### MNXref Version 2018/09/14 ### # #FILE: chem_prop.tsv # #RESOURCE: BiGG #PREFIX: bigg #URL: http://bigg.ucsd.edu #VERSION: 1.3.0, last updated: 2016/11/21 (downloaded on 2017/04/11) #LICENSE: # Copyright 2015 The Regents of the University of California # # All Rights Reserved # # Permission to use, copy, modify and distribute any part of BiGG Models # for educational, research and non-profit purposes, without fee, and # without a written agreement is hereby granted, provided that the above # copyright notice, this paragraph and the following three paragraphs # appear in all copies. # # Those desiring to incorporate BiGG Models into commercial products or # use for commercial purposes should contact the Technology Transfer & # Intellectual Property Services, University of California, San Diego, # 9500 Gilman Drive, Mail Code 0910, La Jolla, CA 92093-0910, Ph: (858) # 534-5815, FAX: (858) 534-7345, e-mail: invent@ucsd.edu. # # In no event shall the University of California be liable to any party # for direct, indirect, special, incidental, or consequential damages, # including lost profits, arising out of the use of this bigg database, # even if the University of California has been advised of the possibility # of such damage. # # The BiGG Models provided herein is on an "as is" basis, and the # University of California has no obligation to provide maintenance, # support, updates, enhancements, or modifications. 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This agreement cannot be terminated by any other mechanism or # for any other reason than those stated herein. # # Place of Court # The exclusive venue for all disputes arising from or in connection with # this Agreement is Mannheim, Germany (HRB 337446), when the Licensee is a # business person, a legal entity governed by public law, or a special # fund governed by public law, or does not have a general place of # jurisdiction within the Federal Republic of Germany. Address all # correspondence regarding this license to electronic mail address: # sabiork at h-its.org Any inquiries and comments regarding bugs, bug # fixes, enhancements, modifications or any other similar issues should be # directed to: sabiork at h-its.org # # Copyright 2007 by HITS, gGmbH. All rights reserved. # (http://sabiork.h-its.org/layouts/content/termscondition.gsp) # #RESOURCE: The SEED #PREFIX: seed #URL: http://modelseed.org #VERSION: (downloaded on 2017/04/13) #LICENSE: # All tools and datasets that make up the SEED are in the public domain. # (http://modelseed.org) # #RESOURCE: SwissLipids #PREFIX: slm #URL: http://www.swisslipids.org/ #VERSION: (downloaded on 2017/04/13) #LICENSE: # SwissLipids is licensed under a Creative Commons Attribution-Non # Commercial-NoDerivatives 4.0 International License. # # Commercial users and those who wish to use this work for commercial # purposes please contact the SIB technology transfer officer at: # marc.filliettaz@genebio.com # (http://www.swisslipids.org/#/downloads) # # #MNX_ID Description Formula Charge Mass InChI SMILES Source InChIKey BIOMASS Biomass 0 NA seed:cpd11416 MNXM0 molecular entity chebi:23367 MNXM01 H(+) H 1 1.00794 InChI=1S/p+1 [H+] MNXM01 GPRLSGONYQIRFK-UHFFFAOYSA-N MNXM1 H(+) H 1 1.00739 InChI=1S/p+1 [H+] chebi:15378 GPRLSGONYQIRFK-UHFFFAOYSA-N MNXM2 H2O H2O 0 18.0153 InChI=1S/H2O/h1H2 [H]O[H] chebi:15377 XLYOFNOQVPJJNP-UHFFFAOYSA-N MNXM3 ATP C10H12N5O13P3 -4 503.1515 InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:30616 ZKHQWZAMYRWXGA-KQYNXXCUSA-J MNXM4 O2 O2 0 31.9988 InChI=1S/O2/c1-2 O=O chebi:15379 MYMOFIZGZYHOMD-UHFFFAOYSA-N MNXM5 NADP(+) C21H25N7O17P3 -3 740.3828 InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O chebi:58349 XJLXINKUBYWONI-NNYOXOHSSA-K MNXM6 NADPH C21H26N7O17P3 -4 741.3913 InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-4/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O chebi:57783 ACFIXJIJDZMPPO-NNYOXOHSSA-J MNXM7 ADP C10H12N5O10P2 -3 424.1789 InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:456216 XTWYTFMLZFPYCI-KQYNXXCUSA-K MNXM8 NAD(+) C21H26N7O14P2 -1 662.4177 InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O chebi:57540 BAWFJGJZGIEFAR-NNYOXOHSSA-M MNXM9 phosphate HO4P -2 95.9804 InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 OP([O-])([O-])=O chebi:43474 NBIIXXVUZAFLBC-UHFFFAOYSA-L MNXM10 NADH C21H27N7O14P2 -2 663.4262 InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O chebi:57945 BOPGDPNILDQYTO-NNYOXOHSSA-L MNXM11 diphosphate HO7P2 -3 174.9529 InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3 OP([O-])(=O)OP([O-])([O-])=O chebi:33019 XPPKVPWEQAFLFU-UHFFFAOYSA-K MNXM12 CoA C21H32N7O16P3S -4 763.505 InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-4/t11-,14-,15-,16+,20-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS chebi:57287 RGJOEKWQDUBAIZ-IBOSZNHHSA-J MNXM13 CO2 CO2 0 44.0095 InChI=1S/CO2/c2-1-3 O=C=O chebi:16526 CURLTUGMZLYLDI-UHFFFAOYSA-N MNXM14 AMP C10H12N5O7P -2 345.2064 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:456215 UDMBCSSLTHHNCD-KQYNXXCUSA-L MNXM15 NH4(+) H4N 1 18.0379 InChI=1S/H3N/h1H3/p+1 [H][N+]([H])([H])[H] chebi:28938 QGZKDVFQNNGYKY-UHFFFAOYSA-O MNXM16 S-adenosyl-L-methionine C15H23N6O5S 1 399.445 InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1 C[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 chebi:59789 MEFKEPWMEQBLKI-AIRLBKTGSA-O MNXM17 UDP C9H11N2O12P2 -3 401.139 InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O chebi:58223 XCCTYIAWTASOJW-XVFCMESISA-K MNXM19 S-adenosyl-L-homocysteine C14H20N6O5S 0 384.411 InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O chebi:57856 ZJUKTBDSGOFHSH-WFMPWKQPSA-N MNXM20 2-oxoglutarate C5H4O5 -2 144.0834 InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2 [O-]C(=O)CCC(=O)C([O-])=O chebi:16810 KPGXRSRHYNQIFN-UHFFFAOYSA-L MNXM21 acetyl-CoA C23H34N7O17P3S -4 805.541 InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/p-4/t13-,16-,17-,18+,22-/m1/s1 CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57288 ZSLZBFCDCINBPY-ZSJPKINUSA-J MNXM22 H2O2 H2O2 0 34.0147 InChI=1S/H2O2/c1-2/h1-2H [H]OO[H] chebi:16240 MHAJPDPJQMAIIY-UHFFFAOYSA-N MNXM23 pyruvate C3H3O3 -1 87.0547 InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1 CC(=O)C([O-])=O chebi:15361 LCTONWCANYUPML-UHFFFAOYSA-M MNXM24 AH2 RH2 chebi:17499 MNXM25 succinate C4H4O4 -2 116.0733 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2 [O-]C(=O)CCC([O-])=O chebi:30031 KDYFGRWQOYBRFD-UHFFFAOYSA-L MNXM26 acetate C2H3O2 -1 59.0446 InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1 CC([O-])=O chebi:30089 QTBSBXVTEAMEQO-UHFFFAOYSA-M MNXM27 Na(+) Na 1 22.98922 InChI=1S/Na/q+1 [Na+] chebi:29101 FKNQFGJONOIPTF-UHFFFAOYSA-N MNXM28 Met-tRNA(Met) chebi:16635 MNXM29 glycine C2H5NO2 0 75.0666 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) [NH3+]CC([O-])=O chebi:57305 DHMQDGOQFOQNFH-UHFFFAOYSA-N MNXM30 GDP C10H12N5O11P2 -3 440.1783 InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:58189 QGWNDRXFNXRZMB-UUOKFMHZSA-K MNXM31 CMP C9H12N3O8P -2 321.1817 InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1 Nc1ccn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1 chebi:60377 IERHLVCPSMICTF-XVFCMESISA-L MNXM32 L-alanine C3H7NO2 0 89.0932 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 C[C@H]([NH3+])C([O-])=O chebi:57972 QNAYBMKLOCPYGJ-REOHCLBHSA-N MNXM33 FAD C27H30N9O15P2 -3 782.5276 InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p-3/t14-,15+,16+,19-,20+,21+,26+/m0/s1 Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C chebi:57692 IMGVNJNCCGXBHD-UYBVJOGSSA-K MNXM34 (2E,6E)-farnesyl diphosphate C15H25O7P2 -3 379.304 InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11+ CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O chebi:175763 VWFJDQUYCIWHTN-YFVJMOTDSA-K MNXM35 A R chebi:13193 MNXM36 Donor-H2 NA seed:cpd26978 MNXM37 L-glutamine C5H10N2O3 0 146.1445 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 NC(=O)CC[C@H]([NH3+])C([O-])=O chebi:58359 ZDXPYRJPNDTMRX-VKHMYHEASA-N MNXM38 FADH2 C27H33N9O15P2 -2 785.5508 InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/p-2/t14-,15+,16+,19-,20+,21+,26+/m0/s1 Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C chebi:58307 YPZRHBJKEMOYQH-UYBVJOGSSA-L MNXM39 formate CHO2 -1 45.018 InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1 [H]C([O-])=O chebi:15740 BDAGIHXWWSANSR-UHFFFAOYSA-M MNXM40 malonyl-CoA C24H33N7O19P3S -5 848.543 InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/p-5/t12-,17-,18-,19+,23-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O chebi:57384 LTYOQGRJFJAKNA-DVVLENMVSA-I MNXM41 D-glucose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O chebi:4167 WQZGKKKJIJFFOK-GASJEMHNSA-N MNXM42 L-aspartate C4H6NO4 -1 132.0953 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 [NH3+][C@@H](CC([O-])=O)C([O-])=O chebi:29991 CKLJMWTZIZZHCS-REOHCLBHSA-M MNXM43 chloride Cl -1 35.454 InChI=1S/ClH/h1H/p-1 [Cl-] chebi:17996 VEXZGXHMUGYJMC-UHFFFAOYSA-M MNXM44 an acyl-CoA C22H31N7O17P3SR -4 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O chebi:58342 MNXM45 adenosine 3',5'-bisphosphate C10H11N5O10P2 -4 423.1716 InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-4/t4-,6-,7-,10-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O chebi:58343 WHTCPDAXWFLDIH-KQYNXXCUSA-J MNXM46 oxaloacetate C4H2O5 -2 130.0568 InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2 [O-]C(=O)CC(=O)C([O-])=O chebi:16452 KHPXUQMNIQBQEV-UHFFFAOYSA-L MNXM47 UDP-N-acetyl-alpha-D-glucosamine C17H25N3O17P2 -2 605.3389 InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O chebi:57705 LFTYTUAZOPRMMI-CFRASDGPSA-L MNXM49 3'-phosphoadenylyl sulfate C10H11N5O13P2S -4 503.235 InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-4/t4-,6-,7-,10-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O chebi:58339 GACDQMDRPRGCTN-KQYNXXCUSA-J MNXM51 GTP C10H12N5O14P3 -4 519.1509 InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:37565 XKMLYUALXHKNFT-UUOKFMHZSA-J MNXM52 UDP-alpha-D-glucose C15H22N2O17P2 -2 564.287 InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:58885 HSCJRCZFDFQWRP-JZMIEXBBSA-L MNXM53 L-serine C3H7NO3 0 105.0926 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 [NH3+][C@@H](CO)C([O-])=O chebi:33384 MTCFGRXMJLQNBG-REOHCLBHSA-N MNXM54 a thiol HSR 0 S[*] chebi:29256 MNXM55 L-cysteine C3H7NO2S 0 121.158 InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 [NH3+][C@@H](CS)C([O-])=O chebi:35235 XUJNEKJLAYXESH-REOHCLBHSA-N MNXM56 formaldehyde CH2O 0 30.026 InChI=1S/CH2O/c1-2/h1H2 [H]C([H])=O chebi:16842 WSFSSNUMVMOOMR-UHFFFAOYSA-N MNXM57 glutathione C10H16N3O6S -1 306.316 InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC([O-])=O)C([O-])=O chebi:57925 RWSXRVCMGQZWBV-WDSKDSINSA-M MNXM58 sulfate O4S -2 96.064 InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 [O-]S([O-])(=O)=O chebi:16189 QAOWNCQODCNURD-UHFFFAOYSA-L MNXM59 a 1,2-diacyl-sn-glycerol C5H6O5R2 0 OC[C@@H](COC([*])=O)OC([*])=O chebi:17815 MNXM60 hydrogencarbonate CHO3 -1 61.0174 InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1 OC([O-])=O chebi:17544 BVKZGUZCCUSVTD-UHFFFAOYSA-M MNXM61 L-methionine C5H11NO2S 0 149.211 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 CSCC[C@H]([NH3+])C([O-])=O chebi:57844 FFEARJCKVFRZRR-BYPYZUCNSA-N MNXM62 a 1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol) C11H16O13PR2 -1 O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O chebi:57880 MNXM63 CTP C9H12N3O14P3 -4 479.1268 InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1 chebi:37563 PCDQPRRSZKQHHS-XVFCMESISA-J MNXM66 sn-glycerol 3-phosphate C3H7O6P -2 170.0589 InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m1/s1 OC[C@@H](O)COP([O-])([O-])=O chebi:57597 AWUCVROLDVIAJX-GSVOUGTGSA-L MNXM67 a 1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate) C11H14O19P3R2 -5 [H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O chebi:58456 MNXM69 glyoxylate C2HO3 -1 73.0281 InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/p-1 [H]C(=O)C([O-])=O chebi:36655 HHLFWLYXYJOTON-UHFFFAOYSA-M MNXM70 L-arginine C6H15N4O2 1 175.2084 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1 NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O chebi:32682 ODKSFYDXXFIFQN-BYPYZUCNSA-O MNXM71 tRNA(Gln) chebi:29168 MNXM72 a fatty acid CO2R -1 [O-]C([*])=O chebi:28868 MNXM73 phosphoenolpyruvate C3H2O6P -3 165.0198 InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-3 [O-]C(=O)C(=C)OP([O-])([O-])=O chebi:58702 DTBNBXWJWCWCIK-UHFFFAOYSA-K MNXM74 D-glyceraldehyde 3-phosphate C3H5O6P -2 168.0431 InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m0/s1 [H]C(=O)[C@H](O)COP([O-])([O-])=O chebi:59776 LXJXRIRHZLFYRP-VKHMYHEASA-L MNXM75 acetaldehyde C2H4O 0 44.0526 InChI=1S/C2H4O/c1-2-3/h2H,1H3 [H]C(C)=O chebi:15343 IKHGUXGNUITLKF-UHFFFAOYSA-N MNXM76 L-tyrosine C9H11NO3 0 181.1885 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 [NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O chebi:58315 OUYCCCASQSFEME-QMMMGPOBSA-N MNXM77 dihydroxyacetone phosphate C3H5O6P -2 168.0431 InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)/p-2 OCC(=O)COP([O-])([O-])=O chebi:57642 GNGACRATGGDKBX-UHFFFAOYSA-L MNXM78 L-lysine C6H15N2O2 1 147.195 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1 [NH3+]CCCC[C@H]([NH3+])C([O-])=O chebi:32551 KDXKERNSBIXSRK-YFKPBYRVSA-O MNXM79 (6S)-5,6,7,8-tetrahydrofolate C19H21N7O6 -2 443.4144 InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t11-,12-/m0/s1 Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1 chebi:57453 MSTNYGQPCMXVAQ-RYUDHWBXSA-L MNXM80 UMP C9H11N2O9P -2 322.1665 InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1ccc(=O)[nH]c1=O chebi:57865 DJJCXFVJDGTHFX-XVFCMESISA-L MNXM82 GDP-alpha-D-mannose C16H23N5O16P2 -2 603.3263 InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O chebi:57527 MVMSCBBUIHUTGJ-GDJBGNAASA-L MNXM83 isopentenyl diphosphate C5H9O7P2 -3 243.0699 InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/p-3 CC(=C)CCOP([O-])(=O)OP([O-])([O-])=O chebi:128769 NUHSROFQTUXZQQ-UHFFFAOYSA-K MNXM85 alditol (CH2O)nC2H6O2 0 chebi:17522 MNXM86 propanoyl-CoA C24H36N7O17P3S -4 819.568 InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1 CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57392 QAQREVBBADEHPA-IEXPHMLFSA-J MNXM87 UDP-alpha-D-glucuronate C15H19N2O18P2 -3 577.2631 InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O chebi:58052 HDYANYHVCAPMJV-LXQIFKJMSA-K MNXM88 hexadecanoyl-CoA C37H62N7O17P3S -4 1001.913 InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t26-,30-,31-,32+,36-/m1/s1 CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57379 MNBKLUUYKPBKDU-BBECNAHFSA-J MNXM89 sulfur S 0 32.065 InChI=1S/S [S] chebi:26833 NINIDFKCEFEMDL-UHFFFAOYSA-N MNXM90 choline C5H14NO 1 104.1702 InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 C[N+](C)(C)CCO chebi:15354 OEYIOHPDSNJKLS-UHFFFAOYSA-N MNXM91 5-phospho-alpha-D-ribose 1-diphosphate C5H8O14P3 -5 385.0326 InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/p-5/t2-,3-,4-,5-/m1/s1 O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O chebi:58017 PQGCEDQWHSBAJP-TXICZTDVSA-I MNXM92 succinyl-CoA C25H35N7O19P3S -5 862.57 InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t13-,18-,19-,20+,24-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC([O-])=O chebi:57292 VNOYUJKHFWYWIR-ITIYDSSPSA-I MNXM93 fumarate C4H2O4 -2 114.0574 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+ [O-]C(=O)\C=C\C([O-])=O chebi:29806 VZCYOOQTPOCHFL-OWOJBTEDSA-L MNXM94 L-tryptophan C11H12N2O2 0 204.2252 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O chebi:57912 QIVBCDIJIAJPQS-VIFPVBQESA-N MNXM95 K(+) K 1 39.0978 InChI=1S/K/q+1 [K+] chebi:29103 NPYPAHLBTDXSSS-UHFFFAOYSA-N MNXM97 L-phenylalanine C9H11NO2 0 165.1891 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 [NH3+][C@@H](Cc1ccccc1)C([O-])=O chebi:58095 COLNVLDHVKWLRT-QMMMGPOBSA-N MNXM98 (S)-malate C4H4O5 -2 132.0727 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1 O[C@@H](CC([O-])=O)C([O-])=O chebi:15589 BJEPYKJPYRNKOW-REOHCLBHSA-L MNXM99 alpha-D-glucose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O chebi:17925 WQZGKKKJIJFFOK-DVKNGEFBSA-N MNXM100 (2E)-geranyl diphosphate C10H17O7P2 -3 311.1869 InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7+ CC(C)=CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O chebi:58057 GVVPGTZRZFNKDS-JXMROGBWSA-K MNXM101 Ornithine aspartate C9H19N3O6 0 265.2637 InChI=1S/C5H12N2O2.C4H7NO4/c6-3-1-2-4(7)5(8)9;5-2(4(8)9)1-3(6)7/h4H,1-3,6-7H2,(H,8,9);2H,1,5H2,(H,6,7)(H,8,9)/t4-;2-/m00/s1 NCCC[C@H](N)C(O)=O.N[C@@H](CC(O)=O)C(O)=O kegg:D08303 IXUZXIMQZIMPSQ-ZBRNBAAYSA-N MNXM102 a 1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol 3-phosphate) C11H15O16P2R2 -3 [H][C@@](COC([*])=O)(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O chebi:58088 MNXM103 cholesterol C27H46O 0 386.6535 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:16113 HVYWMOMLDIMFJA-DPAQBDIFSA-N MNXM104 a sphingosine ceramide C19H36NO3R 0 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O metacyc:N-Acylsphingosine MNXM105 beta-D-glucose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O chebi:15903 WQZGKKKJIJFFOK-VFUOTHLCSA-N MNXM106 a 1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate) C11H13O22P4R2 -7 [H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O chebi:57836 MNXM107 nitrite NO2 -1 46.006 InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1 [O-]N=O chebi:16301 IOVCWXUNBOPUCH-UHFFFAOYSA-M MNXM108 hexadecanoate C16H31O2 -1 255.4167 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1 CCCCCCCCCCCCCCCC([O-])=O chebi:7896 IPCSVZSSVZVIGE-UHFFFAOYSA-M MNXM110 a 1,2-diacyl-sn-glycero-3-phosphocholine C10H18NO8PR2 0 C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O chebi:57643 MNXM111 Fe(2+) Fe 2 55.844 InChI=1S/Fe/q+2 [Fe++] chebi:29033 CWYNVVGOOAEACU-UHFFFAOYSA-N MNXM112 beta-D-galactose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O chebi:27667 WQZGKKKJIJFFOK-FPRJBGLDSA-N MNXM113 GMP C10H12N5O8P -2 361.2058 InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:58115 RQFCJASXJCIDSX-UUOKFMHZSA-L MNXM114 L-proline C5H9NO2 0 115.1305 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 [O-]C(=O)[C@@H]1CCC[NH2+]1 chebi:60039 ONIBWKKTOPOVIA-BYPYZUCNSA-N MNXM115 phosphatidylethanolamine C7H12NO8PR2 0 [NH3+]CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O chebi:16038 MNXM116 D-ribofuranose 5-phosphate C5H9O8P -2 228.095 InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5?/m1/s1 OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:78346 KTVPXOYAKDPRHY-SOOFDHNKSA-L MNXM117 urea CH4N2O 0 60.0553 InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) NC(N)=O chebi:16199 XSQUKJJJFZCRTK-UHFFFAOYSA-N MNXM118 putrescine C4H14N2 2 90.1663 InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2 [NH3+]CCCC[NH3+] chebi:326268 KIDHWZJUCRJVML-UHFFFAOYSA-P MNXM119 FMN C17H18N4O9P -3 453.3216 InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3,20,25,26,27,28,29)/p-3/t11-,12+,14-/m0/s1 Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C chebi:58210 ANKZYBDXHMZBDK-SCRDCRAPSA-K MNXM121 UTP C9H11N2O15P3 -4 480.1115 InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O chebi:46398 PGAVKCOVUIYSFO-XVFCMESISA-J MNXM122 1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol 4-phosphate) C11H15O16P2R2 -3 [H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC([*])=O chebi:58178 MNXM123 homocysteine zwitterion C4H9NO2S 0 135.185 InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) [NH3+]C(CCS)C([O-])=O chebi:58065 FFFHZYDWPBMWHY-UHFFFAOYSA-N MNXM124 spermidine C7H22N3 3 148.268 InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3 [NH3+]CCCC[NH2+]CCC[NH3+] chebi:57834 ATHGHQPFGPMSJY-UHFFFAOYSA-Q MNXM125 IMP C10H11N4O8P -2 346.1912 InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O chebi:58053 GRSZFWQUAKGDAV-KQYNXXCUSA-L MNXM126 3-phospho-D-glycerate C3H4O7P -3 183.0351 InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1 O[C@H](COP([O-])([O-])=O)C([O-])=O chebi:58272 OSJPPGNTCRNQQC-UWTATZPHSA-K MNXM127 myo-inositol C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O chebi:17268 CDAISMWEOUEBRE-GPIVLXJGSA-N MNXM128 Ca(2+) Ca 2 40.077 InChI=1S/Ca/q+2 [Ca++] chebi:29108 BHPQYMZQTOCNFJ-UHFFFAOYSA-N MNXM129 L-ascorbate C6H7O6 -1 175.1167 InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m0/s1 [H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO chebi:38290 CIWBSHSKHKDKBQ-JLAZNSOCSA-M MNXM130 (S)-2,3-epoxysqualene C30H50O 0 426.7174 InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CC[C@@H]1OC1(C)C chebi:15441 QYIMSPSDBYKPPY-RSKUXYSASA-N MNXM131 citrate C6H5O7 -3 189.1013 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 OC(CC([O-])=O)(CC([O-])=O)C([O-])=O chebi:16947 KRKNYBCHXYNGOX-UHFFFAOYSA-K MNXM132 dimethylallyl diphosphate C5H9O7P2 -3 243.0699 InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3 CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O chebi:57623 CBIDRCWHNCKSTO-UHFFFAOYSA-K MNXM133 acetoacetyl-CoA C25H36N7O18P3S -4 847.578 InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57286 OJFDKHTZOUZBOS-CITAKDKDSA-J MNXM134 L-histidine C6H9N3O2 0 155.1546 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 [NH3+][C@@H](Cc1c[nH]cn1)C([O-])=O chebi:57595 HNDVDQJCIGZPNO-YFKPBYRVSA-N MNXM135 (5Z,8Z,11Z,14Z)-eicosatetraenoate C20H31O2 -1 303.4595 InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-15- CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O chebi:32395 YZXBAPSDXZZRGB-DOFZRALJSA-M MNXM136 dolichyl-4 phosphate C25H43O4P -2 438.5814 InChI=1S/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H2,26,27,28)/p-2/b22-13+,23-15+,24-17- CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C lipidmaps:LMPR03080015 GYBNOAFGEKAZTA-QOLULZROSA-L MNXM137 NAD-P-OR-NOP NA seed:cpd27638 MNXM138 carbamoyl phosphate CH2NO5P -2 139.0051 InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)/p-2 NC(=O)OP([O-])([O-])=O chebi:58228 FFQKYPRQEYGKAF-UHFFFAOYSA-L MNXM139 geranylgeranyl diphosphate C20H33O7P2 -3 447.421 InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15+ CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O chebi:57533 OINNEUNVOZHBOX-QIRCYJPOSA-K MNXM140 L-leucine C6H13NO2 0 131.1729 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 CC(C)C[C@H]([NH3+])C([O-])=O chebi:57427 ROHFNLRQFUQHCH-YFKPBYRVSA-N MNXM141 CMP-N-acetyl-beta-neuraminate C20H29N4O16P -2 612.4363 InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/p-2/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1 [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:57812 TXCIAUNLDRJGJZ-BILDWYJOSA-L MNXM142 L-threonine C4H9NO3 0 119.1192 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 C[C@@H](O)[C@H]([NH3+])C([O-])=O chebi:57926 AYFVYJQAPQTCCC-GBXIJSLDSA-N MNXM143 N-acetyl-D-glucosamine C8H15NO6 0 221.2078 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O chebi:506227 OVRNDRQMDRJTHS-RTRLPJTCSA-N MNXM144 beta-alanine C3H7NO2 0 89.0932 InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) [NH3+]CCC([O-])=O chebi:57966 UCMIRNVEIXFBKS-UHFFFAOYSA-N MNXM145 D-ribulose 5-phosphate C5H9O8P -2 228.095 InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m1/s1 OCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O chebi:58121 FNZLKVNUWIIPSJ-UHNVWZDZSA-L MNXM146 L-threo-5,6,7,8-tetrahydrobiopterin C9H15N5O3 0 241.2471 InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4-,6+/m1/s1 [H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@@H](C)O metacyc:CPD-14054 FNKQXYHWGSIFBK-KODRXGBYSA-N MNXM147 L-asparagine C4H8N2O3 0 132.1179 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 NC(=O)C[C@H]([NH3+])C([O-])=O chebi:58048 DCXYFEDJOCDNAF-REOHCLBHSA-N MNXM148 thioredoxin disulfide C6H9N2O2S2R4 1 [*]N[C@@H](CSSC[C@H]([NH2+][*])C([*])=O)C([*])=O chebi:18191 MNXM149 Zn(2+) Zn 2 65.408 InChI=1S/Zn/q+2 [Zn++] chebi:29105 PTFCDOFLOPIGGS-UHFFFAOYSA-N MNXM150 S-methyl-5'-thioadenosine C11H15N5O3S 0 297.334 InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 chebi:17509 WUUGFSXJNOTRMR-IOSLPCCCSA-N MNXM151 glutathione disulfide C20H30N6O12S2 -2 610.616 InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O chebi:58297 YPZRWBKMTBYPTK-BJDJZHNGSA-L MNXM152 dTDP C10H13N2O11P2 -3 399.1662 InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O chebi:58369 UJLXYODCHAELLY-XLPZGREQSA-K MNXM153 3-(4-hydroxyphenyl)pyruvate C9H7O4 -1 179.15 InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1 Oc1ccc(CC(=O)C([O-])=O)cc1 chebi:36242 KKADPXVIOXHVKN-UHFFFAOYSA-M MNXM154 acetoacetate C4H5O3 -1 101.0812 InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1 CC(=O)CC([O-])=O chebi:13705 WDJHALXBUFZDSR-UHFFFAOYSA-M MNXM155 thioredoxin dithiol chebi:15967 MNXM156 D-alanine C3H7NO2 0 89.0932 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 C[C@@H]([NH3+])C([O-])=O chebi:57416 QNAYBMKLOCPYGJ-UWTATZPHSA-N MNXM157 methanol CH4O 0 32.0419 InChI=1S/CH4O/c1-2/h2H,1H3 CO chebi:17790 OKKJLVBELUTLKV-UHFFFAOYSA-N MNXM158 uracil C4H4N2O2 0 112.0868 InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) O=c1cc[nH]c(=O)[nH]1 chebi:17568 ISAKRJDGNUQOIC-UHFFFAOYSA-N MNXM159 2-oxobutanoate C4H5O3 -1 101.0812 InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1 CCC(=O)C([O-])=O chebi:16763 TYEYBOSBBBHJIV-UHFFFAOYSA-M MNXM160 D-glucopyranose 6-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O chebi:61548 NBSCHQHZLSJFNQ-GASJEMHNSA-L MNXM161 pyridoxal 5'-phosphate C8H8NO6P -2 245.1271 InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2 [H]C(=O)c1c(COP([O-])([O-])=O)cnc(C)c1O chebi:597326 NGVDGCNFYWLIFO-UHFFFAOYSA-L MNXM162 D-threo-isocitrate C6H5O7 -3 189.1013 InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m0/s1 O[C@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O chebi:15562 ODBLHEXUDAPZAU-ZAFYKAAXSA-K MNXM163 iodide I -1 126.90502 InChI=1S/HI/h1H/p-1 [I-] chebi:16382 XMBWDFGMSWQBCA-UHFFFAOYSA-M MNXM164 4-hydroxybenzoate C7H5O3 -1 137.1133 InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1 Oc1ccc(cc1)C([O-])=O chebi:17879 FJKROLUGYXJWQN-UHFFFAOYSA-M MNXM165 maltose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O chebi:17306 GUBGYTABKSRVRQ-PICCSMPSSA-N MNXM166 a menaquinone (C5H8)nC11H8O2 0 chebi:16374 MNXM167 sucrose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O chebi:17992 CZMRCDWAGMRECN-UGDNZRGBSA-N MNXM168 adenine C5H5N5 0 135.1267 InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) Nc1ncnc2[nH]cnc12 chebi:16708 GFFGJBXGBJISGV-UHFFFAOYSA-N MNXM169 reduced ferredoxin chebi:17513 MNXM170 a 1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate) C11H14O19P3R2 -5 [H][C@@](COC([*])=O)(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O chebi:57923 MNXM172 succinate semialdehyde C4H5O3 -1 101.0812 InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/p-1 [O-]C(=O)CCC=O chebi:57706 UIUJIQZEACWQSV-UHFFFAOYSA-M MNXM173 (R)-carnitine C7H15NO3 0 161.1989 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 C[N+](C)(C)C[C@H](O)CC([O-])=O chebi:16347 PHIQHXFUZVPYII-ZCFIWIBFSA-N MNXM174 xanthine C5H4N4O2 0 152.1109 InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) O=c1[nH]c2[nH]cnc2c(=O)[nH]1 chebi:17712 LRFVTYWOQMYALW-UHFFFAOYSA-N MNXM175 D-fructose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O chebi:37721 RFSUNEUAIZKAJO-VRPWFDPXSA-N MNXM176 a ubiquinone C9H10O4(C5H8)n 0 chebi:16389 MNXM178 oxidized ferredoxin chebi:17908 MNXM179 (S)-lactate C3H5O3 -1 89.0705 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1 C[C@H](O)C([O-])=O chebi:16651 JVTAAEKCZFNVCJ-REOHCLBHSA-M MNXM180 a 1-acyl-sn-glycero-3-phosphocholine C9H19NO7PR 0 C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC([*])=O chebi:58168 MNXM181 catechol C6H6O2 0 110.1106 InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H Oc1ccccc1O chebi:18135 YCIMNLLNPGFGHC-UHFFFAOYSA-N MNXM182 D-mannose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:4208 WQZGKKKJIJFFOK-QTVWNMPRSA-N MNXM183 (6R)-5,10-methylenetetrahydrofolate C20H21N7O6 -2 455.4251 InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t12-,13+/m1/s1 [H][C@@]12CN(CN1c1c(NC2)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O chebi:15636 QYNUQALWYRSVHF-OLZOCXBDSA-L MNXM184 carboxyacetyl-[acyl-carrier protein] C3H2O3SR -1 [O-]C(=O)CC(=O)S[*] chebi:17330 MNXM185 a long chain fatty alcohol HOR 0 O[*] chebi:17135 MNXM186 D-xylulose 5-phosphate C5H9O8P -2 228.095 InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m1/s1 OCC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O chebi:57737 FNZLKVNUWIIPSJ-RFZPGFLSSA-L MNXM187 phosphoethanolamine C2H7NO4P -1 140.0556 InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1 [NH3+]CCOP([O-])([O-])=O chebi:58190 SUHOOTKUPISOBE-UHFFFAOYSA-M MNXM188 anthranilate C7H6NO2 -1 136.1286 InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1 Nc1ccccc1C([O-])=O chebi:16567 RWZYAGGXGHYGMB-UHFFFAOYSA-M MNXM189 D-glycerate C3H5O4 -1 105.0699 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m1/s1 OC[C@@H](O)C([O-])=O chebi:16659 RBNPOMFGQQGHHO-UWTATZPHSA-M MNXM191 ubiquinol-8 C49H76O4 0 729.1253 InChI=1S/C49H76O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+ COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC chebi:61682 LOJUQFSPYHMHEO-SGHXUWJISA-N MNXM192 4-aminobutanoate C4H9NO2 0 103.1198 InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) [NH3+]CCCC([O-])=O chebi:59888 BTCSSZJGUNDROE-UHFFFAOYSA-N MNXM193 GDP-beta-L-fucose C16H23N5O15P2 -2 587.3269 InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1 C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O chebi:57273 LQEBEXMHBLQMDB-JGQUBWHWSA-L MNXM194 nicotinate beta-D-ribonucleotide C11H12NO9P -2 333.1891 InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p-2/t7-,8-,9-,10-/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=O chebi:57502 JOUIQRNQJGXQDC-ZYUZMQFOSA-L MNXM195 H2 H2 0 2.01588 InChI=1S/H2/h1H [H][H] chebi:18276 UFHFLCQGNIYNRP-UHFFFAOYSA-N MNXM196 Fe(3+) Fe 3 55.843 InChI=1S/Fe/q+3 [Fe+3] chebi:29034 VTLYFUHAOXGGBS-UHFFFAOYSA-N MNXM197 (S)-3-hydroxy-3-methylglutaryl-CoA C27H39N7O20P3S -5 906.622 InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14-,19-,20-,21+,25-,27+/m1/s1 C[C@](O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:43074 CABVTRNMFUVUDM-VRHQGPGLSA-I MNXM198 alpha,alpha-trehalose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:16551 HDTRYLNUVZCQOY-LIZSDCNHSA-N MNXM199 L-valine C5H11NO2 0 117.1463 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 CC(C)[C@H]([NH3+])C([O-])=O chebi:57762 KZSNJWFQEVHDMF-BYPYZUCNSA-N MNXM200 1D-myo-inositol 1,4,5-trisphosphate C6H9O15P3 -6 414.0512 InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2+,3+,4-,5-,6-/m1/s1 O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])([O-])=O chebi:203600 MMWCIQZXVOZEGG-XJTPDSDZSA-H MNXM201 a CDP-1,2-diacyl-sn-glycerol C14H17N3O15P2R2 -2 Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1 chebi:58332 MNXM202 a ubiquinol C9H12O4(C5H8)n 0 chebi:17976 MNXM203 sphing-4-enine C18H38NO2 1 300.4993 InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO chebi:57756 WWUZIQQURGPMPG-KRWOKUGFSA-O MNXM204 3,4-dihydroxybenzoate C7H5O4 -1 153.1127 InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1 Oc1ccc(cc1O)C([O-])=O chebi:36241 YQUVCSBJEUQKSH-UHFFFAOYSA-M MNXM205 dopamine C8H12NO2 1 154.1858 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1 [NH3+]CCc1ccc(O)c(O)c1 chebi:59905 VYFYYTLLBUKUHU-UHFFFAOYSA-O MNXM207 nitrate NO3 -1 62.0054 InChI=1S/NO3/c2-1(3)4/q-1 [O-][N+]([O-])=O chebi:17632 NHNBFGGVMKEFGY-UHFFFAOYSA-N MNXM208 FMNH2 C17H21N4O9P -2 456.3449 InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C chebi:57618 YTNIXZGTHTVJBW-SCRDCRAPSA-L MNXM209 1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate) C11H14O19P3R2 -5 [H][C@@](COC([*])=O)(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O chebi:57658 MNXM210 enol-phenylpyruvate C9H7O3 -1 163.1506 InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/p-1 OC(=Cc1ccccc1)C([O-])=O chebi:16815 DEDGUGJNLNLJSR-UHFFFAOYSA-M MNXM211 L-citrulline C6H13N3O3 0 175.1857 InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 NC(=O)NCCC[C@H]([NH3+])C([O-])=O chebi:57743 RHGKLRLOHDJJDR-BYPYZUCNSA-N MNXM212 adenosine C10H13N5O4 0 267.2413 InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chebi:16335 OIRDTQYFTABQOQ-KQYNXXCUSA-N MNXM213 hypoxanthine C5H4N4O 0 136.1115 InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) O=c1[nH]cnc2nc[nH]c12 chebi:17368 FDGQSTZJBFJUBT-UHFFFAOYSA-N MNXM214 (2E)-butenoyl-CoA C25H36N7O17P3S -4 831.579 InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/b5-4+/t14-,18-,19-,20+,24-/m1/s1 C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57332 KFWWCMJSYSSPSK-PAXLJYGASA-J MNXM215 alpha-D-glucose 6-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1 O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O chebi:58225 NBSCHQHZLSJFNQ-DVKNGEFBSA-L MNXM216 nicotinamide C6H6N2O 0 122.1246 InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) NC(=O)c1cccnc1 chebi:17154 DFPAKSUCGFBDDF-UHFFFAOYSA-N MNXM217 benzoate C7H5O2 -1 121.1139 InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1 [O-]C(=O)c1ccccc1 chebi:16150 WPYMKLBDIGXBTP-UHFFFAOYSA-M MNXM218 ethanolamine C2H8NO 1 62.0905 InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1 [NH3+]CCO chebi:57603 HZAXFHJVJLSVMW-UHFFFAOYSA-O MNXM219 allysine C6H11NO3 0 145.1564 InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10) [H]C(=O)CCCC([NH3+])C([O-])=O chebi:17027 GFXYTQPNNXGICT-UHFFFAOYSA-N MNXM220 CDP C9H12N3O11P2 -3 400.1542 InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1 chebi:58069 ZWIADYZPOWUWEW-XVFCMESISA-K MNXM221 1,2-diacyl-sn-glycero-3-phospho-L-serine C8H11NO10PR2 -1 [NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O chebi:57262 MNXM222 glycolate C2H3O3 -1 75.044 InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1 OCC([O-])=O chebi:29805 AEMRFAOFKBGASW-UHFFFAOYSA-M MNXM223 menaquinol-8 C51H74O2 0 719.1321 InChI=1S/C51H74O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36,52-53H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O chebi:61684 OIEZRVBFVPGODT-WQWYCSGDSA-N MNXM224 tetradecanoyl-CoA C35H58N7O17P3S -4 973.86 InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/t24-,28-,29-,30+,34-/m1/s1 CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57385 DUAFKXOFBZQTQE-QSGBVPJFSA-J MNXM226 Saturated-2-Lysophosphatidates NA seed:cpd28166 MNXM227 N-acetylneuraminate C11H18NO9 -1 308.2625 InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11?/m0/s1 [H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:35418 SQVRNKJHWKZAKO-LUWBGTNYSA-M MNXM228 nitric oxide NO 0 30.0061 InChI=1S/NO/c1-2 [N]=O chebi:16480 MWUXSHHQAYIFBG-UHFFFAOYSA-N MNXM229 phosphocholine C5H13NO4P -1 182.1353 InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1 C[N+](C)(C)CCOP([O-])([O-])=O chebi:295975 YHHSONZFOIEMCP-UHFFFAOYSA-M MNXM230 Cytochromes-C-Oxidized R 0 NA seed:cpd26784 MNXM231 L-isoleucine C6H13NO2 0 131.1729 InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 CC[C@H](C)[C@H]([NH3+])C([O-])=O chebi:58045 AGPKZVBTJJNPAG-WHFBIAKZSA-N MNXM232 ubiquinone-8 C49H74O4 0 727.1095 InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+ COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O chebi:61683 ICFIZJQGJAJRSU-SGHXUWJISA-N MNXM233 butanoyl-CoA C25H38N7O17P3S -4 833.594 InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1 CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57371 CRFNGMNYKDXRTN-CITAKDKDSA-J MNXM234 dUMP C9H11N2O8P -2 306.1671 InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-2/t5-,6+,8+/m0/s1 O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1ccc(=O)[nH]c1=O chebi:246422 JSRLJPSBLDHEIO-SHYZEUOFSA-L MNXM235 orotate C5H3N2O4 -1 155.0889 InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1 [O-]C(=O)c1cc(=O)[nH]c(=O)[nH]1 chebi:30839 PXQPEWDEAKTCGB-UHFFFAOYSA-M MNXM236 octadecanoate C18H35O2 -1 283.4698 InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1 CCCCCCCCCCCCCCCCCC([O-])=O chebi:25629 QIQXTHQIDYTFRH-UHFFFAOYSA-M MNXM237 (6S)-10-formyltetrahydrofolate C20H21N7O7 -2 471.4245 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t11-,13+/m1/s1 [H]C(=O)N(C[C@H]1CNc2nc(N)[nH]c(=O)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O chebi:57454 AUFGTPPARQZWDO-YPMHNXCESA-L MNXM238 3-methyl-2-oxobutanoate C5H7O3 -1 115.1078 InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/p-1 CC(C)C(=O)C([O-])=O chebi:11851 QHKABHOOEWYVLI-UHFFFAOYSA-M MNXM239 androst-4-ene-3,17-dione C19H26O2 0 286.4085 InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:16422 AEMFNILZOJDQLW-QAGGRKNESA-N MNXM240 benzoyl-CoA C28H36N7O17P3S -4 867.611 InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1 chebi:57369 VEVJTUNLALKRNO-TYHXJLICSA-J MNXM241 D-glucuronate C6H9O7 -1 193.132 InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6?/m0/s1 OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O chebi:58720 AEMOLEFTQBMNLQ-AQKNRBDQSA-M MNXM242 D-ribose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 OC[C@H]1OC(O)[C@H](O)[C@@H]1O chebi:47013 HMFHBZSHGGEWLO-SOOFDHNKSA-N MNXM243 3',5'-cyclic AMP C10H11N5O6P -1 328.1986 InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O chebi:58165 IVOMOUWHDPKRLL-KQYNXXCUSA-M MNXM244 3-oxopropanoate C3H3O3 -1 87.0547 InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)/p-1 [H]C(=O)CC([O-])=O chebi:33190 OAKURXIZZOAYBC-UHFFFAOYSA-M MNXM245 L-glutamate 5-semialdehyde C5H9NO3 0 131.1299 InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1 [H]C(=O)CC[C@H]([NH3+])C([O-])=O chebi:58066 KABXUUFDPUOJMW-BYPYZUCNSA-N MNXM246 (S)-carnitine C7H15NO3 0 161.1989 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1 C[N+](C)(C)C[C@@H](O)CC([O-])=O chebi:11060 PHIQHXFUZVPYII-LURJTMIESA-N MNXM247 Pro-tRNA(Pro) RC5H8NO chebi:29154 MNXM248 a triacylglycerol C6H5O6R3 0 [*]C(=O)OCC(COC([*])=O)OC([*])=O chebi:17855 MNXM249 heme b C34H30FeN4O4 -2 614.472 InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2 chebi:60344 KABFMIBPWCXCRK-RGGAHWMASA-J MNXM250 L-dehydroascorbate C6H5O6 -1 173.1008 InChI=1S/C6H5O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-8H,1H2/q-1/t2-/m0/s1 OC[C@H](O)[C-]1OC(=O)C(=O)C1=O chebi:58539 OESHPIGALOBJLM-REOHCLBHSA-N MNXM251 all-trans-undecaprenyl phosphate C55H89O4P -2 845.2676 InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O chebi:57654 UFPHFKCTOZIAFY-RDQGWRCRSA-L MNXM252 (S)-dihydroorotate C5H5N2O4 -1 157.1047 InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1/t2-/m0/s1 [O-]C(=O)[C@@H]1CC(=O)NC(=O)N1 chebi:30864 UFIVEPVSAGBUSI-REOHCLBHSA-M MNXM253 D-erythro-7,8-dihydrobiopterin C9H13N5O3 0 239.2312 InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m1/s1 C[C@@H](O)[C@@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O chebi:15375 FEMXZDUTFRTWPE-AWFVSMACSA-N MNXM254 hydrogen cyanide CHN 0 27.0253 InChI=1S/CHN/c1-2/h1H C#N chebi:18407 LELOWRISYMNNSU-UHFFFAOYSA-N MNXM255 methylamine CH6N 1 32.0645 InChI=1S/CH5N/c1-2/h2H2,1H3/p+1 C[NH3+] chebi:59338 BAVYZALUXZFZLV-UHFFFAOYSA-O MNXM256 thiamine diphosphate C12H16N4O7P2S -2 422.292 InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p-2 Cc1c(CCOP([O-])(=O)OP([O-])([O-])=O)sc[n+]1Cc1cnc(C)nc1N chebi:58937 AYEKOFBPNLCAJY-UHFFFAOYSA-L MNXM257 dTMP C10H13N2O8P -2 320.1937 InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1 Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O chebi:63528 GYOZYWVXFNDGLU-XLPZGREQSA-L MNXM258 D-erythrose 4-phosphate C4H7O7P -2 198.069 InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1 [H]C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O chebi:16897 NGHMDNPXVRFFGS-IUYQGCFVSA-L MNXM259 guanine C5H5N5O 0 151.1261 InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) Nc1nc2[nH]cnc2c(=O)[nH]1 chebi:16235 UYTPUPDQBNUYGX-UHFFFAOYSA-N MNXM260 L-kynurenine C10H12N2O3 0 208.2139 InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 Nc1ccccc1C(=O)C[C@H]([NH3+])C([O-])=O chebi:57959 YGPSJZOEDVAXAB-QMMMGPOBSA-N MNXM261 3-phospho-D-glyceroyl phosphate C3H4O10P2 -4 262.0076 InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/p-4/t2-/m1/s1 O[C@H](COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O chebi:57604 LJQLQCAXBUHEAZ-UWTATZPHSA-J MNXM262 prostaglandin H2 C20H31O5 -1 351.4577 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O chebi:57405 YIBNHAJFJUQSRA-YNNPMVKQSA-M MNXM263 2-oxoadipate C6H6O5 -2 158.1099 InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 [O-]C(=O)CCCC(=O)C([O-])=O chebi:57499 FGSBNBBHOZHUBO-UHFFFAOYSA-L MNXM264 4-coumaroyl-CoA C30H38N7O18P3S -4 909.647 InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/b8-5+/t19-,23-,24-,25+,29-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1 chebi:57355 DMZOKBALNZWDKI-MATMFAIHSA-J MNXM265 a 2-oxo carboxylate C2O3R -1 [O-]C(=O)C([*])=O chebi:35179 MNXM266 dCMP C9H12N3O7P -2 305.1823 InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-2/t5-,6+,8+/m0/s1 Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)n1 chebi:57566 NCMVOABPESMRCP-SHYZEUOFSA-L MNXM267 (R)-2-hydroxyglutarate C5H6O5 -2 146.0992 InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1 O[C@H](CCC([O-])=O)C([O-])=O chebi:15801 HWXBTNAVRSUOJR-GSVOUGTGSA-L MNXM268 L-2-aminoadipate C6H10NO4 -1 160.1484 InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 [NH3+][C@@H](CCCC([O-])=O)C([O-])=O chebi:58672 OYIFNHCXNCRBQI-BYPYZUCNSA-M MNXM269 beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11)-N-acylsphing-4-enine C31H56NO13R 0 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O chebi:17950 MNXM270 riboflavin C17H19N4O6 -1 375.3565 InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/p-1/t11-,12+,14-/m0/s1 Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C chebi:57986 AUNGANRZJHBGPY-SCRDCRAPSA-M MNXM271 D-sedoheptulose 7-phosphate C7H13O10P -2 288.147 InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/p-2/t4-,5-,6-,7+/m1/s1 OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O chebi:57483 JDTUMPKOJBQPKX-GBNDHIKLSA-L MNXM272 octadecanoyl-CoA C39H66N7O17P3S -4 1029.967 InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/t28-,32-,33-,34+,38-/m1/s1 CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57394 SIARJEKBADXQJG-LFZQUHGESA-J MNXM274 nicotinate C6H4NO2 -1 122.102 InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1 [O-]C(=O)c1cccnc1 chebi:32544 PVNIIMVLHYAWGP-UHFFFAOYSA-M MNXM275 2-phospho-D-glycerate C3H4O7P -3 183.0351 InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1 OC[C@@H](OP([O-])([O-])=O)C([O-])=O chebi:58289 GXIURPTVHJPJLF-UWTATZPHSA-K MNXM276 4-methylthio-2-oxobutanoate C5H7O3S -1 147.173 InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1 CSCCC(=O)C([O-])=O chebi:16723 SXFSQZDSUWACKX-UHFFFAOYSA-M MNXM277 an aldehyde CHOR 0 [H]C([*])=O chebi:17478 MNXM278 dolichyl phosphate C20H35O4P(C5H8)n -2 chebi:57683 MNXM279 L-dopa C9H11NO4 0 197.1879 InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 [NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O chebi:57504 WTDRDQBEARUVNC-LURJTMIESA-N MNXM280 acetyl phosphate C2H3O5P -2 138.0171 InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/p-2 CC(=O)OP([O-])([O-])=O chebi:22191 LIPOUNRJVLNBCD-UHFFFAOYSA-L MNXM281 7,8-dihydrofolate C19H19N7O6 -2 441.3986 InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t12-/m0/s1 Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)=Nc2c(=O)[nH]1 chebi:57451 OZRNSSUDZOLUSN-LBPRGKRZSA-L MNXM282 taurine C2H7NO3S 0 125.147 InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) [NH3+]CCS([O-])(=O)=O chebi:507393 XOAAWQZATWQOTB-UHFFFAOYSA-N MNXM283 CDP-choline C14H25N4O11P2 -1 487.3166 InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-1/t9-,11-,12-,13-/m1/s1 C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O chebi:58779 RZZPDXZPRHQOCG-OJAKKHQRSA-M MNXM284 UDP-alpha-D-xylose C14H20N2O16P2 -2 534.261 InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1 O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O chebi:57632 DQQDLYVHOTZLOR-OCIMBMBZSA-L MNXM285 (R)-lactate C3H5O3 -1 89.0705 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1 C[C@@H](O)C([O-])=O chebi:16004 JVTAAEKCZFNVCJ-UWTATZPHSA-M MNXM286 dATP C10H12N5O12P3 -4 487.1521 InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-4/t5-,6+,7+/m0/s1 Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 chebi:61404 SUYVUBYJARFZHO-RRKCRQDMSA-J MNXM287 adenosine 5'-phosphosulfate C10H12N5O10PS -2 425.27 InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-2/t4-,6-,7-,10-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1O chebi:58243 IRLPACMLTUPBCL-KQYNXXCUSA-L MNXM288 uridine C9H12N2O6 0 244.2014 InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O chebi:16704 DRTQHJPVMGBUCF-XVFCMESISA-N MNXM289 betaine C5H11NO2 0 117.1463 InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 C[N+](C)(C)CC([O-])=O chebi:17750 KWIUHFFTVRNATP-UHFFFAOYSA-N MNXM290 1'-[1,2-diacyl-sn-glycero-3-phospho],3'-[1-acyl-sn-glycero-3-phospho]-glycerol C12H17O16P2R3 -2 O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O chebi:64743 MNXM291 oxalate C2O4 -2 88.0201 InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2 [O-]C(=O)C([O-])=O chebi:30623 MUBZPKHOEPUJKR-UHFFFAOYSA-L MNXM292 squalene C30H50 0 410.718 InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:15440 YYGNTYWPHWGJRM-AAJYLUCBSA-N MNXM293 (9Z,12Z)-octadecadienoate C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9- CCCCC\C=C/C\C=C/CCCCCCCC([O-])=O chebi:30245 OYHQOLUKZRVURQ-HZJYTTRNSA-M MNXM294 testosterone C19H28O2 0 288.4244 InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:17347 MUMGGOZAMZWBJJ-DYKIIFRCSA-N MNXM295 alpha-D-ribose 1-phosphate C5H9O8P -2 228.095 InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1 OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O chebi:57720 YXJDFQJKERBOBM-TXICZTDVSA-L MNXM296 dolichyl D-mannosyl phosphate (C5H8)nC26H47O9P 0 chebi:15809 MNXM298 XMP C10H11N4O9P -2 362.1906 InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p-2/t3-,5-,6-,9-/m1/s1 O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O chebi:57464 DCTLYFZHFGENCW-UUOKFMHZSA-L MNXM300 sarcosine C3H7NO2 0 89.0932 InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) C[NH2+]CC([O-])=O chebi:57433 FSYKKLYZXJSNPZ-UHFFFAOYSA-N MNXM301 (S)-1-pyrroline-5-carboxylate C5H6NO2 -1 112.1072 InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m0/s1 [H][C@]1(CCC=N1)C([O-])=O chebi:17388 DWAKNKKXGALPNW-BYPYZUCNSA-M MNXM302 sphinganine C18H40NO2 1 302.5152 InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18+/m0/s1 CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO chebi:57817 OTKJDMGTUTTYMP-ZWKOTPCHSA-O MNXM303 ethanol C2H6O 0 46.0684 InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 CCO chebi:16236 LFQSCWFLJHTTHZ-UHFFFAOYSA-N MNXM304 biotin C10H15N2O3S -1 243.303 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-/m0/s1 [H][C@]12CS[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2 chebi:57586 YBJHBAHKTGYVGT-ZKWXMUAHSA-M MNXM305 2-methyl-3-oxopropanoate C4H5O3 -1 101.0812 InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1 CC(C=O)C([O-])=O chebi:57700 VOKUMXABRRXHAR-UHFFFAOYSA-M MNXM306 (9Z)-octadecenoate C18H33O2 -1 281.454 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9- CCCCCCCC\C=C/CCCCCCCC([O-])=O chebi:30823 ZQPPMHVWECSIRJ-KTKRTIGZSA-M MNXM307 progesterone C21H30O2 0 314.4617 InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:17026 RJKFOVLPORLFTN-LEKSSAKUSA-N MNXM309 deamido-NAD(+) C21H24N6O15P2 -2 662.3951 InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-2/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O chebi:58437 SENPVEZBRZQVST-HISDBWNOSA-L MNXM310 2-oxopropanal C3H4O2 0 72.0627 InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 [H]C(=O)C(C)=O chebi:17158 AIJULSRZWUXGPQ-UHFFFAOYSA-N MNXM311 pyridoxal C8H9NO3 0 167.162 InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 [H]C(=O)c1c(CO)cnc(C)c1O chebi:17310 RADKZDMFGJYCBB-UHFFFAOYSA-N MNXM312 2-oxopent-4-enoate C5H5O3 -1 113.0919 InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1 [O-]C(=O)C(=O)CC=C chebi:11641 NOXRYJAWRSNUJD-UHFFFAOYSA-M MNXM314 tetradecanoate C14H27O2 -1 227.3635 InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1 CCCCCCCCCCCCCC([O-])=O chebi:30807 TUNFSRHWOTWDNC-UHFFFAOYSA-M MNXM315 indole-3-pyruvate C11H8NO3 -1 202.1867 InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1 [O-]C(=O)C(=O)Cc1c[nH]c2ccccc12 chebi:17640 RSTKLPZEZYGQPY-UHFFFAOYSA-M MNXM316 5'-deoxyadenosine C10H13N5O3 0 251.2419 InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 chebi:17319 XGYIMTFOTBMPFP-KQYNXXCUSA-N MNXM317 THF-L-glutamate C29H34N9O12 -3 700.635 InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/p-3/t15-,16-,17-,18-/m0/s1 [H][C@@](CCC([O-])=[NH+][C@@]([H])(CCC([O-])=[NH+][C@@]([H])(CCC([O-])=O)C([O-])=O)C([O-])=O)(NC(=O)c1ccc(NC[C@@]2([H])CNc3[nH]c(=[NH2+])[nH+]c([O-])c3N2)cc1)C([O-])=O seed:cpd06227 RXWVHRYZTWZATH-XSLAGTTESA-K MNXM318 (6S)-5-methyl-5,6,7,8-tetrahydrofolate C20H23N7O6 -2 457.441 InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/p-2/t12-,13-/m0/s1 CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12 chebi:18608 ZNOVTXRBGFNYRX-STQMWFEESA-L MNXM319 L-cystathionine C7H14N2O4S 0 222.262 InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 [NH3+][C@@H](CCSC[C@H]([NH3+])C([O-])=O)C([O-])=O chebi:58161 ILRYLPWNYFXEMH-WHFBIAKZSA-N MNXM320 phenol C6H6O 0 94.1112 InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H Oc1ccccc1 chebi:15882 ISWSIDIOOBJBQZ-UHFFFAOYSA-N MNXM321 S-adenosyl 3-(methylthio)propylamine C14H24N6O3S 2 356.443 InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/p+1/t8-,10-,11-,14-,24?/m1/s1 C[S+](CCC[NH3+])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 chebi:57443 ZUNBITIXDCPNSD-LSRJEVITSA-O MNXM322 thiamine C12H17N4OS 1 265.354 InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1N chebi:18385 JZRWCGZRTZMZEH-UHFFFAOYSA-N MNXM323 thiosulfate HO3S2 -1 113.137 InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1 [H]SS([O-])(=O)=O chebi:33542 DHCDFWKWKRSZHF-UHFFFAOYSA-M MNXM324 a 1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate) C11H15O16P2R2 -3 [H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O chebi:57795 MNXM325 6-phospho-D-gluconate C6H10O10P -3 273.113 InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+,5-/m1/s1 O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O chebi:58759 BIRSGZKFKXLSJQ-SQOUGZDYSA-K MNXM326 di-trans,octa-cis-undecaprenyl diphosphate C55H89O7P2 -3 924.2401 InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O chebi:58405 NTXGVHCCXVHYCL-NTDVEAECSA-K MNXM327 estrone C18H22O2 0 270.3661 InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] chebi:17263 DNXHEGUUPJUMQT-CBZIJGRNSA-N MNXM328 agmatine C5H16N4 2 132.2062 InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/p+2 NC(=[NH2+])NCCCC[NH3+] chebi:58145 QYPPJABKJHAVHS-UHFFFAOYSA-P MNXM329 atROL NA NA NA reactome:2395761 NA MNXM330 superoxide O2 -1 31.9993 InChI=1S/HO2/c1-2/h1H/p-1 [O][O-] chebi:18421 OUUQCZGPVNCOIJ-UHFFFAOYSA-M MNXM331 D-glutamate C5H8NO4 -1 146.1219 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 [NH3+][C@H](CCC([O-])=O)C([O-])=O chebi:29986 WHUUTDBJXJRKMK-GSVOUGTGSA-M MNXM332 triphosphate O10P3 -5 252.918 InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-5 [O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O chebi:18036 UNXRWKVEANCORM-UHFFFAOYSA-I MNXM333 (R)-mevalonate C6H11O4 -1 147.1497 InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1 C[C@@](O)(CCO)CC([O-])=O chebi:36464 KJTLQQUUPVSXIM-ZCFIWIBFSA-M MNXM334 inosine C10H12N4O5 0 268.2261 InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12 chebi:17596 UGQMRVRMYYASKQ-KQYNXXCUSA-N MNXM335 a 2-acylglycerol C4H7O4R 0 OCC(CO)OC([*])=O chebi:17389 MNXM336 alpha-D-galactose 1-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m1/s1 OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O chebi:58336 HXXFSFRBOHSIMQ-FPRJBGLDSA-L MNXM337 chorismate C10H8O6 -2 224.168 InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1 O[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O chebi:29748 WTFXTQVDAKGDEY-HTQZYQBOSA-L MNXM338 cytidine C9H13N3O5 0 243.2166 InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 chebi:17562 UHDGCWIWMRVCDJ-XVFCMESISA-N MNXM339 D-glucono-1,5-lactone C6H10O6 0 178.14 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:16217 PHOQVHQSTUBQQK-SQOUGZDYSA-N MNXM340 N-acetyl-alpha-D-glucosamine 1-phosphate C8H14NO9P -2 299.1729 InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8-/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O chebi:57776 FZLJPEPAYPUMMR-FMDGEEDCSA-L MNXM341 D-gluconate C6H11O7 -1 195.1479 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O chebi:18391 RGHNJXZEOKUKBD-SQOUGZDYSA-M MNXM342 octanoyl-CoA C29H46N7O17P3S -4 889.701 InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,22-,23-,24+,28-/m1/s1 CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57386 KQMZYOXOBSXMII-CECATXLMSA-J MNXM344 dGTP C10H12N5O13P3 -4 503.1515 InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4/t4-,5+,6+/m0/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 chebi:61429 HAAZLUGHYHWQIW-KVQBGUIXSA-J MNXM345 homogentisate C8H7O4 -1 167.1393 InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1 Oc1ccc(O)c(CC([O-])=O)c1 chebi:16169 IGMNYECMUMZDDF-UHFFFAOYSA-M MNXM346 protoporphyrin IX C34H32N4O4 -2 560.6434 InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O chebi:57306 KSFOVUSSGSKXFI-UJJXFSCMSA-L MNXM347 17alpha-hydroxyprogesterone C21H30O3 0 330.4611 InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:17252 DBPWSSGDRRHUNT-CEGNMAFCSA-N MNXM348 D-xylose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 O[C@@H]1COC(O)[C@H](O)[C@H]1O chebi:53455 SRBFZHDQGSBBOR-IOVATXLUSA-N MNXM349 glycolaldehyde C2H4O2 0 60.052 InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2 [H]C(=O)CO chebi:17071 WGCNASOHLSPBMP-UHFFFAOYSA-N MNXM350 propane-1,3-diamine C3H12N2 2 76.1397 InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2 [NH3+]CCC[NH3+] chebi:57484 XFNJVJPLKCPIBV-UHFFFAOYSA-P MNXM351 protoporphyrinogen IX C34H38N4O4 -2 566.691 InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/p-2 Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(CCC([O-])=O)c5C)c(C=C)c4C)c(C=C)c3C chebi:57307 UHSGPDMIQQYNAX-UHFFFAOYSA-L MNXM352 trimethylamine C3H10N 1 60.1177 InChI=1S/C3H9N/c1-4(2)3/h1-3H3/p+1 C[NH+](C)C chebi:58389 GETQZCLCWQTVFV-UHFFFAOYSA-O MNXM353 L-homoserine C4H9NO3 0 119.1192 InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 [NH3+][C@@H](CCO)C([O-])=O chebi:57476 UKAUYVFTDYCKQA-VKHMYHEASA-N MNXM354 sphingomyelin C24H48N2O6PR 0 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O chebi:17636 MNXM355 beta-nicotinamide D-ribonucleotide C11H14N2O8P -1 333.2118 InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p-1/t7-,8-,9-,11-/m1/s1 NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:14649 DAYLJWODMCOQEW-TURQNECASA-M MNXM356 propanoate C3H5O2 -1 73.0711 InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 CCC([O-])=O chebi:17272 XBDQKXXYIPTUBI-UHFFFAOYSA-M MNXM357 serotonin C10H13N2O 1 177.2225 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/p+1 [NH3+]CCc1c[nH]c2ccc(O)cc12 chebi:350546 QZAYGJVTTNCVMB-UHFFFAOYSA-O MNXM358 17beta-estradiol C18H24O2 0 272.382 InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] chebi:16469 VOXZDWNPVJITMN-ZBRFXRBCSA-N MNXM359 3-hydroxyanthranilate C7H6NO3 -1 152.128 InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/p-1 Nc1c(O)cccc1C([O-])=O chebi:36559 WJXSWCUQABXPFS-UHFFFAOYSA-M MNXM360 dCTP C9H12N3O13P3 -4 463.1274 InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1 chebi:61481 RGWHQCVHVJXOKC-SHYZEUOFSA-J MNXM361 L-aspartate 4-semialdehyde C4H7NO3 0 117.1033 InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1 [H]C(=O)C[C@H]([NH3+])C([O-])=O chebi:537519 HOSWPDPVFBCLSY-VKHMYHEASA-N MNXM362 lactose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O chebi:17716 GUBGYTABKSRVRQ-QKKXKWKRSA-N MNXM363 dodecanoyl-CoA C33H54N7O17P3S -4 945.807 InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/t22-,26-,27-,28+,32-/m1/s1 CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57375 YMCXGHLSVALICC-GMHMEAMDSA-J MNXM364 (R)-pantothenate C9H16NO5 -1 218.2276 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1/t7-/m0/s1 CC(C)(CO)[C@@H](O)C(=O)NCCC([O-])=O chebi:29032 GHOKWGTUZJEAQD-ZETCQYMHSA-M MNXM365 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide C9H13N4O8P -2 336.1964 InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1 [H][C@]1(COP([O-])([O-])=O)O[C@]([H])([C@H](O)[C@@H]1O)n1cnc(C(N)=O)c1N chebi:58475 NOTGFIUVDGNKRI-UUOKFMHZSA-L MNXM366 pyridoxamine 5'-phosphate C8H12N2O5P -1 247.1656 InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/p-1 Cc1ncc(COP([O-])([O-])=O)c(C[NH3+])c1O chebi:58451 ZMJGSOSNSPKHNH-UHFFFAOYSA-M MNXM367 sn-glycerol 3-phosphocholine C8H20NO6P 0 257.2213 InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO chebi:16870 SUHOQUVVVLNYQR-MRVPVSSYSA-N MNXM368 sn-glycero-3-phosphoethanolamine C5H14NO6P 0 215.1415 InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1 [H][C@](O)(CO)COP([O-])(=O)OCC[NH3+] chebi:57952 JZNWSCPGTDBMEW-YFKPBYRVSA-N MNXM370 D-glucosamine 6-phosphate C6H13NO8P -1 258.1436 InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1 [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O chebi:58725 XHMJOUIAFHJHBW-IVMDWMLBSA-M MNXM371 benzaldehyde C7H6O 0 106.1219 InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H [H]C(=O)c1ccccc1 chebi:17169 HUMNYLRZRPPJDN-UHFFFAOYSA-N MNXM372 oxidized coenzyme F420 C29H31N5O18P -5 768.5556 InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H8,30,31,32,33,35,38,39,40,42,43,44,45,46,47,48,49,50)/p-5/t12-,16-,17-,19-,20+,23-/m0/s1 C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O chebi:57922 BEUZRXRCQLIWPE-NALJQGANSA-I MNXM373 D-pantetheine 4'-phosphate C11H21N2O7PS -2 356.333 InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-2/t9-/m0/s1 CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)NCCS chebi:61723 JDMUPRLRUUMCTL-VIFPVBQESA-L MNXM374 dADP C10H12N5O9P2 -3 408.1795 InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1 Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1 chebi:57667 DAEAPNUQQAICNR-RRKCRQDMSA-K MNXM375 3beta-hydroxyandrost-5-en-17-one C19H28O2 0 288.4244 InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C chebi:28689 FMGSKLZLMKYGDP-USOAJAOKSA-N MNXM376 hydroquinone C6H6O2 0 110.1106 InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H Oc1ccc(O)cc1 chebi:17594 QIGBRXMKCJKVMJ-UHFFFAOYSA-N MNXM377 indole C8H7N 0 117.1479 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H c1cc2ccccc2[nH]1 chebi:16881 SIKJAQJRHWYJAI-UHFFFAOYSA-N MNXM378 salicylate C7H5O3 -1 137.1133 InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1 Oc1ccccc1C([O-])=O chebi:30762 YGSDEFSMJLZEOE-UHFFFAOYSA-M MNXM379 O-phospho-L-serine C3H6NO6P -2 183.0577 InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m0/s1 [NH3+][C@@H](COP([O-])([O-])=O)C([O-])=O chebi:57524 BZQFBWGGLXLEPQ-REOHCLBHSA-L MNXM380 4a-hydroxytetrahydrobiopterin C9H15N5O4 0 257.2465 InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17) CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2(O)N1 chebi:15374 KJKIEFUPAPPGBC-UHFFFAOYSA-N MNXM381 an L-amino acid C2H4NO2R 0 [NH3+][C@@H]([*])C([O-])=O chebi:59869 MNXM382 glutaryl-CoA C26H37N7O19P3S -5 876.597 InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t14-,19-,20-,21+,25-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC([O-])=O chebi:57378 SYKWLIJQEHRDNH-CKRMAKSASA-I MNXM383 (indol-3-yl)acetate C10H8NO2 -1 174.1766 InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1 [O-]C(=O)Cc1c[nH]c2ccccc12 chebi:30854 SEOVTRFCIGRIMH-UHFFFAOYSA-M MNXM384 L-saccharopine C11H19N2O6 -1 275.2789 InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 [NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O chebi:57951 ZDGJAHTZVHVLOT-YUMQZZPRSA-M MNXM385 pregnenolone C21H32O2 0 316.4776 InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C chebi:16581 ORNBQBCIOKFOEO-QGVNFLHTSA-N MNXM386 thymine C5H6N2O2 0 126.1133 InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) Cc1c[nH]c(=O)[nH]c1=O chebi:17821 RWQNBRDOKXIBIV-UHFFFAOYSA-N MNXM388 AIR C8H13N3O7P -1 294.179 InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8-/m1/s1 [H][C@]1(COP([O-])([O-])=O)O[C@@]([H])(n2c[nH+]cc2N)[C@]([H])(O)[C@]1([H])O seed:cpd02140 PDACUKOKVHBVHJ-XVFCMESISA-M MNXM389 3-methylbut-2-enoyl-CoA C26H38N7O17P3S -4 845.605 InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1 CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57344 BXIPALATIYNHJN-ZMHDXICWSA-J MNXM390 alpha-D-galactose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O chebi:28061 WQZGKKKJIJFFOK-PHYPRBDBSA-N MNXM391 sphing-4-enine 1-phosphate C18H37NO5P -1 378.4644 InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/p-1/b15-14+/t17-,18+/m0/s1 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O chebi:60119 DUYSYHSSBDVJSM-KRWOKUGFSA-M MNXM392 3-hydroxypyruvate C3H3O4 -1 103.0541 InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/p-1 OCC(=O)C([O-])=O chebi:17180 HHDDCCUIIUWNGJ-UHFFFAOYSA-M MNXM393 D-sorbitol 6-phosphate C6H13O9P -2 260.1369 InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1 OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O chebi:60084 GACTWZZMVMUKNG-SLPGGIOYSA-L MNXM394 dTTP C10H13N2O14P3 -4 478.1387 InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O chebi:37568 NHVNXKFIZYSCEB-XLPZGREQSA-J MNXM395 N-acetyl-D-galactosamine C8H15NO6 0 221.2078 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8?/m1/s1 CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O chebi:28037 OVRNDRQMDRJTHS-KEWYIRBNSA-N MNXM396 3-hydroxy-2-methylpropanoate C4H7O3 -1 103.0971 InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 CC(CO)C([O-])=O chebi:11805 DBXBTMSZEOQQDU-UHFFFAOYSA-M MNXM397 7,8-dihydroneopterin 3'-triphosphate C9H12N5O13P3 -4 491.1408 InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6+/m1/s1 Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O chebi:58462 DGGUVLXVLHAAGT-XINAWCOVSA-J MNXM398 acetone C3H6O 0 58.0791 InChI=1S/C3H6O/c1-3(2)4/h1-2H3 CC(C)=O chebi:15347 CSCPPACGZOOCGX-UHFFFAOYSA-N MNXM399 coenzyme M C2H5O3S2 -1 141.19 InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1 [O-]S(=O)(=O)CCS chebi:58319 ZNEWHQLOPFWXOF-UHFFFAOYSA-M MNXM400 creatine C4H9N3O2 0 131.1332 InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) CN(CC([O-])=O)C(N)=[NH2+] chebi:57947 CVSVTCORWBXHQV-UHFFFAOYSA-N MNXM401 guanosine C10H13N5O5 0 283.2407 InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chebi:16750 NYHBQMYGNKIUIF-UUOKFMHZSA-N MNXM402 dodecanoate C12H23O2 -1 199.3104 InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1 CCCCCCCCCCCC([O-])=O chebi:18262 POULHZVOKOAJMA-UHFFFAOYSA-M MNXM403 all-trans-zeaxanthin C40H56O2 0 568.8714 InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C chebi:27547 JKQXZKUSFCKOGQ-QAYBQHTQSA-N MNXM404 4-methyl-2-oxopentanoate C6H9O3 -1 129.1344 InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1 CC(C)CC(=O)C([O-])=O chebi:17865 BKAJNAXTPSGJCU-UHFFFAOYSA-M MNXM405 5-aminolevulinate C5H9NO3 0 131.1299 InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) [NH3+]CC(=O)CCC([O-])=O chebi:356416 ZGXJTSGNIOSYLO-UHFFFAOYSA-N MNXM406 feruloyl-CoA C31H40N7O19P3S -4 939.673 InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/b7-5+/t20-,24-,25-,26+,30-/m1/s1 COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O chebi:57276 GBXZVJQQDAJGSO-NBXNMEGSSA-J MNXM407 S-methyl-5-thio-alpha-D-ribose 1-phosphate C6H11O7PS -2 258.187 InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,4-,5-,6-/m1/s1 CSC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O chebi:58533 JTFITTQBRJDSTL-KVTDHHQDSA-L MNXM408 spermine C10H30N4 4 206.3698 InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4 [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+] chebi:45725 PFNFFQXMRSDOHW-UHFFFAOYSA-R MNXM409 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate C6H9O6PS -2 240.172 InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/p-2/b6-4- [H]C(OP([O-])([O-])=O)=C(O)C(=O)CCSC chebi:59505 YIEMFVNCENFBSD-XQRVVYSFSA-L MNXM410 coproporphyrinogen III C36H40N4O8 -4 656.727 InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C chebi:57309 NIUVHXTXUXOFEB-UHFFFAOYSA-J MNXM411 dCDP C9H12N3O10P2 -3 384.1548 InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 [H][C@]1(COP([O-])(=O)OP([O-])([O-])=O)O[C@]([H])(C[C@@H]1O)n1ccc(N)nc1=O chebi:58593 FTDHDKPUHBLBTL-SHYZEUOFSA-K MNXM412 L-gamma-glutamyl-L-cysteine C8H13N2O5S -1 249.265 InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CS)C([O-])=O)C([O-])=O chebi:58173 RITKHVBHSGLULN-WHFBIAKZSA-M MNXM413 ribonucleoside diphosphate chebi:17668 MNXM414 uroporphyrinogen III C40H36N4O16 -8 828.7354 InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 [O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O chebi:57308 HUHWZXWWOFSFKF-UHFFFAOYSA-F MNXM415 (R)-4'-phosphopantothenate C9H15NO8P -3 296.1927 InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-3/t7-/m0/s1 CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O chebi:10986 XHFVGHPGDLDEQO-ZETCQYMHSA-K MNXM416 biliverdin C33H32N4O6 -2 580.6315 InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b26-13-,27-14-,28-15- CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3\NC(=O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C chebi:57991 QBUVFDKTZJNUPP-BBROENKCSA-L MNXM417 D-fructose 1,6-bisphosphate C6H10O12P2 -4 336.0861 InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6?/m1/s1 O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O chebi:49299 RNBGYGVWRKECFJ-VRPWFDPXSA-J MNXM418 O-acetyl-L-serine C5H9NO4 0 147.1293 InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 CC(=O)OC[C@H]([NH3+])C([O-])=O chebi:58340 VZXPDPZARILFQX-BYPYZUCNSA-N MNXM419 pyridoxine C8H11NO3 0 169.1778 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 Cc1ncc(CO)c(CO)c1O chebi:16709 LXNHXLLTXMVWPM-UHFFFAOYSA-N MNXM420 thymidine C10H14N2O5 0 242.2286 InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O chebi:17748 IQFYYKKMVGJFEH-XLPZGREQSA-N MNXM421 4-aminobenzoate C7H6NO2 -1 136.1286 InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1 Nc1ccc(cc1)C([O-])=O chebi:17836 ALYNCZNDIQEVRV-UHFFFAOYSA-M MNXM422 4-aminobutanal C4H10NO 1 88.1278 InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2/p+1 [H]C(=O)CCC[NH3+] chebi:58264 DZQLQEYLEYWJIB-UHFFFAOYSA-O MNXM423 ITP C10H11N4O14P3 -4 504.1362 InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O chebi:61402 HAEJPQIATWHALX-KQYNXXCUSA-J MNXM424 N-glycan chebi:59520 MNXM425 all-trans-retinal C20H28O 0 284.4357 InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ [H]C(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C chebi:17898 NCYCYZXNIZJOKI-OVSJKPMPSA-N MNXM426 2-acetolactate C5H7O4 -1 131.1072 InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1 CC(=O)C(C)(O)C([O-])=O chebi:57774 NMDWGEGFJUBKLB-UHFFFAOYSA-M MNXM427 D-mannose 6-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6?/m1/s1 OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O chebi:58735 NBSCHQHZLSJFNQ-QTVWNMPRSA-L MNXM428 ribose 1-phosphate, deoxyribose 1-phosphate NA NA NA reactome:500244 NA MNXM429 6-phospho-D-glucono-1,5-lactone C6H9O9P -2 256.1051 InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-/m1/s1 O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O chebi:57955 IJOJIVNDFQSGAB-SQOUGZDYSA-L MNXM430 (5Z,8Z,11Z,14Z)-eicosatetraenoyl-CoA C41H62N7O17P3S -4 1049.956 InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57368 JDEPVTUUCBFJIW-YQVDHACTSA-J MNXM431 choloyl-CoA C45H70N7O20P3S -4 1154.061 InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 [H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C chebi:57373 ZKWNOTQHFKYUNU-JGCIYWTLSA-J MNXM432 dAMP C10H12N5O6P -2 329.207 InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1 Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 chebi:58245 KHWCHTKSEGGWEX-RRKCRQDMSA-L MNXM433 hydroxylamine H3NO 0 33.0299 InChI=1S/H3NO/c1-2/h2H,1H2 NO chebi:15429 AVXURJPOCDRRFD-UHFFFAOYSA-N MNXM434 sulfoacetaldehyde C2H3O4S -1 123.108 InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/p-1 [H]C(=O)CS([O-])(=O)=O chebi:58246 JTJIXCMSHWPJJE-UHFFFAOYSA-M MNXM435 D-glyceraldehyde C3H6O3 0 90.0779 InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1 [H]C(=O)[C@H](O)CO chebi:17378 MNQZXJOMYWMBOU-VKHMYHEASA-N MNXM436 dGDP C10H12N5O10P2 -3 424.1789 InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1 chebi:58595 CIKGWCTVFSRMJU-KVQBGUIXSA-K MNXM437 trimethylamine N-oxide C3H9NO 0 75.1097 InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 C[N+](C)(C)[O-] chebi:15724 UYPYRKYUKCHHIB-UHFFFAOYSA-N MNXM438 (E)-cinnamate C9H7O2 -1 147.1512 InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6+ [O-]C(=O)\C=C\c1ccccc1 chebi:15669 WBYWAXJHAXSJNI-VOTSOKGWSA-M MNXM439 (S)-3-methyl-2-oxopentanoate C6H9O3 -1 129.1344 InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1 CC[C@H](C)C(=O)C([O-])=O chebi:35146 JVQYSWDUAOAHFM-BYPYZUCNSA-M MNXM440 2-dehydro-3-deoxy-D-gluconate C6H9O6 -1 177.1326 InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5+/m0/s1 OC[C@@H](O)[C@@H](O)CC(=O)C([O-])=O chebi:57990 WPAMZTWLKIDIOP-WVZVXSGGSA-M MNXM441 urate C5H4N4O3 0 168.1103 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) O=c1[nH]c2[nH]c(=O)[nH]c(=O)c2[nH]1 chebi:17775 LEHOTFFKMJEONL-UHFFFAOYSA-N MNXM442 a menaquinol C11H10O2(C5H8)n 0 chebi:18151 MNXM443 caffeoyl-CoA C30H38N7O19P3S -4 925.647 InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/b6-4+/t19-,23-,24-,25+,29-/m1/s1 [H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)c1ccc(O)c(O)c1 chebi:57372 QHRGJMIMHCLHRG-ZSELIEHESA-J MNXM444 dimethyl sulfide C2H6S 0 62.134 InChI=1S/C2H6S/c1-3-2/h1-2H3 CSC chebi:17437 QMMFVYPAHWMCMS-UHFFFAOYSA-N MNXM445 lycopene C40H56 0 536.8726 InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C chebi:15948 OAIJSZIZWZSQBC-GYZMGTAESA-N MNXM446 (3S)-hydroxybutanoyl-CoA C25H38N7O18P3S -4 849.594 InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1 C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57316 QHHKKMYHDBRONY-VKBDFPRVSA-J MNXM447 2-acyl-sn-glycero-3-phosphocholine C9H19NO7PR 0 C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O chebi:57875 MNXM448 alpha,alpha-trehalose 6-phosphate C12H21O14P -2 420.2616 InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:58429 LABSPYBHMPDTEL-LIZSDCNHSA-L MNXM449 CDP-ethanolamine C11H19N4O11P2 -1 445.2368 InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-1/t6-,8-,9-,10-/m1/s1 Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H]2O)c(=O)n1 chebi:57876 WVIMUEUQJFPNDK-PEBGCTIMSA-M MNXM450 cholate C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O chebi:29747 BHQCQFFYRZLCQQ-OELDTZBJSA-M MNXM451 dTDP-4-dehydro-6-deoxy-alpha-D-glucose C16H22N2O15P2 -2 544.2989 InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12+,13-,15-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O chebi:57649 PSXWNITXWWECNY-UCBTUHGZSA-L MNXM452 dUTP C9H11N2O14P3 -4 464.1121 InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O chebi:61555 AHCYMLUZIRLXAA-SHYZEUOFSA-J MNXM453 N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-) C8H13N2O9P -2 312.1717 InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/p-2/t4-,6-,7-,8?/m1/s1 O[C@H]1[C@@H](O)C(NC(=O)CNC=O)O[C@@H]1COP([O-])([O-])=O chebi:58426 VDXLUNDMVKSKHO-ZRTZXPPTSA-L MNXM454 pyridoxine 5'-phosphate(2-) C8H10NO6P -2 247.143 InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2 Cc1ncc(COP([O-])([O-])=O)c(CO)c1O chebi:58589 WHOMFKWHIQZTHY-UHFFFAOYSA-L MNXM455 2,3-dihydroxybenzoate C7H5O4 -1 153.1127 InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/p-1 Oc1cccc(C([O-])=O)c1O chebi:36654 GLDQAMYCGOIJDV-UHFFFAOYSA-M MNXM456 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) C10H13N4O9P -2 364.2065 InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1 [H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(N)=O chebi:58467 ABCOOORLYAOBOZ-KQYNXXCUSA-L MNXM457 betaine aldehyde C5H12NO 1 102.1543 InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 [H]C(=O)C[N+](C)(C)C chebi:15710 SXKNCCSPZDCRFD-UHFFFAOYSA-N MNXM458 butanoate C4H7O2 -1 87.0977 InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1 CCCC([O-])=O chebi:17968 FERIUCNNQQJTOY-UHFFFAOYSA-M MNXM460 dihydroxyacetone C3H6O3 0 90.0779 InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 OCC(=O)CO chebi:16016 RXKJFZQQPQGTFL-UHFFFAOYSA-N MNXM461 L-arabinose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1 O[C@H]1COC(O)[C@H](O)[C@H]1O chebi:17535 SRBFZHDQGSBBOR-HWQSCIPKSA-N MNXM462 leukotriene A4 C20H29O3 -1 317.443 InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 CCCCC\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O chebi:57463 UFPQIRYSPUYQHK-WAQVJNLQSA-M MNXM463 N(1)-(5-phospho-D-ribosyl)glycinamide(1-) C7H14N2O8P -1 285.169 InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-1/t3-,5-,6-,7?/m1/s1 [NH3+]CC(=O)NC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:58457 OBQMLSFOUZUIOB-HJZCUYRDSA-M MNXM464 N,N-dimethylglycine C4H9NO2 0 103.1198 InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) C[NH+](C)CC([O-])=O chebi:58251 FFDGPVCHZBVARC-UHFFFAOYSA-N MNXM465 N-carbamoyl-L-aspartate(2-) C5H6N2O5 -2 174.1126 InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/t2-/m0/s1 NC(=O)N[C@@H](CC([O-])=O)C([O-])=O chebi:32814 HLKXYZVTANABHZ-REOHCLBHSA-L MNXM466 4-(2-aminophenyl)-2,4-dioxobutanoate C10H8NO4 -1 206.1754 InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/p-1 Nc1ccccc1C(=O)CC(=O)C([O-])=O chebi:58147 CAOVWYZQMPNAFJ-UHFFFAOYSA-M MNXM467 dyspropterin C9H11N5O3 0 237.2153 InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17) CC(=O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1 chebi:17804 WBJZXBUVECZHCE-UHFFFAOYSA-N MNXM468 alpha-maltotriose C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O chebi:27931 FYGDTMLNYKFZSV-PXXRMHSHSA-N MNXM469 D-sorbitol C6H14O6 0 182.1718 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO chebi:17924 FBPFZTCFMRRESA-JGWLITMVSA-N MNXM470 2-methylpropanoyl-CoA C25H38N7O17P3S -4 833.594 InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19+,23-/m1/s1 CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57338 AEWHYWSPVRZHCT-NDZSKPAWSA-J MNXM471 3-methylbutanoyl-CoA C26H40N7O17P3S -4 847.621 InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1 CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57345 UYVZIWWBJMYRCD-ZMHDXICWSA-J MNXM472 maleylacetate C6H4O5 -2 156.0941 InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1- [O-]C(=O)CC(=O)\C=C/C([O-])=O chebi:16468 SOXXPQLIZIPMIZ-UPHRSURJSA-L MNXM473 phenylacetaldehyde C8H8O 0 120.1485 InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 [H]C(=O)Cc1ccccc1 chebi:16424 DTUQWGWMVIHBKE-UHFFFAOYSA-N MNXM474 L-quinate C7H11O6 -1 191.1592 InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,5-,7+/m1/s1 O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O chebi:29751 AAWZDTNXLSGCEK-WYWMIBKRSA-M MNXM475 2-hydroxy-3-oxopropanoate C3H3O4 -1 103.0541 InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/p-1 [H]C(=O)C(O)C([O-])=O chebi:57978 QWBAFPFNGRFSFB-UHFFFAOYSA-M MNXM476 hydrogen(.) H 0 1.00794 InChI=1S/H [H] chebi:29235 YZCKVEUIGOORGS-UHFFFAOYSA-N MNXM477 malonate C3H2O4 -2 102.0467 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2 [O-]C(=O)CC([O-])=O chebi:15792 OFOBLEOULBTSOW-UHFFFAOYSA-L MNXM478 3-dehydroquinate C7H9O6 -1 189.1433 InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1 O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O chebi:32364 WVMWZWGZRAXUBK-SYTVJDICSA-M MNXM479 (4-hydroxyphenyl)acetaldehyde C8H8O2 0 136.1479 InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2 [H]C(=O)Cc1ccc(O)cc1 chebi:15621 IPRPPFIAVHPVJH-UHFFFAOYSA-N MNXM480 (S)-2,3,4,5-tetrahydrodipicolinate C7H7NO4 -2 169.1359 InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/t4-/m0/s1 [O-]C(=O)[C@@H]1CCCC(=N1)C([O-])=O chebi:16845 CXMBCXQHOXUCEO-BYPYZUCNSA-L MNXM481 3'-dephospho-CoA C21H33N7O13P2S -2 685.539 InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/p-2/t11-,14-,15-,16+,20-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS chebi:57328 KDTSHFARGAKYJN-IBOSZNHHSA-L MNXM482 lanosterol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1 [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C chebi:16521 CAHGCLMLTWQZNJ-BQNIITSRSA-N MNXM483 N-[(R)-4-phosphopantothenoyl]-L-cysteine C12H20N2O9PS -3 399.336 InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-3/t7-,9-/m0/s1 CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O chebi:59458 XQYALQVLCNHCFT-CBAPKCEASA-K MNXM485 4-hydroxyphenylacetate C8H7O3 -1 151.1399 InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 Oc1ccc(CC([O-])=O)cc1 chebi:48999 XQXPVVBIMDBYFF-UHFFFAOYSA-M MNXM486 decanoyl-CoA C31H50N7O17P3S -4 917.754 InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t20-,24-,25-,26+,30-/m1/s1 CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:61430 CNKJPHSEFDPYDB-HSJNEKGZSA-J MNXM487 sphinganine 1-phosphate C18H39NO5P -1 380.4803 InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/p-1/t17-,18+/m0/s1 CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O chebi:57939 YHEDRJPUIRMZMP-ZWKOTPCHSA-M MNXM488 5-phosphonato-D-ribosylaminium(1-) C5H11NO7P -1 228.1177 InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/t2-,3-,4-,5?/m1/s1 [NH3+]C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:58089 SKCBPEVYGOQGJN-SOOFDHNKSA-M MNXM489 adenosylcob(III)alamin C72H100CoN18O17P 0 1579.5818 InChI=1S/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 [Co-3]1234(C[C@@H]5[C@H]([C@H]([C@H](n6cnc7c(ncnc67)N)O5)O)O)[N+]5=C6C(=C7[C@](C)(CCC(=O)NC[C@H](OP(=O)([O-])O[C@@H]8[C@@H](CO)O[C@@H]([C@@H]8O)n8c[n+]1c1c8cc(c(C)c1)C)C)[C@@H](CC(=O)N)[C@@]([C@]1([C@@](C)(CC(=O)N)[C@@H](C(C(C)=C8[N+]2=C(C=C5C(C)(C)[C@@H]6CCC(=O)N)[C@@H](CCC(=O)N)[C@]8(C)CC(=O)N)=[N+]31)CCC(=O)N)C)([H])N47)C chebi:18408 ZIHHMGTYZOSFRC-OUCXYWSSSA-L MNXM490 (S)-ureidoglycolate C3H5N2O4 -1 133.0833 InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/p-1/t1-/m0/s1 NC(=O)N[C@@H](O)C([O-])=O chebi:57296 NWZYYCVIOKVTII-SFOWXEAESA-M MNXM491 1D-myo-inositol hexakisphosphate C6H6O24P6 -12 647.9466 InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-12/t1-,2-,3-,4+,5-,6- [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O chebi:58130 IMQLKJBTEOYOSI-GPIVLXJGSA-B MNXM492 2'-deoxyuridine C9H12N2O5 0 228.202 InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O chebi:16450 MXHRCPNRJAMMIM-SHYZEUOFSA-N MNXM493 3-aminopropanal C3H8NO 1 74.1012 InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1 [H]C(=O)CC[NH3+] chebi:58374 PCXDJQZLDDHMGX-UHFFFAOYSA-O MNXM494 acireductone C6H10O3S 0 162.207 InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4- CSCCC(=O)C(\O)=C\O chebi:49252 CILXJJLQPTUUSS-XQRVVYSFSA-N MNXM495 IDP C10H11N4O11P2 -3 425.1637 InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1 O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O chebi:58280 JPXZQMKKFWMMGK-KQYNXXCUSA-K MNXM496 N-formimidoyl-L-glutamate C6H9N2O4 -1 173.1472 InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-1/t4-/m0/s1 [H]C(=[NH2+])N[C@@H](CCC([O-])=O)C([O-])=O chebi:58928 NRXIKWMTVXPVEF-BYPYZUCNSA-M MNXM497 phenylacetate C8H7O2 -1 135.1405 InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1 [O-]C(=O)Cc1ccccc1 chebi:18401 WLJVXDMOQOGPHL-UHFFFAOYSA-M MNXM498 3-sulfino-L-alanine C3H6NO4S -1 152.15 InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m0/s1 [NH3+][C@@H](CS([O-])=O)C([O-])=O chebi:61085 ADVPTQAUNPRNPO-REOHCLBHSA-M MNXM500 keto-D-fructose 1,6-bisphosphate C6H10O12P2 -4 336.0861 InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/p-4/t3-,5-,6-/m1/s1 [H][C@@](O)(COP([O-])([O-])=O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP([O-])([O-])=O chebi:16905 XPYBSIWDXQFNMH-UYFOZJQFSA-J MNXM501 N(1)-acetylspermidine C9H23N3O 2 189.2973 InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2 CC(=O)NCCC[NH2+]CCCC[NH3+] chebi:58324 MQTAVJHICJWXBR-UHFFFAOYSA-P MNXM502 phenylacetyl-CoA C29H38N7O17P3S -4 881.637 InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,22-,23-,24+,28-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1 chebi:57390 ZIGIFDRJFZYEEQ-CECATXLMSA-J MNXM503 prephenate C10H8O6 -2 224.168 InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2/t6-,10+ [H][C@]1(O)C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O chebi:29934 FPWMCUPFBRFMLH-XGAOUMNUSA-L MNXM504 trans-3-methylglutaconyl-CoA C27H37N7O19P3S -5 888.607 InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h8,12-13,15,20-22,26,39-40H,4-7,9-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b14-8+/t15-,20-,21-,22+,26-/m1/s1 C\C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)=C/C([O-])=O chebi:57346 ZMMFWDHIXCPOHZ-XRYKKJIBSA-I MNXM505 trans-4-coumarate C9H7O3 -1 163.1506 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+ Oc1ccc(\C=C\C([O-])=O)cc1 chebi:12876 NGSWKAQJJWESNS-ZZXKWVIFSA-M MNXM506 5,6-dihydrouracil C4H6N2O2 0 114.1026 InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8) O=C1CCNC(=O)N1 chebi:15901 OIVLITBTBDPEFK-UHFFFAOYSA-N MNXM507 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate C9H12N3O9P -2 337.1811 InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-2/t3-,5-,6-,8-/m1/s1 Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O chebi:77657 XFVULMDJZXYMSG-ZIYNGMLESA-L MNXM508 beta-D-glucose 6-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6-/m1/s1 O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O chebi:58247 NBSCHQHZLSJFNQ-VFUOTHLCSA-L MNXM509 menaquinone-8 C51H72O2 0 717.1162 InChI=1S/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O chebi:44027 LXKDFTDVRVLXFY-WQWYCSGDSA-N MNXM510 xylitol C5H12O5 0 152.1458 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+ OC[C@H](O)[C@@H](O)[C@H](O)CO chebi:17151 HEBKCHPVOIAQTA-SCDXWVJYSA-N MNXM511 5,10-methenyltetrahydrofolate C20H20N7O6 -1 454.4166 InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p-1/t12-,13+/m1/s1 [H][C@@]12CN(C=[N+]1c1c(NC2)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O chebi:57455 MEANFMOQMXYMCT-OLZOCXBDSA-M MNXM513 3-oxooctadecanoyl-CoA C39H64N7O18P3S -4 1043.95 InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t28-,32-,33-,34+,38-/m1/s1 CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:71407 LGOGWHDPDVAUNY-LFZQUHGESA-J MNXM514 4-hydroxybutanoate C4H7O3 -1 103.0971 InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1 OCCCC([O-])=O chebi:16724 SJZRECIVHVDYJC-UHFFFAOYSA-M MNXM516 GDP-4-dehydro-alpha-D-rhamnose C16H21N5O15P2 -2 585.3111 InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O chebi:57964 PNHLMHWWFOPQLK-BKUUWRAGSA-L MNXM517 hnu R 0 * chebi:30212 MNXM518 indole-3-acetaldehyde C10H9NO 0 159.1846 InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 [H]C(=O)Cc1c[nH]c2ccccc12 chebi:18086 WHOOUMGHGSPMGR-UHFFFAOYSA-N MNXM519 orotidine 5'-phosphate(3-) C10H10N2O11P -3 365.1686 InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/p-3/t4-,6-,7-,8-/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(cc(=O)[nH]c1=O)C([O-])=O chebi:57538 KYOBSHFOBAOFBF-XVFCMESISA-K MNXM520 reduced coenzyme F420 C29H34N5O18P -4 771.5789 InChI=1S/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,16-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/p-4/t12-,16-,17-,19-,20+,23-/m0/s1 [H][C@@](CCC([O-])=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C([O-])=O)C([O-])=O chebi:57530 IXPYGZIWHPPILV-NALJQGANSA-J MNXM521 all-trans-retinoate C20H27O2 -1 299.4277 InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+ C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O chebi:35291 SHGAZHPCJJPHSC-YCNIQYBTSA-M MNXM522 S-methyl-5-thio-D-ribulose 1-phosphate C6H11O7PS -2 258.187 InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/p-2/t5-,6+/m1/s1 CSC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O chebi:58548 CNSJRYUMVMWNMC-RITPCOANSA-L MNXM523 2-hydroxy-3-oxosuccinate C4H2O6 -2 146.0562 InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/p-2 OC(C([O-])=O)C(=O)C([O-])=O chebi:58265 RMHHUKGVZFVHED-UHFFFAOYSA-L MNXM524 2-methyl-3-oxobutanoyl-CoA C26H38N7O18P3S -4 861.605 InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13?,15-,18-,19-,20+,24-/m1/s1 CC(C(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57335 NHNODHRSCRALBF-NQNBQJKNSA-J MNXM525 3,5-diiodo-L-tyrosine C9H8I2NO3 -1 431.9742 InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/p-1/t7-/m0/s1 [NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C([O-])=O chebi:57506 NYPYHUZRZVSYKL-ZETCQYMHSA-M MNXM526 4-nitrophenol C6H4NO3 -1 138.1014 InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H/p-1 [O-]c1ccc(cc1)[N+]([O-])=O chebi:57917 BTJIUGUIPKRLHP-UHFFFAOYSA-M MNXM527 Adenosine diphosphate ribose C15H21N5O14P2 -2 557.301 InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-2 Nc1ncnc2n(cnc12)C1OC(COP([O-])(=O)OP([O-])(=O)OCC2OC(O)C(O)C2O)C(O)C1O hmdb:HMDB01178 SRNWOUGRCWSEMX-UHFFFAOYSA-L MNXM528 hexadecanal C16H32O 0 240.4247 InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3 [H]C(=O)CCCCCCCCCCCCCCC chebi:17600 NIOYUNMRJMEDGI-UHFFFAOYSA-N MNXM529 meso-2,6-diaminopimelate C7H14N2O4 0 190.1971 InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ [NH3+][C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O chebi:57791 GMKMEZVLHJARHF-SYDPRGILSA-N MNXM530 (R)-3-sulfolactate C3H4O6S -2 168.126 InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/s1 O[C@@H](CS([O-])(=O)=O)C([O-])=O chebi:58738 CQQGIWJSICOUON-REOHCLBHSA-L MNXM531 17alpha-hydroxypregnenolone C21H32O3 0 332.477 InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1 [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C chebi:28750 JERGUCIJOXJXHF-TVWVXWENSA-N MNXM532 1D-myo-inositol 1,3,4-trisphosphate C6H9O15P3 -6 414.0512 InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4+,5+,6+/m1/s1 O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O chebi:58414 MMWCIQZXVOZEGG-MLQGYMEPSA-H MNXM533 D-glucosamine C6H14NO5 1 180.1785 InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6?/m1/s1 [NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O chebi:58723 MSWZFWKMSRAUBD-IVMDWMLBSA-O MNXM534 bilirubin C33H34N4O6 -2 582.6474 InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b26-13-,27-14- CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3/NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C chebi:57977 BPYKTIZUTYGOLE-IFADSCNNSA-L MNXM535 CMP-3-deoxy-beta-D-manno-octulosonate C17H24N3O15P -2 541.3584 InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-2/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1 [H][C@@]1(O[C@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)CO chebi:85987 YWWJKULNWGRYAS-UOVSKDHASA-L MNXM537 Cytochromes-C-Reduced R -1 NA seed:cpd26785 MNXM538 a nucleoside 5'-phosphate C5H7O6PR2 -2 O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O chebi:57867 MNXM539 1-acyl-sn-glycero-3-phosphoglycerol C7H13O9PR -1 OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O chebi:62747 MNXM540 1D-myo-inositol 3-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m0/s1 O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O chebi:58401 INAPMGSXUVUWAF-PTQMNWPWSA-L MNXM541 3-phosphonooxypyruvate C3H2O7P -3 181.0192 InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3 [O-]C(=O)C(=O)COP([O-])([O-])=O chebi:18110 LFLUCDOSQPJJBE-UHFFFAOYSA-K MNXM543 cortisol C21H30O5 0 362.4599 InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:17650 JYGXADMDTFJGBT-VWUMJDOOSA-N MNXM544 D-arabinose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1 O[C@@H]1COC(O)[C@@H](O)[C@@H]1O chebi:46994 SRBFZHDQGSBBOR-ZRMNMSDTSA-N MNXM545 an N-acyl-beta-D-galactosyl-sphing-4-enine C25H46NO8R 0 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O chebi:18390 MNXM546 dGMP C10H12N5O7P -2 345.2064 InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 chebi:57673 LTFMZDNNPPEQNG-KVQBGUIXSA-L MNXM547 preuroporphyrinogen(8-) C40H38N4O17 -8 846.7507 InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8 OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O chebi:57845 WDFJYRZCZIUBPR-UHFFFAOYSA-F MNXM548 pyridoxamine C8H13N2O2 1 169.2005 InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1 Cc1ncc(CO)c(C[NH3+])c1O chebi:57761 NHZMQXZHNVQTQA-UHFFFAOYSA-O MNXM549 (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA C48H76N7O20P3S -4 1196.14 InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 [H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C chebi:58677 MNYDLIUNNOCPHG-FJWDCHQMSA-J MNXM550 L-Argininosuccinate C10H17N4O6 -1 289.2657 InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/t5-,6-/m0/s1 [H][C@]([NH3+])(CCCNC(=[NH2+])N[C@@]([H])(CC([O-])=O)C([O-])=O)C([O-])=O seed:cpd02152 KDZOASGQNOPSCU-WDSKDSINSA-M MNXM552 1,4-dihydroxy-2-naphthoate C11H7O4 -1 203.1714 InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)/p-1 Oc1cc(C([O-])=O)c(O)c2ccccc12 chebi:11173 VOJUXHHACRXLTD-UHFFFAOYSA-M MNXM553 hexanoyl-CoA C27H42N7O17P3S -4 861.648 InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/t16-,20-,21-,22+,26-/m1/s1 CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:62620 OEXFMSFODMQEPE-HDRQGHTBSA-J MNXM554 porphobilinogen C10H13N2O4 -1 225.2218 InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/p-1 [NH3+]Cc1[nH]cc(CCC([O-])=O)c1CC([O-])=O chebi:58126 QSHWIQZFGQKFMA-UHFFFAOYSA-M MNXM555 quinolinate C7H3NO4 -2 165.1041 InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2 [O-]C(=O)c1cccnc1C([O-])=O chebi:29959 GJAWHXHKYYXBSV-UHFFFAOYSA-L MNXM556 (S)-naringenin C15H12O5 0 272.2528 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 chebi:17846 FTVWIRXFELQLPI-ZDUSSCGKSA-N MNXM557 15-cis-phytoene C40H64 0 544.9362 InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:27787 YVLPJIGOMTXXLP-BHLJUDRVSA-N MNXM558 2-demethylmenaquinol-8 C50H72O2 0 705.1055 InChI=1S/C50H72O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37,51-52H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O chebi:61873 FGYPGICSXJEKCG-AENDIINCSA-N MNXM559 3-oxosphinganine C18H38NO2 1 300.4993 InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1 CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO chebi:58299 KBUNOSOGGAARKZ-KRWDZBQOSA-O MNXM560 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA C48H76N7O20P3S -4 1196.14 InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26?,27+,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 [H][C@@](C)(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:27403 SZBMUAIJWNJARR-LUAYSRQUSA-J MNXM561 ADP-alpha-D-glucose C16H23N5O15P2 -2 587.3269 InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-2/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O chebi:57498 WFPZSXYXPSUOPY-ROYWQJLOSA-L MNXM562 benzyl alcohol C7H8O 0 108.1378 InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 OCc1ccccc1 chebi:17987 WVDDGKGOMKODPV-UHFFFAOYSA-N MNXM563 formyl-CoA C22H32N7O17P3S -4 791.515 InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/p-4/t12-,15-,16-,17+,21-/m1/s1 [H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57376 SXMOKYXNAPLNCW-GORZOVPNSA-J MNXM564 myristoyl-[acyl-carrier protein] C14H27OSR 0 CCCCCCCCCCCCCC(=O)S[*] chebi:50651 MNXM565 N(6)-(1,2-dicarboxylatoethyl)-AMP(4-) C14H14N5O11P -4 459.2638 InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/p-4/t5?,6-,9-,10-,13-/m1/s1 O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC([O-])=O)C([O-])=O)ncnc12 chebi:57567 OFBHPPMPBOJXRT-DPXQIYNJSA-J MNXM567 (R)-5-phosphomevalonate C6H10O7P -3 225.1148 InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/p-3/t6-/m1/s1 C[C@@](O)(CCOP([O-])([O-])=O)CC([O-])=O chebi:58146 OKZYCXHTTZZYSK-ZCFIWIBFSA-K MNXM568 2-(formamido)-N1-(5-phospho-beta-D-ribosyl)acetamidine C8H15N3O8P -1 312.1943 InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/p-1/t4-,6-,7-,8-/m1/s1 O[C@H]1[C@@H](O)[C@H](NC(=[NH2+])CNC=O)O[C@@H]1COP([O-])([O-])=O metacyc:5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE PMCOGCVKOAOZQM-XVFCMESISA-M MNXM569 2-methylbutanoyl-CoA C26H40N7O17P3S -4 847.621 InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14?,15-,18-,19-,20+,24-/m1/s1 CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57336 LYNVNYDEQMMNMZ-XGXNYEOVSA-J MNXM570 5-hydroxytryptophan C11H12N2O3 0 220.2246 InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) [NH3+]C(Cc1c[nH]c2ccc(O)cc12)C([O-])=O chebi:28171 LDCYZAJDBXYCGN-UHFFFAOYSA-N MNXM571 [Acetyl-CoA carboxylase] C4H6N2O3R2 0 NA seed:cpd11816 MNXM572 dUDP C9H11N2O11P2 -3 385.1396 InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O chebi:60471 QHWZTVCCBMIIKE-SHYZEUOFSA-K MNXM573 ferulate C10H9O4 -1 193.1766 InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+ COc1cc(\C=C\C([O-])=O)ccc1O chebi:29749 KSEBMYQBYZTDHS-HWKANZROSA-M MNXM574 5alpha-cholesta-8,24-dien-3beta-ol C27H44O 0 384.6377 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1([H])CC3)[C@H](C)CCC=C(C)C chebi:18252 CGSJXLIKVBJVRY-XTGBIJOFSA-N MNXM575 2-oxoglutaramate C5H6NO4 -1 144.106 InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-1 NC(=O)CCC(=O)C([O-])=O chebi:16769 COJBGNAUUSNXHX-UHFFFAOYSA-M MNXM576 3-hydroxy-L-kynurenine zwitterion C10H12N2O4 0 224.2133 InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1 Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C([O-])=O chebi:58125 VCKPUUFAIGNJHC-LURJTMIESA-N MNXM577 4-hydroxybenzaldehyde C7H6O2 0 122.1213 InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H [H]C(=O)c1ccc(O)cc1 chebi:17597 RGHHSNMVTDWUBI-UHFFFAOYSA-N MNXM578 amino acid chebi:33709 MNXM579 nitrous oxide N2O 0 44.0128 InChI=1S/N2O/c1-2-3 [O-][N+]#N chebi:17045 GQPLMRYTRLFLPF-UHFFFAOYSA-N MNXM580 (2E)-decenoyl-CoA C31H48N7O17P3S -4 915.738 InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b11-10+/t20-,24-,25-,26+,30-/m1/s1 CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:61406 MGNBGCRQQFMNBM-YJHHLLFWSA-J MNXM581 (2E)-hexadecenoyl-CoA C37H60N7O17P3S -4 999.897 InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b17-16+/t26-,30-,31-,32+,36-/m1/s1 CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:61526 JUPAQFRKPHPXLD-MSHHSVQMSA-J MNXM582 2-dehydro-D-gluconate C6H9O7 -1 193.132 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3-,4+/m1/s1 OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O chebi:16808 VBUYCZFBVCCYFD-JJYYJPOSSA-M MNXM583 all-trans-violaxanthin C40H56O4 0 600.8702 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C chebi:35288 SZCBXWMUOPQSOX-WVJDLNGLSA-N MNXM584 allantoate C4H7N4O4 -1 175.1233 InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1 NC(=O)NC(NC(N)=O)C([O-])=O chebi:17536 NUCLJNSWZCHRKL-UHFFFAOYSA-M MNXM585 an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11)-N-acylsphing-4-enine C37H66NO18R 0 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O chebi:18313 MNXM586 all-trans-antheraxanthin C40H56O3 0 584.8708 InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C chebi:27867 OFNSUWBAQRCHAV-OYQUVCAXSA-N MNXM587 guanidinoacetate C3H7N3O2 0 117.1066 InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) NC(=[NH2+])NCC([O-])=O chebi:57742 BPMFZUMJYQTVII-UHFFFAOYSA-N MNXM588 L-sorbopyranose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1 OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O chebi:48649 LKDRXBCSQODPBY-AMVSKUEXSA-N MNXM589 leukotriene C4 C30H45N3O9S -2 623.759 InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/p-2/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)[C@@H](O)CCCC([O-])=O chebi:57973 GWNVDXQDILPJIG-NXOLIXFESA-L MNXM590 mycothiol C17H30N2O12S 0 486.491 InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O chebi:16768 MQBCDKMPXVYCGO-FQBKTPCVSA-N MNXM591 presqualene diphosphate C30H49O7P2 -3 583.655 InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/p-3/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CC\C=C(/C)CCC=C(C)C chebi:57310 ATZKAUGGNMSCCY-VYCBRMPGSA-K MNXM592 (1,4-alpha-D-glucosyl)n (C6H10O5)nH2O 0 chebi:15444 MNXM593 (R)-pantoate C6H11O4 -1 147.1497 InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1 CC(C)(CO)[C@@H](O)C([O-])=O chebi:15980 OTOIIPJYVQJATP-BYPYZUCNSA-M MNXM594 3-sulfopyruvate C3H2O6S -2 166.11 InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/p-2 [O-]C(=O)C(=O)CS([O-])(=O)=O chebi:57940 BUTHMSUEBYPMKJ-UHFFFAOYSA-L MNXM595 7alpha-hydroxycholest-4-en-3-one C27H44O2 0 400.6371 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:17899 IOIZWEJGGCZDOL-RQDYSCIWSA-N MNXM596 amylose (C6H10O5)nH2O 0 chebi:28102 MNXM597 D-xylulose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1 OC[C@@H](O)[C@H](O)C(=O)CO chebi:17140 ZAQJHHRNXZUBTE-WUJLRWPWSA-N MNXM598 glycerophosphoglycerol C6H14O8P -1 245.1449 InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/p-1 OCC(O)COP([O-])(=O)OCC(O)CO chebi:5457 LLCSXHMJULHSJN-UHFFFAOYSA-M MNXM599 iminosuccinate C4H4NO4 -1 130.0794 InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/p-1 [O-]C(=O)CC(=[NH2+])C([O-])=O chebi:77875 NMUOATVLLQEYHI-UHFFFAOYSA-M MNXM600 N(1)-acetylspermine C12H31N4O 3 247.3991 InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3 CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+] chebi:58101 GUNURVWAJRRUAV-UHFFFAOYSA-Q MNXM601 pyrroloquinoline quinone C14H3N2O8 -3 327.1839 InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/p-3 [O-]C(=O)c1cc2c([nH]1)-c1c(cc(nc1C(=O)C2=O)C([O-])=O)C([O-])=O chebi:58442 MMXZSJMASHPLLR-UHFFFAOYSA-K MNXM602 shikimate C7H9O5 -1 173.1439 InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/p-1/t4-,5-,6-/m1/s1 O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C([O-])=O chebi:36208 JXOHGGNKMLTUBP-HSUXUTPPSA-M MNXM603 tyramine C8H12NO 1 138.1864 InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1 [NH3+]CCc1ccc(O)cc1 chebi:327995 DZGWFCGJZKJUFP-UHFFFAOYSA-O MNXM604 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid C27H45O5 -1 449.6437 InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C([O-])=O chebi:18402 CNWPIIOQKZNXBB-VCVMUKOKSA-M MNXM605 (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA(4-) C48H76N7O19P3S -4 1180.141 InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 [H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:58752 SBYLHTNKEWSLBA-NOMRFMDASA-J MNXM606 (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate C5H9O8P2 -3 259.0693 InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3/b5-2+ C\C(CO)=C/COP([O-])(=O)OP([O-])([O-])=O chebi:128753 MDSIZRKJVDMQOQ-GORDUTHDSA-K MNXM607 (2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinate C13H15N4O12P -4 450.2538 InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/p-4/t4-,5+,8+,9+,12+/m0/s1 [H][C@]1(COP([O-])([O-])=O)O[C@]([H])([C@H](O)[C@@H]1O)n1cnc(C(=O)N[C@@H](CC([O-])=O)C([O-])=O)c1N chebi:58443 NAQGHJTUZRHGAC-ZZZDFHIKSA-J MNXM608 (R)-methylmalonyl-CoA C25H35N7O19P3S -5 862.57 InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12-,13-,16-,17-,18+,22-/m1/s1 C[C@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57326 MZFOKIKEPGUZEN-AGCMQPJKSA-I MNXM609 2-methylbut-2-enoyl-CoA C26H38N7O17P3S -4 845.605 InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/b14-5+/t15-,18-,19-,20+,24-/m1/s1 CC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57260 PMWATMXOQQZNBX-DKBZLLMOSA-J MNXM610 26-hydroxycholesterol C27H46O2 0 402.6529 InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO chebi:17703 FYHRJWMENCALJY-CCDZVGGQSA-N MNXM611 3-dehydroshikimate C7H7O5 -1 171.128 InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1 O[C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O chebi:16630 SLWWJZMPHJJOPH-PHDIDXHHSA-M MNXM612 allantoin C4H6N4O3 0 158.1154 InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) NC(=O)NC1NC(=O)NC1=O chebi:15676 POJWUDADGALRAB-UHFFFAOYSA-N MNXM613 alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11)-N-acylsphing-4-enine C42H72N2O21R -1 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O chebi:60065 MNXM614 all-trans-beta-carotene C40H56 0 536.8726 InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C chebi:17579 OENHQHLEOONYIE-JLTXGRSLSA-N MNXM615 D-mannitol C6H14O6 0 182.1718 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO chebi:16899 FBPFZTCFMRRESA-KVTDHHQDSA-N MNXM616 N-acylsphinganine C19H38NO3R 0 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O chebi:31488 MNXM617 folate C19H17N7O6 -2 439.3827 InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-2/t12-/m0/s1 Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)nc2c(=O)[nH]1 chebi:62501 OVBPIULPVIDEAO-LBPRGKRZSA-L MNXM618 oxalyl-CoA C23H31N7O19P3S -5 834.517 InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-5/t11-,14-,15-,16+,20-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C([O-])=O chebi:57388 QVXMZFTWJVBUHP-IBOSZNHHSA-I MNXM620 quercetin C15H9O7 -1 301.2283 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H/p-1 Oc1ccc(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1O chebi:57694 REFJWTPEDVJJIY-UHFFFAOYSA-M MNXM621 raffinose C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O chebi:16634 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N MNXM622 1-deoxy-D-xylulose 5-phosphate C5H9O7P -2 212.0956 InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/p-2/t4-,5-/m1/s1 CC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O chebi:57792 AJPADPZSRRUGHI-RFZPGFLSSA-L MNXM623 17beta-hydroxy-3-oxo-5alpha-androstanone C19H30O2 0 290.4403 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C chebi:16330 NVKAWKQGWWIWPM-ABEVXSGRSA-N MNXM624 1D-myo-inositol 1,3,4,5-tetrakisphosphate C6H8O18P4 -8 492.0164 InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1 O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O chebi:57895 CIPFCGZLFXVXBG-CNWJWELYSA-F MNXM625 2'-deoxyadenosine C10H13N5O3 0 251.2419 InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1 chebi:17256 OLXZPDWKRNYJJZ-RRKCRQDMSA-N MNXM626 4-(trimethylamino)butanoate C7H15NO2 0 145.1995 InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 C[N+](C)(C)CCCC([O-])=O chebi:16244 JHPNVNIEXXLNTR-UHFFFAOYSA-N MNXM627 (+)-copalyl diphosphate C20H33O7P2 -3 447.421 InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1 [H][C@@]12CCC(=C)[C@H](CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C chebi:58635 JCAIWDXKLCEQEO-ATPOGHATSA-K MNXM628 7-methylxanthine C6H6N4O2 0 166.1374 InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) Cn1cnc2[nH]c(=O)[nH]c(=O)c12 chebi:48991 PFWLFWPASULGAN-UHFFFAOYSA-N MNXM629 adenosylcob(III)inamide C58H84CoN16O11 1 1240.3208 InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 [H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O chebi:2480 KQXSPGAEBZWHMC-QMUWONGRSA-M MNXM630 aldehydo-N-acetyl-D-glucosamine C8H15NO6 0 221.2078 InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1 [H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO chebi:17411 MBLBDJOUHNCFQT-LXGUWJNJSA-N MNXM631 chlorophyllide a C35H32MgN4O5 -2 612.958 InChI=1S/C35H35N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/t17-,21-;/m0./s1 CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2 chebi:83348 IZOAGQOHKWGYKF-PVMVIUQGSA-K MNXM632 Cu(2+) Cu 2 63.545 InChI=1S/Cu/q+2 [Cu++] chebi:29036 JPVYNHNXODAKFH-UHFFFAOYSA-N MNXM634 deoxyribonucleic acid chebi:16991 MNXM635 histamine C5H10N3 1 112.1525 InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+1 [NH3+]CCc1c[nH]cn1 chebi:58432 NTYJJOPFIAHURM-UHFFFAOYSA-O MNXM636 L-galactonate C6H11O7 -1 195.1479 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1 OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O chebi:53071 RGHNJXZEOKUKBD-RSJOWCBRSA-M MNXM637 leukotriene B4 C20H31O4 -1 335.4583 InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O chebi:57461 VNYSSYRCGWBHLG-AMOLWHMGSA-M MNXM638 (9Z,12Z)-octadecadienoyl-CoA C39H62N7O17P3S -4 1025.935 InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57383 YECLLIMZHNYFCK-RRNJGNTNSA-J MNXM639 peptide (C2H2NOR)nC2H3NOR 0 chebi:16670 MNXM640 Repaired DNA after oxidative dealkylation NA NA NA reactome:113677 NA MNXM641 Tetradecenoate (n-C14:1) C14H25O2 -1 NA bigg:ttdcea NA MNXM642 (2E)-dodecenoyl-CoA C33H52N7O17P3S -4 943.791 InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b13-12+/t22-,26-,27-,28+,32-/m1/s1 CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57330 IRFYVBULXZMEDE-DEEZISNZSA-J MNXM643 (25R)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol C27H48O4 0 436.6676 InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC[C@@H](C)CO chebi:48939 XJZGNVBLVFOSKJ-IUFSEJPUSA-N MNXM644 LL-2,6-diaminopimelate C7H14N2O4 0 190.1971 InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 [NH3+][C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O chebi:57609 GMKMEZVLHJARHF-WHFBIAKZSA-N MNXM645 3,4-dihydroxyphenylacetate C8H7O4 -1 167.1393 InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1 Oc1ccc(CC([O-])=O)cc1O chebi:17612 CFFZDZCDUFSOFZ-UHFFFAOYSA-M MNXM646 1D-myo-inositol 1-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m1/s1 O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O chebi:58433 INAPMGSXUVUWAF-UOTPTPDRSA-L MNXM647 2'-deoxyguanosine C10H13N5O4 0 267.2413 InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1 chebi:17172 YKBGVTZYEHREMT-KVQBGUIXSA-N MNXM648 2,5-diamino-6-hydroxy-4-(5-phosphoribosylamino)-pyrimidine C9H14N5O8P -2 351.211 InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-2/t2-,4-,5-,8-/m1/s1 Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)n1 chebi:58614 OCLCLRXKNJCOJD-UMMCILCDSA-L MNXM649 2-dehydro-3-deoxy-6-phospho-D-gluconate C6H8O9P -3 255.0977 InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5+/m0/s1 O[C@H](COP([O-])([O-])=O)[C@@H](O)CC(=O)C([O-])=O chebi:57569 OVPRPPOVAXRCED-WVZVXSGGSA-K MNXM650 acryloyl-CoA C24H34N7O17P3S -4 817.552 InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C chebi:57367 POODSGUMUCVRTR-IEXPHMLFSA-J MNXM651 beta-D-fructose 2,6-bisphosphate C6H10O12P2 -4 336.0861 InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6+/m1/s1 OC[C@@]1(OP([O-])([O-])=O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O chebi:58579 YXWOAJXNVLXPMU-ZXXMMSQZSA-J MNXM652 methanethiol CH4S 0 48.107 InChI=1S/CH4S/c1-2/h2H,1H3 CS chebi:16007 LSDPWZHWYPCBBB-UHFFFAOYSA-N MNXM653 Mg(2+) Mg 2 24.304 InChI=1S/Mg/q+2 [Mg++] chebi:18420 JLVVSXFLKOJNIY-UHFFFAOYSA-N MNXM654 (2E)-tetradecenoyl-CoA C35H56N7O17P3S -4 971.844 InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b15-14+/t24-,28-,29-,30+,34-/m1/s1 CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:61405 MBCVYCOKMMMWLX-YYMFEJJQSA-J MNXM655 UDP-beta-L-rhamnose C15H22N2O16P2 -2 548.2876 InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1 C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O chebi:83836 DRDCJEIZVLVWNC-SLBWPEPYSA-L MNXM656 (3Z)-2-oxohex-3-enedioate C6H4O5 -2 156.0941 InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1- [O-]C(=O)C\C=C/C(=O)C([O-])=O chebi:64011 QTHJXLFFFTVYJC-UPHRSURJSA-L MNXM658 arsenite AsH2O3 -1 124.9362 InChI=1S/AsH2O3/c2-1(3)4/h2-3H/q-1 O[As](O)[O-] chebi:29242 AQLMHYSWFMLWBS-UHFFFAOYSA-N MNXM659 L-fucose C6H12O5 0 164.1565 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O chebi:2181 SHZGCJCMOBCMKK-DHVFOXMCSA-N MNXM660 phenylethylamine C8H12N 1 122.187 InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1 [NH3+]CCc1ccccc1 chebi:225237 BHHGXPLMPWCGHP-UHFFFAOYSA-O MNXM661 prostaglandin E2 C20H31O5 -1 351.4577 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O chebi:606564 XEYBRNLFEZDVAW-ARSRFYASSA-M MNXM662 thiamine phosphate C12H16N4O4PS -1 343.319 InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1 Cc1c(CCOP([O-])([O-])=O)sc[n+]1Cc1cnc(C)nc1N chebi:37575 HZSAJDVWZRBGIF-UHFFFAOYSA-M MNXM663 (R)-3-hydroxybutanoate C4H7O3 -1 103.0971 InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C[C@@H](O)CC([O-])=O chebi:10983 WHBMMWSBFZVSSR-GSVOUGTGSA-M MNXM664 (R)-acetoin C4H8O2 0 88.1051 InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1 C[C@@H](O)C(C)=O chebi:15686 ROWKJAVDOGWPAT-GSVOUGTGSA-N MNXM665 3',5'-cyclic GMP C10H11N5O7P -1 344.198 InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/p-1/t3-,5-,6-,9-/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O chebi:57746 ZOOGRGPOEVQQDX-UUOKFMHZSA-M MNXM666 3-iodo-L-tyrosine C9H10INO3 0 307.0851 InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 [NH3+][C@@H](Cc1ccc(O)c(I)c1)C([O-])=O chebi:59898 UQTZMGFTRHFAAM-ZETCQYMHSA-N MNXM667 5,10-methylenetetrahydromethanopterin C31H42N6O16P -3 785.6712 InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/p-3/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 [H][C@@]12[C@@H](C)N(CN1c1c(N[C@H]2C)nc(N)[nH]c1=O)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1 chebi:57818 GBMIGEWJAPFSQI-CAFBYHECSA-K MNXM668 5,6,7,8-tetrahydromethanopterin C30H42N6O16P -3 773.6605 InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1 [H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1 chebi:58103 SCBIBGUJSMHIAI-LHIIQLEZSA-K MNXM669 D-alanyl-D-alanine C6H12N2O3 0 160.1711 InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1 C[C@@H]([NH3+])C(=O)N[C@H](C)C([O-])=O chebi:57822 DEFJQIDDEAULHB-QWWZWVQMSA-N MNXM670 3,4,5-trihydroxybenzoate C7H5O5 -1 169.1121 InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1 Oc1cc(cc(O)c1O)C([O-])=O chebi:16918 LNTHITQWFMADLM-UHFFFAOYSA-M MNXM671 methyl-coenzyme M C3H7O3S2 -1 155.216 InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1 CSCCS([O-])(=O)=O chebi:58286 FGMRHOCVEPGURB-UHFFFAOYSA-M MNXM672 precorrin-2 C42H41N4O16 -7 857.796 InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(\C=C5/N=C(/C=C1\[NH2+]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O chebi:58827 OQIIYZQTTMKFAU-ZNLOQLQNSA-G MNXM674 (3S)-hydroxydecanoyl-CoA C31H50N7O18P3S -4 933.753 InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19-,20+,24+,25+,26-,30+/m0/s1 CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:62616 HIVSMYZAMUNFKZ-PNPVFPMQSA-J MNXM676 scyllo-inosose C6H10O6 0 178.14 InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5- O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O chebi:17811 VYEGBDHSGHXOGT-HYFGLKJPSA-N MNXM677 3-oxodecanoyl-CoA C31H48N7O18P3S -4 931.737 InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1 CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:62548 AZCVXMAPLHSIKY-HSJNEKGZSA-J MNXM678 5,10-methenyltetrahydrofolate polyglutamate polymer chebi:65050 MNXM679 beta-D-glucose 1-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1 OC[C@H]1O[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:57684 HXXFSFRBOHSIMQ-DVKNGEFBSA-L MNXM680 caffeine C8H10N4O2 0 194.1906 InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 Cn1cnc2n(C)c(=O)n(C)c(=O)c12 chebi:27732 RYYVLZVUVIJVGH-UHFFFAOYSA-N MNXM681 GDP-D-glucose C16H23N5O16P2 -2 603.3263 InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11-,14-,15?/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O chebi:58127 MVMSCBBUIHUTGJ-ZQVROCHNSA-L MNXM682 glycerol 1-phosphate C3H7O6P -2 170.0589 InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 OCC(O)COP([O-])([O-])=O chebi:231935 AWUCVROLDVIAJX-UHFFFAOYSA-L MNXM683 L-cysteinylglycine C5H10N2O3S 0 178.21 InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1 [NH3+][C@@H](CS)C(=O)NCC([O-])=O chebi:61694 ZUKPVRWZDMRIEO-VKHMYHEASA-N MNXM684 L-pipecolate C6H11NO2 0 129.157 InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 [H][C@]1(CCCC[NH2+]1)C([O-])=O chebi:61185 HXEACLLIILLPRG-YFKPBYRVSA-N MNXM685 L-ribulose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1 OC[C@H](O)[C@H](O)C(=O)CO chebi:16880 ZAQJHHRNXZUBTE-UCORVYFPSA-N MNXM686 (9Z)-octadecenoyl-CoA C39H64N7O17P3S -4 1027.951 InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b12-11-/t28-,32-,33-,34+,38-/m1/s1 CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57387 XDUHQPOXLUAVEE-BPMMELMSSA-J MNXM687 xanthosine C10H12N4O6 0 284.2255 InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O chebi:18107 UBORTCNDUKBEOP-UUOKFMHZSA-N MNXM688 3alpha,7alpha-Dihydroxy-5beta-cholestanate C27H45O4 -1 433.6443 InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/p-1/t16-,17?,18+,19-,20?,21?,22?,23-,24?,26+,27-/m1/s1 [H]C(C)(CCC[C@@]([H])(C)C1([H])CCC2([H])C3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C)C([O-])=O seed:cpd02773 ITZYGDKGRKKBSN-SQZYAAIWSA-M MNXM689 (R)-5-diphosphomevalonate C6H10O10P2 -4 304.0873 InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-4/t6-/m1/s1 C[C@@](O)(CCOP([O-])(=O)OP([O-])([O-])=O)CC([O-])=O chebi:57557 SIGQQUBJQXSAMW-ZCFIWIBFSA-J MNXM690 3,3',5'-triiodothyronine C15H12I3NO4 0 650.9735 InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22) [NH3+]C(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O chebi:28774 HZCBWYNLGPIQRK-UHFFFAOYSA-N MNXM691 4-maleylacetoacetate C8H6O6 -2 198.1307 InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1- [O-]C(=O)CC(=O)CC(=O)\C=C/C([O-])=O chebi:17105 GACSIVHAIFQKTC-UPHRSURJSA-L MNXM693 aldehydo-D-galacturonate C6H9O7 -1 193.132 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1 [H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O chebi:12952 IAJILQKETJEXLJ-RSJOWCBRSA-M MNXM694 D-serine C3H7NO3 0 105.0926 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 [NH3+][C@H](CO)C([O-])=O chebi:35247 MTCFGRXMJLQNBG-UWTATZPHSA-N MNXM695 cholesta-5,24-dien-3beta-ol C27H44O 0 384.6377 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C chebi:17737 AVSXSVCZWQODGV-DPAQBDIFSA-N MNXM696 L-arogenate C10H12NO5 -1 226.2065 InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/t6?,7-,10?/m0/s1 [NH3+][C@@H](CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O chebi:58180 MIEILDYWGANZNH-DSQUFTABSA-M MNXM697 Leu-tRNA(Leu) chebi:16624 MNXM698 N-{alpha-Man-(1->3)-[alpha-Man-(1->3)-[alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNac}-L-Asn residue C50H82N4O37R2 0 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N-*)C(-*)=O chebi:59087 MNXM699 O-acetyl-L-homoserine C6H11NO4 0 161.1558 InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1 CC(=O)OCC[C@H]([NH3+])C([O-])=O chebi:57716 FCXZBWSIAGGPCB-YFKPBYRVSA-N MNXM700 trans-urocanate C6H5N2O2 -1 137.1166 InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1+ [O-]C(=O)\C=C\c1c[nH]cn1 chebi:17771 LOIYMIARKYCTBW-OWOJBTEDSA-M MNXM701 (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA C26H40N7O18P3S -4 863.62 InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13-,14-,15+,18+,19+,20-,24+/m0/s1 C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57312 PEKYNTFSOBAABV-LQUDNSJZSA-J MNXM702 (4S)-limonene C10H16 0 136.234 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1 [H][C@@]1(CCC(C)=CC1)C(C)=C chebi:15383 XMGQYMWWDOXHJM-SNVBAGLBSA-N MNXM704 2'-deoxycytidine C9H13N3O4 0 227.2172 InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 chebi:15698 CKTSBUTUHBMZGZ-SHYZEUOFSA-N MNXM705 3-oxododecanoyl-CoA C33H52N7O18P3S -4 959.791 InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t22-,26-,27-,28+,32-/m1/s1 CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:62615 HQANBZHVWIDNQZ-GMHMEAMDSA-J MNXM706 3-oxooctanoyl-CoA C29H44N7O18P3S -4 903.684 InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t18-,22-,23-,24+,28-/m1/s1 CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:62619 WPIVBCGRGVNDDT-CECATXLMSA-J MNXM707 3-oxotetradecanoyl-CoA C35H56N7O18P3S -4 987.844 InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t24-,28-,29-,30+,34-/m1/s1 CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:62543 IQNFBGHLIVBNOU-QSGBVPJFSA-J MNXM708 4-fumarylacetoacetate C8H6O6 -2 198.1307 InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1+ [O-]C(=O)CC(=O)CC(=O)\C=C\C([O-])=O chebi:18034 GACSIVHAIFQKTC-OWOJBTEDSA-L MNXM709 5beta-cholestane-3alpha,7alpha,12alpha-triol C27H48O3 0 420.6682 InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C chebi:16496 RIVQQZVHIVNQFH-XJZYBRFWSA-N MNXM710 cholesta-5,7-dien-3beta-ol C27H44O 0 384.6377 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:17759 UCTLRSWJYQTBFZ-DDPQNLDTSA-N MNXM713 L-cysteate C3H6NO5S -1 168.149 InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 [NH3+][C@@H](CS([O-])(=O)=O)C([O-])=O chebi:58090 XVOYSCVBGLVSOL-REOHCLBHSA-M MNXM714 methane CH4 0 16.0425 InChI=1S/CH4/h1H4 [H]C([H])([H])[H] chebi:16183 VNWKTOKETHGBQD-UHFFFAOYSA-N MNXM716 3-oxoadipate C6H6O5 -2 158.1099 InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 [O-]C(=O)CCC(=O)CC([O-])=O chebi:15775 RTGHRDFWYQHVFW-UHFFFAOYSA-L MNXM717 3-oxohexanoyl-CoA C27H40N7O18P3S -4 875.631 InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t16-,20-,21-,22+,26-/m1/s1 CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:62418 NFOYYXQAVVYWKV-HDRQGHTBSA-J MNXM718 5-dehydro-4-deoxy-D-glucuronate C6H7O6 -1 175.1167 InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5-/m0/s1 [H]C(=O)[C@H](O)[C@@H](O)CC(=O)C([O-])=O chebi:17117 IMUGYKFHMJLTOU-UCORVYFPSA-M MNXM719 9alpha-copalyl diphosphate C20H33O7P2 -3 447.421 InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,20-/m1/s1 [H][C@@]12CCC(=C)[C@@H](CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C chebi:58622 JCAIWDXKLCEQEO-HZEYQZKKSA-K MNXM720 ent-copalyl diphosphate C20H33O7P2 -3 447.421 InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m1/s1 [H][C@]12CCC(=C)[C@@H](CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CCCC2(C)C chebi:58553 JCAIWDXKLCEQEO-PGHZQYBFSA-K MNXM721 alpha-D-mannose 1-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6-/m1/s1 OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:58409 HXXFSFRBOHSIMQ-RWOPYEJCSA-L MNXM722 benzene-1,2,4-triol C6H6O3 0 126.11 InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H Oc1ccc(O)c(O)c1 chebi:16971 GGNQRNBDZQJCCN-UHFFFAOYSA-N MNXM723 carbovir monophosphate C11H12N5O5P -2 325.2183 InChI=1S/C11H14N5O5P/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-21-22(18,19)20/h1-2,5-7H,3-4H2,(H2,18,19,20)(H3,12,14,15,17)/p-2/t6-,7+/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP([O-])([O-])=O)C=C1 chebi:64116 OJDRNVIJFVCXOM-RQJHMYQMSA-L MNXM724 N2 N2 0 28.0134 InChI=1S/N2/c1-2 N#N chebi:17997 IJGRMHOSHXDMSA-UHFFFAOYSA-N MNXM725 1-hexadecanol C16H34O 0 242.4406 InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 CCCCCCCCCCCCCCCCO chebi:16125 BXWNKGSJHAJOGX-UHFFFAOYSA-N MNXM726 hypotaurine C2H7NO2S 0 109.147 InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) [NH3+]CCS([O-])=O chebi:57853 VVIUBCNYACGLLV-UHFFFAOYSA-N MNXM727 L-selenocysteine C3H7NO2Se 0 168.05 InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 [NH3+][C@@H](C[SeH])C([O-])=O chebi:57843 ZKZBPNGNEQAJSX-REOHCLBHSA-N MNXM729 N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11)-N-acylsphing-4-enine C50H85N3O26R -1 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O chebi:71502 MNXM730 N-acetyl-L-glutamate(2-) C7H9NO5 -2 187.1512 InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t5-/m0/s1 CC(=O)N[C@@H](CCC([O-])=O)C([O-])=O chebi:44337 RFMMMVDNIPUKGG-YFKPBYRVSA-L MNXM731 N-acyl-4-hydroxysphinganine C19H38NO4R 0 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O chebi:31998 MNXM732 (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA C48H76N7O21P3S -4 1212.14 InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 [H][C@@](C)(CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C chebi:59807 PXHZOQNODUPJKC-MTLGCJAASA-J MNXM733 (3S)-hydroxydodecanoyl-CoA C33H54N7O18P3S -4 961.806 InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21-,22+,26+,27+,28-,32+/m0/s1 CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:62558 IJFLXRCJWPKGKJ-LXIXEQKWSA-J MNXM734 2,3-dihydroxy-3-methylbutanoate C5H9O4 -1 133.1231 InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1 CC(C)(O)C(O)C([O-])=O chebi:11424 JTEYKUFKXGDTEU-UHFFFAOYSA-M MNXM735 2-acyl-sn-glycero-3-phosphoglycerol chebi:27923 MNXM736 3-dehydro-L-gulonate C6H9O7 -1 193.132 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/p-1/t2-,3+,5-/m0/s1 OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C([O-])=O chebi:57655 WTAHRPBPWHCMHW-LWKDLAHASA-M MNXM737 3-hydroxybenzoate C7H5O3 -1 137.1133 InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1 Oc1cccc(c1)C([O-])=O chebi:16193 IJFXRHURBJZNAO-UHFFFAOYSA-M MNXM738 3-oxohexadecanoyl-CoA C37H60N7O18P3S -4 1015.897 InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t26-,30-,31-,32+,36-/m1/s1 CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57349 NQMPLXPCRJOSHL-BBECNAHFSA-J MNXM739 4-hydroxybenzoyl-CoA C28H36N7O18P3S -4 883.61 InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1 chebi:57356 LTVXPVBFJBTNIJ-TYHXJLICSA-J MNXM740 7alpha-hydroxycholesterol C27H46O2 0 402.6529 InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:17500 OYXZMSRRJOYLLO-RVOWOUOISA-N MNXM741 aniline C6H7N 0 93.1265 InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 Nc1ccccc1 chebi:17296 PAYRUJLWNCNPSJ-UHFFFAOYSA-N MNXM742 carbamate CH2NO2 -1 60.0326 InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1 NC([O-])=O chebi:13941 KXDHJXZQYSOELW-UHFFFAOYSA-M MNXM744 D-glucarate C6H8O8 -2 208.124 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1 O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O chebi:30612 DSLZVSRJTYRBFB-LLEIAEIESA-L MNXM745 dimethyl sulfoxide C2H6OS 0 78.133 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 CS(C)=O chebi:28262 IAZDPXIOMUYVGZ-UHFFFAOYSA-N MNXM746 ferrocytochrome c-553 chebi:15856 MNXM747 glycan G00006 (C5H8)nC66H114N2O42P2 0 chebi:53022 MNXM748 L-1-piperideine-6-carboxylate C6H8NO2 -1 126.1338 InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1 [H][C@]1(CCCC=N1)C([O-])=O chebi:58769 CSDPVAKVEWETFG-YFKPBYRVSA-M MNXM750 octanoate C8H15O2 -1 143.204 InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1 CCCCCCCC([O-])=O chebi:25646 WWZKQHOCKIZLMA-UHFFFAOYSA-M MNXM753 (2E)-hexenoyl-CoA C27H40N7O17P3S -4 859.632 InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/b7-6+/t16-,20-,21-,22+,26-/m1/s1 CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:62077 OINXHIBNZUUIMR-IXUYQXAASA-J MNXM754 4-hydroxy 3-methoxybenzaldehyde C8H8O3 0 152.1473 InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 [H]C(=O)c1ccc(O)c(OC)c1 chebi:18346 MWOOGOJBHIARFG-UHFFFAOYSA-N MNXM756 (2Z,6Z)-farnesyl diphosphate C15H25O7P2 -3 379.304 InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9-,15-11- CC(C)=CCC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O chebi:60374 VWFJDQUYCIWHTN-FBXUGWQNSA-K MNXM757 (3S)-hydroxyhexanoyl-CoA C27H42N7O18P3S -4 877.647 InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t15-,16+,20+,21+,22-,26+/m0/s1 CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:62075 VAAHKRMGOFIORX-IKTBLOROSA-J MNXM758 1,7-dimethylxanthine C7H8N4O2 0 180.164 InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) Cn1cnc2[nH]c(=O)n(C)c(=O)c12 chebi:25858 QUNWUDVFRNGTCO-UHFFFAOYSA-N MNXM759 4-(phosphonooxy)-L-threonine C4H8NO7P -2 213.0837 InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-,3+/m1/s1 [NH3+][C@@H]([C@H](O)COP([O-])([O-])=O)C([O-])=O chebi:58452 FKHAKIJOKDGEII-GBXIJSLDSA-L MNXM761 cytosine C4H5N3O 0 111.102 InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) Nc1cc[nH]c(=O)n1 chebi:16040 OPTASPLRGRRNAP-UHFFFAOYSA-N MNXM762 thiocyanate CNS -1 58.083 InChI=1S/CHNS/c2-1-3/h3H/p-1 [S-]C#N chebi:18022 ZMZDMBWJUHKJPS-UHFFFAOYSA-M MNXM763 N-formyl-D-kynurenine C11H12N2O4 0 236.224 InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m1/s1 [H]C(=O)Nc1ccccc1C(=O)C[C@@H]([NH3+])C([O-])=O chebi:60051 BYHJHXPTQMMKCA-MRVPVSSYSA-N MNXM764 phenylglyoxylate C8H5O3 -1 149.124 InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/p-1 [O-]C(=O)C(=O)c1ccccc1 chebi:36656 FAQJJMHZNSSFSM-UHFFFAOYSA-M MNXM765 pyrroloquinoline quinol C14H4N2O8 -4 328.1924 InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)/p-4 Oc1c([O-])c2nc(cc(C([O-])=O)c2c2[nH]c(cc12)C([O-])=O)C([O-])=O chebi:77660 QZMUBZJJJKIXKV-UHFFFAOYSA-J MNXM766 (3S)-hydroxyoctanoyl-CoA C29H46N7O18P3S -4 905.7 InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,18+,22+,23+,24-,28+/m0/s1 CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:62617 ATVGTMKWKDUCMS-OTOYJEMWSA-J MNXM767 (3S)-hydroxytetradecanoyl-CoA C35H58N7O18P3S -4 989.86 InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23-,24+,28+,29+,30-,34+/m0/s1 CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:62614 OXBHKMHNDGRDCZ-STLSENOWSA-J MNXM768 (S)-4-hydroxymandelonitrile C8H7NO2 0 149.1467 InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1 O[C@H](C#N)c1ccc(O)cc1 chebi:16660 HOOOPXDSCKBLFG-MRVPVSSYSA-N MNXM769 a 1,4-benzoquinone C6O2R4 0 [*]C1=C([*])C(=O)C([*])=C([*])C1=O chebi:132124 MNXM770 2,5-dioxopentanoate C5H5O4 -1 129.0913 InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)/p-1 [H]C(=O)CCC(=O)C([O-])=O chebi:58136 VHKNBDIQDAXGBL-UHFFFAOYSA-M MNXM771 3-acetamidopropanal C5H9NO2 0 115.1305 InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8) [H]C(=O)CCNC(C)=O chebi:30322 ARJPPNFIEQKVBB-UHFFFAOYSA-N MNXM772 5,6-dihydrothymine C5H8N2O2 0 128.1292 InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) CC1CNC(=O)NC1=O chebi:27468 NBAKTGXDIBVZOO-UHFFFAOYSA-N MNXM773 6-hydroxynicotinate C6H4NO3 -1 138.1014 InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1 Oc1ccc(cn1)C([O-])=O chebi:57664 BLHCMGRVFXRYRN-UHFFFAOYSA-M MNXM774 a D-amino acid C2H4NO2R 0 [NH3+][C@H]([*])C([O-])=O chebi:59871 MNXM775 CDP-glycerol C12H19N3O13P2 -2 475.2402 InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-2/t6-,7-,9-,10-,11-/m1/s1 Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H](O)CO)[C@@H](O)[C@H]2O)c(=O)n1 chebi:58311 HHPOUCCVONEPRK-JBSYKWBFSA-L MNXM776 D-cellobiose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O chebi:17057 GUBGYTABKSRVRQ-CUHNMECISA-N MNXM777 a cholesterol ester C28H45O2R 0 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC([*])=O)[C@H](C)CCCC(C)C chebi:17002 MNXM778 D-arabinono-1,4-lactone C5H8O5 0 148.114 InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m1/s1 OC[C@H]1OC(=O)[C@@H](O)[C@@H]1O chebi:16292 CUOKHACJLGPRHD-JJYYJPOSSA-N MNXM780 N-acetylserotonin C12H14N2O2 0 218.2518 InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) CC(=O)NCCc1c[nH]c2ccc(O)cc12 chebi:17697 MVAWJSIDNICKHF-UHFFFAOYSA-N MNXM781 (9Z)-hexadecenoyl-CoA C37H60N7O17P3S -4 999.897 InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b10-9-/t26-,30-,31-,32+,36-/m1/s1 CCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:61540 QBYOCCWNZAOZTL-MDMKAECGSA-J MNXM782 phosphocholines chebi:36700 MNXM783 Histone-L-lysine C7H14N3O2R2 1 [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] chebi:5738 MNXM784 (2E)-octenoyl-CoA C29H44N7O17P3S -4 887.685 InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b9-8+/t18-,22-,23-,24+,28-/m1/s1 CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:62242 CPSDNAXXKWVYIY-NTLMCJQISA-J MNXM785 UDP-N-acetylmuramic acid C20H28N3O19P2 -3 676.3942 InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1 C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O chebi:17882 NQBRVZNDBBMBLJ-VZUUOWJQSA-K MNXM786 (R)-3-aminoisobutyric acid zwitterion C4H9NO2 0 103.1198 InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C[C@H](C[NH3+])C([O-])=O chebi:57731 QCHPKSFMDHPSNR-GSVOUGTGSA-N MNXM787 O-hexadecanoyl-(R)-carnitine C23H45NO4 0 399.6077 InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1 CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C chebi:17490 XOMRRQXKHMYMOC-OAQYLSRUSA-N MNXM788 2-aminomuconate 6-semialdehyde C6H7NO3 0 141.1247 InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+ [H]C(=O)\C=C/C=C(/[NH3+])C([O-])=O chebi:77634 QCGTZPZKJPTAEP-REDYYMJGSA-N MNXM789 2-deoxy-alpha-D-ribose 1-phosphate C5H9O7P -2 212.0956 InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5+/m0/s1 OC[C@H]1O[C@@H](C[C@@H]1O)OP([O-])([O-])=O chebi:57259 KBDKAJNTYKVSEK-VPENINKCSA-L MNXM790 4-amino-2-methyl-5-(phosphooxymethyl)pyrimidine C6H8N3O4P -2 217.1203 InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)/p-2 Cc1ncc(COP([O-])([O-])=O)c(N)n1 chebi:58354 PKYFHKIYHBRTPI-UHFFFAOYSA-L MNXM791 5-amino-6-(D-ribitylamino)uracil C9H16N4O6 0 276.2465 InChI=1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1 Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O chebi:15934 XKQZIXVJVUPORE-RPDRRWSUSA-N MNXM792 5-aminopentanoate C5H11NO2 0 117.1463 InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) [NH3+]CCCCC([O-])=O chebi:356010 JJMDCOVWQOJGCB-UHFFFAOYSA-N MNXM793 acetylcholine C7H16NO2 1 146.2069 InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 CC(=O)OCC[N+](C)(C)C chebi:15355 OIPILFWXSMYKGL-UHFFFAOYSA-N MNXM794 (9Z,12Z,15Z)-octadecatrienoate C18H29O2 -1 277.4222 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9- CC\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O chebi:32387 DTOSIQBPPRVQHS-PDBXOOCHSA-M MNXM795 D-tagatofuranose 6-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m1/s1 OCC1(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O chebi:58695 BGWGXPAPYGQALX-OEXCPVAWSA-L MNXM796 dimethylamine C2H8N 1 46.0911 InChI=1S/C2H7N/c1-3-2/h3H,1-2H3/p+1 C[NH2+]C chebi:58040 ROSDSFDQCJNGOL-UHFFFAOYSA-O MNXM797 dolichol C20H36O(C5H8)n 0 chebi:16091 MNXM798 geraniol C10H18O 0 154.2493 InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ CC(C)=CCC\C(C)=C\CO chebi:17447 GLZPCOQZEFWAFX-JXMROGBWSA-N MNXM799 isochorismate C10H8O6 -2 224.168 InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1 O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O chebi:29780 NTGWPRCCOQCMGE-YUMQZZPRSA-L MNXM800 a L-aminoacyl-L-amino acid C4H6N2O3R2 0 [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O chebi:77460 MNXM801 L-arabinitol C5H12O5 0 152.1458 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 OC[C@H](O)C(O)[C@@H](O)CO chebi:18403 HEBKCHPVOIAQTA-IMJSIDKUSA-N MNXM802 3-ureidopropanoate C4H7N2O3 -1 131.1105 InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/p-1 NC(=O)NCCC([O-])=O chebi:11892 JSJWCHRYRHKBBW-UHFFFAOYSA-M MNXM803 phosphonoacetaldehyde C2H4O4P -1 123.0251 InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)/p-1 [H]C(=O)CP(O)([O-])=O chebi:58383 YEMKIGUKNDOZEG-UHFFFAOYSA-M MNXM804 reduced adrenodoxin chebi:16906 MNXM806 tryptamine C10H13N2 1 161.2231 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1 [NH3+]CCc1c[nH]c2ccccc12 chebi:57887 APJYDQYYACXCRM-UHFFFAOYSA-O MNXM807 (S)-2,3-dihydrodipicolinate C7H5NO4 -2 167.12 InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2/t5-/m0/s1 [O-]C(=O)[C@@H]1CC=CC(=N1)C([O-])=O chebi:30620 UWOCFOFVIBZJGH-YFKPBYRVSA-L MNXM808 (5S)-hydroperoxy-(6E,8Z,11Z,14Z)-eicosatetraenoate C20H31O4 -1 335.4583 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 CCCCC\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO chebi:57450 JNUUNUQHXIOFDA-JGKLHWIESA-M MNXM809 5,10-methenyl-5,6,7,8-tetrahydromethanopterin C31H41N6O16P -2 784.6627 InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 [H][C@@]12[C@@H](C)N(C=[N+]1c1c(N[C@H]2C)nc(N)[nH]c1=O)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1 chebi:58337 RANKJVUGLXUXOL-CAFBYHECSA-L MNXM810 5alpha-cholest-7-en-3beta-ol C27H46O 0 386.6535 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:17168 IZVFFXVYBHFIHY-SKCNUYALSA-N MNXM811 all-trans-octaprenyl diphosphate C40H65O7P2 -3 719.8891 InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O chebi:57711 IKKLDISSULFFQO-DJMILUHSSA-K MNXM812 calcidiol C27H44O2 0 400.6371 InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O chebi:17933 JWUBBDSIWDLEOM-DTOXIADCSA-N MNXM813 cis-aconitate C6H3O6 -3 171.0861 InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1- [O-]C(=O)C\C(=C\C([O-])=O)C([O-])=O chebi:16383 GTZCVFVGUGFEME-IWQZZHSRSA-K MNXM814 cob(II)alamin C62H88CoN13O14P 0 1329.3478 InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O chebi:16304 ASARMUCNOOHMLO-DSRCUDDDSA-L MNXM816 (2R,3R)-tartrate C4H4O6 -2 148.0721 InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m1/s1 O[C@H]([C@@H](O)C([O-])=O)C([O-])=O chebi:30924 FEWJPZIEWOKRBE-JCYAYHJZSA-L MNXM817 N(2)-acetyl-L-ornithine C7H14N2O3 0 174.1977 InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 CC(=O)N[C@@H](CCC[NH3+])C([O-])=O chebi:57805 JRLGPAXAGHMNOL-LURJTMIESA-N MNXM818 N-acetyl-alpha-D-glucosaminyldiphosphodolichol (C5H8)nC28H49NO12P2 -2 InChI=1S/C33H59NO12P2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-43-47(39,40)46-48(41,42)45-33-30(34-28(7)36)32(38)31(37)29(22-35)44-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)(H,41,42)/p-2/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1 CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:58427 NSVKTXNITHYTDN-QQFUYBAXSA-L MNXM819 N-phosphocreatinate(2-) C4H8N3O5P -2 209.0983 InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H5,5,6,8,9,10,11,12)/p-2 C[N+](CC([O-])=O)=C(N)NP([O-])([O-])=O hmdb:HMDB62567 RMRKEMHUAGATCC-UHFFFAOYSA-L MNXM820 O-succinyl-L-homoserine C8H12NO6 -1 218.1845 InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/t5-/m0/s1 [NH3+][C@@H](CCOC(=O)CCC([O-])=O)C([O-])=O chebi:57661 GNISQJGXJIDKDJ-YFKPBYRVSA-M MNXM821 1-propanal C3H6O 0 58.0791 InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 [H]C(=O)CC chebi:17153 NBBJYMSMWIIQGU-UHFFFAOYSA-N MNXM823 secologanin C17H24O10 0 388.3665 InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC=O chebi:18002 CSKKDSFETGLMSB-NRZPKYKESA-N MNXM824 alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA C84H148N2O37P2 -6 1840.0159 InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-6/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC chebi:60365 XAOLJGCZESYRFT-VHSKNIDJSA-H MNXM825 (3S)-hydroxyhexadecanoyl-CoA C37H62N7O18P3S -4 1017.913 InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t25-,26+,30+,31+,32-,36+/m0/s1 CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:62613 DEHLMTDDPWDRDR-BCIKBWLNSA-J MNXM826 3-(2,3-dihydroxyphenyl)propanoate C9H9O4 -1 181.1659 InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/p-1 Oc1cccc(CCC([O-])=O)c1O chebi:46951 QZDSXQJWBGMRLU-UHFFFAOYSA-M MNXM827 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA C48H76N7O21P3S -4 1212.14 InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25?,26+,27-,28-,29+,30+,31?,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 [H][C@@](C)(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C chebi:27458 PXHZOQNODUPJKC-YZBUYOTGSA-J MNXM828 4-methylphenol C7H8O 0 108.1378 InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 Cc1ccc(O)cc1 chebi:17847 IWDCLRJOBJJRNH-UHFFFAOYSA-N MNXM829 (4,5-dihydro-5-oxofuran-2-yl)-acetate C6H5O4 -1 141.102 InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1 [O-]C(=O)CC1=CCC(=O)O1 chebi:58425 ZPEHSARSWGDCEX-UHFFFAOYSA-M MNXM830 5alpha-cholesta-7,24-dien-3beta-ol C27H44O 0 384.6377 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C chebi:16290 PKEPPDGGTSZLBL-SKCNUYALSA-N MNXM831 6-oxohexanoate C6H9O3 -1 129.1344 InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)/p-1 [O-]C(=O)CCCCC=O chebi:18322 PNPPVRALIYXJBW-UHFFFAOYSA-M MNXM832 a primary alcohol CH3OR 0 [H]C([H])(O)[*] chebi:15734 MNXM833 bromide Br -1 79.905 InChI=1S/BrH/h1H/p-1 [Br-] chebi:15858 CPELXLSAUQHCOX-UHFFFAOYSA-M MNXM834 chenodeoxycholoyl-CoA C45H70N7O19P3S -4 1138.061 InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 [H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:62989 IIWDDMINEZBCTG-RUAADODMSA-J MNXM835 cyclohexanone C6H10O 0 98.143 InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 O=C1CCCCC1 chebi:17854 JHIVVAPYMSGYDF-UHFFFAOYSA-N MNXM836 D-mannose 1-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6?/m1/s1 OC[C@H]1OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:35374 HXXFSFRBOHSIMQ-QTVWNMPRSA-L MNXM837 (6Z,9Z,12Z)-octadecatrienoyl-CoA C39H60N7O17P3S -4 1023.919 InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57363 XZQYPTBYQYZGRU-FHDVEODPSA-J MNXM838 inosine, deoxyinosine NA NA NA reactome:500172 NA MNXM839 a ketone COR2 0 [*]C([*])=O chebi:17087 MNXM840 L-2,4-diaminobutanoate C4H11N2O2 1 119.1418 InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+1/t3-/m0/s1 [NH3+]CC[C@H]([NH3+])C([O-])=O chebi:58761 OGNSCSPNOLGXSM-VKHMYHEASA-O MNXM842 naphthalene-1,2-diol C10H8O2 0 160.1693 InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H Oc1ccc2ccccc2c1O chebi:17435 NXPPAOGUKPJVDI-UHFFFAOYSA-N MNXM844 palmitoyl-[acyl-carrier protein] C16H31OSR 0 CCCCCCCCCCCCCCCC(=O)S[*] chebi:5697 MNXM846 (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA C45H66N7O17P3S -4 1102.031 InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:74086 KRIFZIRXAAITHR-KWFBMMABSA-J MNXM848 1-pyrroline-3-hydroxy-5-carboxylate C5H6NO3 -1 128.1066 InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1 OC1CC(N=C1)C([O-])=O chebi:58509 WFOFKRKDDKGRIK-UHFFFAOYSA-M MNXM849 21-hydroxyprogesterone C21H30O3 0 330.4611 InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO chebi:16973 ZESRJSPZRDMNHY-YFWFAHHUSA-N MNXM850 2,5-dihydroxybenzoate C7H5O4 -1 153.1127 InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)/p-1 Oc1ccc(O)c(c1)C([O-])=O chebi:58044 WXTMDXOMEHJXQO-UHFFFAOYSA-M MNXM852 25-hydroxycholesterol C27H46O2 0 402.6529 InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O chebi:42977 INBGSXNNRGWLJU-ZHHJOTBYSA-N MNXM853 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate C29H47O3 -1 443.6822 InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C([O-])=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:58387 UQFZKTIHSICSPG-DSHYQQBWSA-M MNXM854 5-dehydro-4-deoxy-D-glucarate C6H6O7 -2 190.1087 InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1 O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O chebi:42819 QUURPCHWPQNNGL-ZAFYKAAXSA-L MNXM855 5-dehydro-D-fructose C6H10O6 0 178.14 InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2/t5-,6-/m1/s1 OCC(=O)[C@@H](O)[C@H](O)C(=O)CO chebi:17011 AWQIYVPBMVSGCL-PHDIDXHHSA-N MNXM856 adenosylcob(III)inamide phosphate C58H83CoN16O14P -1 1318.2859 InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])([O-])=O chebi:58502 MQCMBMUJJHSGIF-QMUWONGRSA-K MNXM857 ADP-L-glycero-beta-D-manno-heptose C17H25N5O16P2 -2 617.3529 InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1 [H][C@@]1(O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO chebi:61506 KMSFWBYFWSKGGR-DTBZDYEHSA-L MNXM858 (E)-coniferyl aldehyde C10H10O3 0 178.1846 InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ COc1cc(\C=C\C=O)ccc1O chebi:16547 DKZBBWMURDFHNE-NSCUHMNNSA-N MNXM859 corticosterone C21H30O4 0 346.4605 InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C)C(=O)CO chebi:16827 OMFXVFTZEKFJBZ-HJTSIMOOSA-N MNXM861 e(-) -1 [*-] chebi:10545 MNXM863 sirohydrochlorin C42H38N4O16 -8 854.7727 InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-8/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O chebi:58351 KWIZRXMMFRBUML-AHGFGAHVSA-F MNXM865 UDP-L-arabinose C14H20N2O16P2 -2 534.261 InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1 O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC2OC[C@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O chebi:17983 DQQDLYVHOTZLOR-OKQNPRBNSA-L MNXM866 (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate C11H12NO6P -2 285.1909 InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/p-2/t10-,11+/m1/s1 O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]c2ccccc12 chebi:58866 NQEQTYPJSIEPHW-MNOVXSKESA-L MNXM867 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-al C27H46O4 0 NA bigg:CE4872 NA MNXM868 (2Z,6E)-farnesyl diphosphate C15H25O7P2 -3 379.304 InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11- CC(C)=CCC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O chebi:162247 VWFJDQUYCIWHTN-PVMFERMNSA-K MNXM870 11-cis-retinol C20H30O 0 286.4516 InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6-,12-11+,16-8+,17-13+ C\C(=C/CO)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C chebi:16302 FPIPGXGPPPQFEQ-IOUUIBBYSA-N MNXM871 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycero-3'-phosphate) C8H11O13P2R2 -3 O[C@@H](COP([O-])([O-])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O chebi:60110 MNXM872 3-hydroxypropanoate C3H5O3 -1 89.0705 InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1 OCCC([O-])=O chebi:16510 ALRHLSYJTWAHJZ-UHFFFAOYSA-M MNXM873 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA C48H74N7O21P3S -4 1210.124 InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 [H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C chebi:58507 AWLXQJGPNLCTLM-YFXOTMPNSA-J MNXM874 4-amino-5-hydroxymethyl-2-methylpyrimidine C6H9N3O 0 139.1552 InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9) Cc1ncc(CO)c(N)n1 chebi:16892 VUTBELPREDJDDH-UHFFFAOYSA-N MNXM875 5beta-cholestane-3alpha,7alpha-diol C27H48O2 0 404.6688 InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:28047 APYVEUGLZHAHDJ-TVRYRFOISA-N MNXM877 adenosylcob(III)yrate C55H76CoN15O11 0 1182.219 InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 CC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC(N)=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC(N)=O)C6(C)C)[Co--]345C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O chebi:58504 AXZSUSWNAXMBBB-NQYRMHKHSA-L MNXM878 alpha-D-galactosyl-(1->3)-1D-myo-inositol C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1 OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O chebi:17505 VCWMRQDBPZKXKG-DXNLKLAMSA-N MNXM879 apigenin C15H9O5 -1 269.2295 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H/p-1 Oc1ccc(cc1)-c1cc(=O)c2c(O)cc([O-])cc2o1 chebi:58470 KZNIFHPLKGYRTM-UHFFFAOYSA-M MNXM880 (E)-coniferol C10H12O3 0 180.2005 InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+ COc1cc(\C=C\CO)ccc1O chebi:17745 JMFRWRFFLBVWSI-NSCUHMNNSA-N MNXM881 alpha-D-ribose 1,5-bisphosphate C5H8O11P2 -4 306.0601 InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4-,5-/m1/s1 O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O chebi:68688 AAAFZMYJJHWUPN-TXICZTDVSA-J MNXM883 enterobactin C30H26N3O15 -1 668.5391 InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/p-1/t16-,17-,18-/m0/s1 Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc(O)c2[O-])NC(=O)c2cccc(O)c2O)c1O chebi:77805 SERBHKJMVBATSJ-BZSNNMDCSA-M MNXM885 leukotriene D4 C25H39N2O6S -1 495.653 InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-1/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C(=O)NCC([O-])=O)[C@@H](O)CCCC([O-])=O chebi:63166 YEESKJGWJFYOOK-IJHYULJSSA-M MNXM886 lithocholate C24H39O3 -1 375.5652 InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O chebi:29744 SMEROWZSTRWXGI-HVATVPOCSA-M MNXM887 1-O-alkylglycerone 3-phosphate C3H4O6PR -2 [O-]P([O-])(=O)OCC(=O)CO[*] chebi:73315 MNXM888 2,5-dihydroxypyridine C5H5NO2 0 111.0987 InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8) Oc1ccc(O)nc1 chebi:16364 CHGPEDOMXOLANF-UHFFFAOYSA-N MNXM889 toluene C7H8 0 92.1384 InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 Cc1ccccc1 chebi:17578 YXFVVABEGXRONW-UHFFFAOYSA-N MNXM890 trans-caffeate C9H7O4 -1 179.15 InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+ Oc1ccc(\C=C\C([O-])=O)cc1O chebi:57770 QAIPRVGONGVQAS-DUXPYHPUSA-M MNXM891 (2R,3S)-3-isopropylmalate C7H10O5 -2 174.1524 InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-,5+/m0/s1 CC(C)[C@@H]([C@@H](O)C([O-])=O)C([O-])=O chebi:35121 RNQHMTFBUSSBJQ-CRCLSJGQSA-L MNXM892 2,3-bisphospho-D-glycerate C3H3O10P2 -5 261.0002 InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5/t2-/m1/s1 [O-]C(=O)[C@@H](COP([O-])([O-])=O)OP([O-])([O-])=O chebi:58248 XOHUEYCVLUUEJJ-UWTATZPHSA-I MNXM893 a 2,3-dehydroacyl-CoA C24H33N7O17P3SR -4 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C[*] chebi:60015 MNXM894 4-hydroxy-2-oxoglutarate C5H4O6 -2 160.0828 InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2 OC(CC(=O)C([O-])=O)C([O-])=O chebi:17742 WXSKVKPSMAHCSG-UHFFFAOYSA-L MNXM895 BCAAs NA NA NA reactome:508181 NA MNXM897 alanine, serine, threonine, or cysteine NA NA NA reactome:352355 NA MNXM898 cortisone C21H28O5 0 360.444 InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:16962 MFYSYFVPBJMHGN-ZPOLXVRWSA-N MNXM899 dTDP-beta-L-rhamnose C16H24N2O15P2 -2 546.3148 InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1 C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O chebi:57510 ZOSQFDVXNQFKBY-CGAXJHMRSA-L MNXM900 hexadecenoate C16H29O2 -1 253 NA seed:cpd15237 MNXM901 L-ribulose 5-phosphate C5H9O8P -2 228.095 InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m0/s1 OCC(=O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O chebi:58226 FNZLKVNUWIIPSJ-CRCLSJGQSA-L MNXM902 maleamate C4H4NO3 -1 114.08 InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-1/b2-1- NC(=O)\C=C/C([O-])=O chebi:16146 FSQQTNAZHBEJLS-UPHRSURJSA-M MNXM903 phytyl diphosphate C20H39O7P2 -3 453.4686 InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+/t18-,19-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O chebi:75434 ITPLBNCCPZSWEU-PYDDKJGSSA-K MNXM904 prostaglandin D2 C20H31O5 -1 351.4577 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O chebi:57406 BHMBVRSPMRCCGG-OUTUXVNYSA-M MNXM905 theobromine C7H8N4O2 0 180.164 InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) Cn1cnc2n(C)c(=O)[nH]c(=O)c12 chebi:28946 YAPQBXQYLJRXSA-UHFFFAOYSA-N MNXM906 Ubiquitin NA seed:cpd11689 MNXM909 (R)-lactaldehyde C3H6O2 0 74.0785 InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1 [H]C(=O)[C@@H](C)O chebi:17167 BSABBBMNWQWLLU-GSVOUGTGSA-N MNXM910 a 1,2-diacyl-3-O-(beta-D-galactosyl)-sn-glycerol C11H16O10R2 0 OC[C@H]1O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O chebi:17615 MNXM911 Delta(1)-piperideine-2-carboxylate C6H9NO2 0 127.1412 InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9) [O-]C(=O)C1=[NH+]CCCC1 chebi:77631 GEJXSVNGWOSZPC-UHFFFAOYSA-N MNXM913 4,4-dimethyl-5alpha-cholesta-8,24-dien-3beta-ol C29H48O 0 412.6908 InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C chebi:18364 CHGIKSSZNBCNDW-QGBOJXOESA-N MNXM914 4-hydroxysphinganine C18H40NO3 1 318.5146 InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/p+1/t16-,17+,18-/m0/s1 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO chebi:64124 AERBNCYCJBRYDG-KSZLIROESA-O MNXM915 5-formimidoyltetrahydrofolate C20H22N8O6 -2 470.4398 InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/p-2/t12-,13-/m0/s1 [H]C(=N)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12 chebi:57456 YCWUVLPMLLBDCU-STQMWFEESA-L MNXM916 6-amino-2-oxohexanoate C6H11NO3 0 145.1564 InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10) [NH3+]CCCCC(=O)C([O-])=O chebi:58183 GWENQMVPLJAMAE-UHFFFAOYSA-N MNXM917 acyl-[acyl-carrier protein] chebi:16018 MNXM918 all-trans-retinyl hexadecanoate C36H60O2 0 524.8604 InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+ CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C chebi:17616 VYGQUTWHTHXGQB-FFHKNEKCSA-N MNXM919 alpha-D-mannopyranose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:28729 WQZGKKKJIJFFOK-PQMKYFCFSA-N MNXM920 cis-homoaconitate C7H5O6 -3 185.1126 InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3- [O-]C(=O)CC\C(=C\C([O-])=O)C([O-])=O chebi:58174 BJYPZFUWWJSAKC-ARJAWSKDSA-K MNXM921 coenzyme B C11H19NO7PS -3 340.311 InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/p-3/t8-,10+/m1/s1 C[C@@H](OP([O-])([O-])=O)[C@H](NC(=O)CCCCCCS)C([O-])=O chebi:58596 JBJSVEVEEGOEBZ-SCZZXKLOSA-K MNXM922 ergosterol C28H44O 0 396.6484 InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C chebi:16933 DNVPQKQSNYMLRS-APGDWVJJSA-N MNXM923 erythro-4-hydroxy-L-glutamate C5H8NO5 -1 162.1213 InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3+/m0/s1 [NH3+][C@@H](C[C@@H](O)C([O-])=O)C([O-])=O chebi:6331 HBDWQSHEVMSFGY-STHAYSLISA-M MNXM924 ethylamine C2H8N 1 46.0911 InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1 CC[NH3+] chebi:566789 QUSNBJAOOMFDIB-UHFFFAOYSA-O MNXM925 holo-[acyl-carrier protein] HSR 0 S[*] chebi:18359 MNXM927 L-cystine C6H12N2O4S2 0 240.3 InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 [NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=O chebi:35491 LEVWYRKDKASIDU-IMJSIDKUSA-N MNXM928 L-gulono-1,4-lactone C6H10O6 0 178.14 InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1 [H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)CO chebi:17587 SXZYCXMUPBBULW-SKNVOMKLSA-N MNXM929 1D-myo-inositol 1,3,4,6-tetrakisphosphate C6H8O18P4 -8 492.0164 InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4+,5-,6+ O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O chebi:57660 ZAWIXNGTTZTBKV-JMVOWJSSSA-F MNXM931 3,7,11,15-tetramethylhexadecanoyl-CoA C41H70N7O17P3S -4 1058.02 InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/t27?,28?,29?,30-,34-,35-,36+,40-/m1/s1 CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57391 NRJQGHHZMSOUEN-ZJGVPSKGSA-J MNXM932 UDP-N-acetyl-D-mannosamine C17H25N3O17P2 -2 605.3389 InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10+,11-,12-,13-,14-,15-,16?/m1/s1 CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O chebi:16287 LFTYTUAZOPRMMI-GURWZFJLSA-L MNXM933 (S)-methylmalonate semialdehyde C4H5O3 -1 101.0812 InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m0/s1 C[C@@H](C=O)C([O-])=O chebi:62413 VOKUMXABRRXHAR-VKHMYHEASA-M MNXM934 (S)-N-methylcoclaurine C18H22NO3 1 300.3716 InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m0/s1 COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O chebi:57993 BOKVLBSSPUTWLV-INIZCTEOSA-O MNXM935 2'-deoxyinosine C10H12N4O4 0 252.2267 InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc[nH]c2=O chebi:28997 VGONTNSXDCQUGY-RRKCRQDMSA-N MNXM936 2,5-didehydro-D-gluconate C6H7O7 -1 191.1161 InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m1/s1 OCC(=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O chebi:11449 RXMWXENJQAINCC-DMTCNVIQSA-M MNXM937 6-hydroxymethyl-7,8-dihydropterin C7H9N5O2 0 195.1787 InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14) Nc1nc2NCC(CO)=Nc2c(=O)[nH]1 chebi:44841 CQQNNQTXUGLUEV-UHFFFAOYSA-N MNXM938 2-hydroxyphytanoyl-CoA C41H70N7O18P3S -4 1074.019 InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1 CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57334 WNVFJMYPVBOLKV-YLNUKALLSA-J MNXM940 4-(trimethylamino)butanal C7H16NO 1 130.2075 InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1 [H]C(=O)CCC[N+](C)(C)C chebi:18020 OITBLCDWXSXNCN-UHFFFAOYSA-N MNXM941 cholesta-5,7,24-trien-3beta-ol C27H42O 0 382.6218 InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9-10,19,21,23-25,28H,6,8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C chebi:27910 RUSSPKPUXDSHNC-DDPQNLDTSA-N MNXM942 7alpha,12alpha-dihydroxycholest-4-en-3-one C27H44O3 0 416.6365 InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C chebi:28477 UQPYXHJTHPHOMM-NIBOIBLTSA-N MNXM943 cadaverine C5H16N2 2 104.1928 InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2 [NH3+]CCCCC[NH3+] chebi:58384 VHRGRCVQAFMJIZ-UHFFFAOYSA-P MNXM945 diiodine I2 0 253.80894 InChI=1S/I2/c1-2 II chebi:17606 PNDPGZBMCMUPRI-UHFFFAOYSA-N MNXM946 alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid A C110H196N2O39P2 -6 2232.6741 InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-6/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O chebi:58540 DIXUKJUHGLIZGU-OIPVZEHTSA-H MNXM947 (2E)-2-methylpropenoyl-CoA C25H36N7O17P3S -4 831.579 InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19+,23-/m1/s1 CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:62500 NPALUEYCDZWBOV-NDZSKPAWSA-J MNXM948 NAD(P)H chebi:13392 MNXM949 neurosporene C40H58 0 538.8885 InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C chebi:16833 ATCICVFRSJQYDV-XILUKMICSA-N MNXM950 Hexadecenoate (n-C16:1) C16H29O2 -1 NA bigg:hdcea NA MNXM951 pimeloyl-CoA C28H41N7O19P3S -5 904.65 InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t16-,21-,22-,23+,27-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC([O-])=O chebi:57360 LYCRXMTYUZDUGA-UYRKPTJQSA-I MNXM952 S-formylglutathionate(1-) C11H16N3O7S -1 334.326 InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC([O-])=O)C([O-])=O chebi:57688 FHXAGOICBFGEBF-BQBZGAKWSA-M MNXM953 sinapoyl-CoA C32H42N7O20P3S -4 969.699 InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-4/b6-5+/t20-,25-,26-,27+,31-/m1/s1 COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)cc(OC)c1O chebi:57393 RBFUWESMWRUGFY-GSNIOFLCSA-J MNXM954 (2E)-octadecenoyl-CoA C39H64N7O17P3S -4 1027.951 InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b19-18+/t28-,32-,33-,34+,38-/m1/s1 CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:71412 NBCCUIHOHUKBMK-ZDDAFBBHSA-J MNXM955 UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate C28H39N5O23P2 -4 875.5787 InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-4/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1 C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C([O-])=O chebi:83900 OJZCATPXPWFLHF-HPUCEMLMSA-J MNXM956 (4R)-limonene C10H16 0 136.234 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1 [H][C@]1(CCC(C)=CC1)C(C)=C chebi:15382 XMGQYMWWDOXHJM-JTQLQIEISA-N MNXM957 1-pyrroline-2-carboxylate C5H7NO2 0 113.1146 InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8) [O-]C(=O)C1=[NH+]CCC1 chebi:39785 RHTAIKJZSXNELN-UHFFFAOYSA-N MNXM958 2,3-diketogulonate C6H7O7 -1 191.1161 InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1/t2-,3+/m0/s1 OC[C@H](O)[C@@H](O)C(=O)C(=O)C([O-])=O chebi:57441 GJQWCDSAOUMKSE-STHAYSLISA-M MNXM959 2-dehydropantoate C6H9O4 -1 145.1338 InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1 CC(C)(CO)C(=O)C([O-])=O chebi:11561 PKVVTUWHANFMQC-UHFFFAOYSA-M MNXM960 4-methyl-5-(2-phosphonooxyethyl)-thiazole C6H8NO4PS -2 221.172 InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/p-2 Cc1ncsc1CCOP([O-])([O-])=O chebi:58296 OCYMERZCMYJQQO-UHFFFAOYSA-L MNXM961 4-methylcatechol C7H8O2 0 124.1372 InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 Cc1ccc(O)c(O)c1 chebi:17254 ZBCATMYQYDCTIZ-UHFFFAOYSA-N MNXM962 5-(2-hydroxyethyl)-4-methylthiazole C6H9NOS 0 143.207 InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 Cc1ncsc1CCO chebi:17957 BKAWJIRCKVUVED-UHFFFAOYSA-N MNXM963 5-dehydro-D-gluconate C6H9O7 -1 193.132 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m1/s1 OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O chebi:58143 IZSRJDGCGRAUAR-MROZADKFSA-M MNXM964 5-oxoproline C5H6NO3 -1 128.1066 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1 [O-]C(=O)C1CCC(=O)N1 chebi:16010 ODHCTXKNWHHXJC-UHFFFAOYSA-M MNXM965 Dihydropteroate C14H14N6O3 0 314.2994 InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21) [O-]C(=O)c1ccc(NCC2=Nc3c([O-])[nH+]c(=[NH2+])[nH]c3NC2)cc1 seed:cpd00683 WBFYVDCHGVNRBH-UHFFFAOYSA-N MNXM966 7alpha,26-dihydroxycholesterol C27H46O3 0 418.6523 InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO chebi:18431 RXMHNAKZMGJANZ-DTTSCKGMSA-N MNXM968 all-trans-nonaprenyl diphosphate C45H73O7P2 -3 788.0061 InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O chebi:58391 IVLBHBFTRNVIAP-MEGGAXOGSA-K MNXM969 alpha-D-glucosamine 1-phosphate C6H13NO8P -1 258.1436 InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6-/m1/s1 [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O chebi:58516 YMJBYRVFGYXULK-QZABAPFNSA-M MNXM970 arsenate AsHO4 -2 139.9282 InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2 O[As]([O-])([O-])=O chebi:48597 DJHGAFSJWGLOIV-UHFFFAOYSA-L MNXM971 beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group C23H36O20R -1 OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](-*)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O chebi:63505 MNXM972 N-acylsphing-4-enine 1-phosphate C19H35NO6PR -2 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O chebi:57674 MNXM973 cholest-4-en-3-one C27H44O 0 384.6377 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:16175 NYOXRYYXRWJDKP-GYKMGIIDSA-N MNXM974 D-aspartate C4H6NO4 -1 132.0953 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1 [NH3+][C@H](CC([O-])=O)C([O-])=O chebi:29990 CKLJMWTZIZZHCS-UWTATZPHSA-M MNXM975 D-lysine C6H15N2O2 1 147.195 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1 [NH3+]CCCC[C@@H]([NH3+])C([O-])=O chebi:32557 KDXKERNSBIXSRK-RXMQYKEDSA-O MNXM976 D-proline C5H9NO2 0 115.1305 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 [O-]C(=O)[C@H]1CCC[NH2+]1 chebi:57726 ONIBWKKTOPOVIA-SCSAIBSYSA-N MNXM977 ethylene C2H4 0 28.0532 InChI=1S/C2H4/c1-2/h1-2H2 C=C chebi:18153 VGGSQFUCUMXWEO-UHFFFAOYSA-N MNXM978 an N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11')-N-acylsphing-4-enine C45H79N2O23R 0 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O chebi:18259 MNXM979 octanoyl-[acyl-carrier protein] C8H15OSR 0 CCCCCCCC(=O)S[*] chebi:7725 MNXM981 (E)-glutaconyl-CoA C26H35N7O19P3S -5 874.581 InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b5-3+/t14-,19-,20-,21+,25-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC([O-])=O chebi:57353 URTLOTISFJPPOU-DEGQQWIJSA-I MNXM982 vanillate C8H7O4 -1 167.1393 InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1 COc1cc(ccc1O)C([O-])=O chebi:16632 WKOLLVMJNQIZCI-UHFFFAOYSA-M MNXM983 2,3-trans-dihydroquercetin C15H12O7 0 304.2516 InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 chebi:17948 CXQWRCVTCMQVQX-LSDHHAIUSA-N MNXM984 (1R,2S)-homoisocitrate C7H7O7 -3 203.1279 InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/t3-,5+/m0/s1 O[C@H]([C@H](CCC([O-])=O)C([O-])=O)C([O-])=O chebi:15404 OEJZZCGRGVFWHK-WVZVXSGGSA-K MNXM985 (2S)-2-isopropylmalate C7H10O5 -2 174.1524 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/t7-/m0/s1 CC(C)[C@@](O)(CC([O-])=O)C([O-])=O chebi:1178 BITYXLXUCSKTJS-ZETCQYMHSA-L MNXM986 (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA C43H66N7O17P3S -4 1078.009 InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:73856 LVXQCHCSSLFKLO-KPOVBLHLSA-J MNXM987 (E)-cinnamoyl-CoA C30H38N7O17P3S -4 893.648 InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/b9-8+/t19-,23-,24-,25+,29-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\c1ccccc1 chebi:57252 JVNVHNHITFVWIX-KZKUDURGSA-J MNXM988 (2R)-hydroxy-3-(4-hydroxyphenyl)-propanoate C9H9O4 -1 181.1659 InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1/t8-/m1/s1 O[C@H](Cc1ccc(O)cc1)C([O-])=O chebi:10980 JVGVDSSUAVXRDY-MRVPVSSYSA-M MNXM989 3-deoxy-D-manno-octulosonate C8H13O8 -1 237.1846 InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/p-1/t3-,5-,6-,7-/m1/s1 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O chebi:16064 KYQCXUMVJGMDNG-SHUUEZRQSA-M MNXM990 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine C9H21N2O3 1 205.2741 InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1 C[N+](C)(C)CCCC(O)[C@H]([NH3+])C([O-])=O chebi:57515 ZRJHLGYVUCPZNH-MQWKRIRWSA-O MNXM991 3beta-sulfooxy-androst-5-en-17-one C19H27O5S -1 367.48 InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS([O-])(=O)=O chebi:57905 CZWCKYRVOZZJNM-USOAJAOKSA-M MNXM992 4-methylpentanal C6H12O 0 100.1589 InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 CC(C)CCC=O chebi:17998 JGEGJYXHCFUMJF-UHFFFAOYSA-N MNXM993 7,8-dihydromonapterin C9H13N5O4 0 255.2306 InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6-/m0/s1 Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)CO chebi:71175 YQIFAMYNGGOTFB-NJGYIYPDSA-N MNXM994 (9Z,12Z,15Z)-octadecatrienoyl-CoA C39H60N7O17P3S -4 1023.919 InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:74034 OMKFKBGZHNJNEX-PQBHNYBOSA-J MNXM995 3alpha-hydroxy-5alpha-androstan-17-one C19H30O2 0 290.4403 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C chebi:16032 QGXBDMJGAMFCBF-HLUDHZFRSA-N MNXM996 fluoride F -1 18.99895 InChI=1S/FH/h1H/p-1 [F-] chebi:17051 KRHYYFGTRYWZRS-UHFFFAOYSA-M MNXM997 palmitoleoyl-[acyl-carrier protein] C16H29OSR 0 CCCCCC\C=C/CCCCCCCC(=O)S* chebi:76518 MNXM998 lipoylprotein chebi:15804 MNXM999 N-acetyl-D-glucosaminylphosphatidylinositol chebi:15935 MNXM1001 prostaglandin F2alpha C20H33O5 -1 353.4736 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O chebi:57404 PXGPLTODNUVGFL-YNNPMVKQSA-M MNXM1002 sepiapterin C9H11N5O3 0 237.2153 InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17) CC(O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O chebi:16095 VPVOXUSPXFPWBN-UHFFFAOYSA-N MNXM1003 oligoglycosylglucose chebi:17462 MNXM1004 sucrose 6(F)-phosphate C12H21O14P -2 420.2616 InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:57723 PJTTXANTBQDXME-UGDNZRGBSA-L MNXM1005 2-cis-(+)-abscisate C15H19O4 -1 263.3095 InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m1/s1 C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C([O-])=O chebi:37569 JLIDBLDQVAYHNE-YKALOCIXSA-M MNXM1006 (2S,5R)-menthone C10H18O 0 154.2493 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 CC(C)[C@@H]1CC[C@@H](C)CC1=O chebi:15410 NFLGAXVYCFJBMK-BDAKNGLRSA-N MNXM1007 (d)CDP, UDP NA NA NA reactome:500006 NA MNXM1008 (d)CMP, UMP NA NA NA reactome:500009 NA MNXM1011 (Z)-(4-hydroxyphenyl)acetaldehyde oxime C8H9NO2 0 151.1626 InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6- [H]\C(Cc1ccc(O)cc1)=N\O chebi:15667 TVXJJNJGTDWFLD-TWGQIWQCSA-N MNXM1012 1 2 Diacylglycerol (yeast specific) C3540H6644O500 0 NA bigg:12dgr_SC NA MNXM1013 3,3',5-triiodo-L-thyronine C15H12I3NO4 0 650.9735 InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 [NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O chebi:533015 AUYYCJSJGJYCDS-LBPRGKRZSA-N MNXM1014 3-cyano-L-alanine C4H6N2O2 0 114.1026 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 [NH3+][C@@H](CC#N)C([O-])=O chebi:77860 BXRLWGXPSRYJDZ-VKHMYHEASA-N MNXM1015 3-ureidoisobutyrate C5H9N2O3 -1 145.1371 InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/p-1 CC(CNC(N)=O)C([O-])=O chebi:74414 PHENTZNALBMCQD-UHFFFAOYSA-M MNXM1017 butanal C4H8O 0 72.1057 InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 [H]C(=O)CCC chebi:15743 ZTQSAGDEMFDKMZ-UHFFFAOYSA-N MNXM1018 D-arabinitol C5H12O5 0 152.1458 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1 OC[C@@H](O)C(O)[C@H](O)CO chebi:18333 HEBKCHPVOIAQTA-QWWZWVQMSA-N MNXM1019 D-mannose 6-phosphate chebi:17369 MNXM1020 dethiobiotin C10H17N2O3 -1 213.2541 InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/p-1 CC1NC(=O)NC1CCCCCC([O-])=O chebi:57861 AUTOLBMXDDTRRT-UHFFFAOYSA-M MNXM1021 glutarate C5H6O4 -2 130.0998 InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-2 [O-]C(=O)CCCC([O-])=O chebi:30921 JFCQEDHGNNZCLN-UHFFFAOYSA-L MNXM1022 hydrogenobyrinate a,c-diamide C45H60N6O12 -2 876.992 InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-2/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 C\C1=C2\N[C@@](C)([C@@H]3[NH+]=C(\C(C)=C4/[NH+]=C(/C=C5\[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC(N)=O)[C@@H]2CCC([O-])=O chebi:77874 JJMDOVLPFPOLFZ-IPUCCYEASA-L MNXM1023 L-alanyl-gamma-D-glutamyl-meso-diaminopimelate C15H25N4O8 -1 389.3815 InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-1/t7-,8-,9+,10+/m0/s1 C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O chebi:61401 FMNCPUGORYYCEM-AXTSPUMRSA-M MNXM1024 (R)-lipoamide C8H15NOS2 0 205.341 InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/t7-/m1/s1 NC(=O)CCCC[C@@H]1CCSS1 chebi:83094 FCCDDURTIIUXBY-SSDOTTSWSA-N MNXM1025 liquiritigenin C15H12O4 0 256.2534 InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1 Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1 chebi:28777 FURUXTVZLHCCNA-AWEZNQCLSA-N MNXM1026 molybdate MoO4 -2 159.94 InChI=1S/Mo.4O/q;;;2*-1 [O-][Mo]([O-])(=O)=O chebi:36264 MEFBJEMVZONFCJ-UHFFFAOYSA-N MNXM1027 morphine C17H20NO3 1 286.3451 InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1 [H][C@]12C=C[C@H](O)[C@@H]3Oc4c5c(C[C@H]1[NH+](C)CC[C@@]235)ccc4O chebi:58097 BQJCRHHNABKAKU-KBQPJGBKSA-O MNXM1028 O-acetyl-(R)-carnitine C9H17NO4 0 203.2356 InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C chebi:57589 RDHQFKQIGNGIED-MRVPVSSYSA-N MNXM1029 (R)-1-aminopropan-2-ol C3H10NO 1 76.1171 InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1 C[C@@H](O)C[NH3+] chebi:42677 HXKKHQJGJAFBHI-GSVOUGTGSA-O MNXM1030 (2R,3S)-2-methylcitrate(3-) C7H7O7 -3 203.1279 InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1 C[C@H](C([O-])=O)[C@](O)(CC([O-])=O)C([O-])=O chebi:10860 YNOXCRMFGMSKIJ-WVBDSBKLSA-K MNXM1031 (2R,3S)-tartrate C4H4O6 -2 148.0721 InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2+ O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O chebi:30928 FEWJPZIEWOKRBE-XIXRPRMCSA-L MNXM1033 2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glycerate C9H14O12P -3 345.1757 InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7-,9-/m1/s1 OC[C@H]1O[C@H](O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:62600 RJDBNSZFZDWPFL-CECBSOHTSA-K MNXM1034 3-hydroxy-2-methylpropanoyl-CoA C25H38N7O18P3S -4 849.594 InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13?,14-,17-,18-,19+,23-/m1/s1 CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57340 WWEOGFZEFHPUAM-MIZDRFBCSA-J MNXM1035 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde C29H48O2 0 428.6902 InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@](C)(C=O)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:16286 HCOOTBJPHHNRCV-AQTSNUJDSA-N MNXM1036 4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol C29H46O 0 410.6749 InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 [H][C@@]1(CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C chebi:17813 LFQXEZVYNCBVDO-PBJLWWPKSA-N MNXM1037 5-guanidino-2-oxopentanoate C6H11N3O3 0 173.1698 InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9) NC(=[NH2+])NCCCC(=O)C([O-])=O chebi:58489 ARBHXJXXVVHMET-UHFFFAOYSA-N MNXM1039 all-trans-zeta-carotene C40H60 0 540.9044 InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:28068 BIWLELKAFXRPDE-WTXAYMOSSA-N MNXM1041 beta-D-GlcpA-(1->3)-D-GlcpNAc C14H22NO12 -1 396.3245 InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/p-1/t4-,5-,6-,7+,8+,9-,10-,11+,13?,14-/m1/s1 CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O chebi:64024 LJORHONFMDUUHP-ASXIHULMSA-M MNXM1042 calcitriol C27H44O3 0 416.6365 InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O chebi:17823 GMRQFYUYWCNGIN-NKMMMXOESA-N MNXM1043 decanoate C10H19O2 -1 171.2572 InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1 CCCCCCCCCC([O-])=O chebi:27689 GHVNFZFCNZKVNT-UHFFFAOYSA-M MNXM1044 D-glucurono-6,2-lactone C6H8O6 0 176.1241 InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H/t2-,3-,4+,5+/m1/s1 [H]C(=O)[C@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:17039 JBQGSJDKHSBLDG-MBMOQRBOSA-N MNXM1045 D-mannonate C6H11O7 -1 195.1479 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O chebi:17767 RGHNJXZEOKUKBD-MBMOQRBOSA-M MNXM1046 diacetylchitobiosyldiphosphodolichol chebi:18341 MNXM1047 3,8-divinyl chlorophyllide a C35H30MgN4O5 -2 610.943 InChI=1S/C35H33N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/t17-,21-;/m0./s1 COC(=O)[C-]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC([O-])=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61 chebi:83349 UNSKJTNUDHVNJT-PVMVIUQGSA-K MNXM1048 gamma-carotene C40H56 0 536.8726 InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C chebi:27740 HRQKOYFGHJYEFS-BXOLYSJBSA-N MNXM1049 indolin-2-one C8H7NO 0 133.1473 InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10) O=C1Cc2ccccc2N1 chebi:31697 JYGFTBXVXVMTGB-UHFFFAOYSA-N MNXM1050 methanofuranate(4-) C34H40N4O15 -4 744.7014 InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-4/t23-,24+,25-,26-/m0/s1 [NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 chebi:58151 CKRUWFDORAQSRC-QYOOZWMWSA-J MNXM1051 S-(hydroxymethyl)glutathione C11H18N3O7S -1 336.342 InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC([O-])=O)C([O-])=O chebi:58758 PIUSLWSYOYFRFR-BQBZGAKWSA-M MNXM1052 testololactone C19H26O3 0 302.4079 InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H] chebi:18084 CNIXJDVUMXTEKX-DZBHQSCQSA-N MNXM1053 vitamin K epoxide C31H46O3 0 466.6951 InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+ CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC12OC1(C)C(=O)c1ccccc1C2=O chebi:28371 KUTXFBIHPWIDJQ-LKUDQCMESA-N MNXM1054 4-carboxy-2-hydroxy-cis,cis-muconate C7H3O7 -3 199.0962 InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+,4-1+ O\C(=C\C(=C/C([O-])=O)\C([O-])=O)C([O-])=O chebi:58142 QWLUKZXOQAQUFQ-DXLKSGPOSA-K MNXM1055 (24S)-hydroxycholesterol C27H46O2 0 402.6529 InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C chebi:34310 IOWMKBFJCNLRTC-XWXSNNQWSA-N MNXM1056 (2R)-homocitrate C7H7O7 -3 203.1279 InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/t7-/m1/s1 O[C@](CCC([O-])=O)(CC([O-])=O)C([O-])=O chebi:58884 XKJVEVRQMLKSMO-SSDOTTSWSA-K MNXM1057 (5-hydroxyindol-3-yl)acetaldehyde C10H9NO2 0 175.184 InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2 Oc1ccc2[nH]cc(CC=O)c2c1 chebi:50157 OBFAPCIUSYHFIE-UHFFFAOYSA-N MNXM1058 (3R)-hydroxybutanoyl-CoA C25H38N7O18P3S -4 849.594 InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14-,18-,19-,20+,24-/m1/s1 C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57315 QHHKKMYHDBRONY-WZZMXTMRSA-J MNXM1059 (S)-reticuline C19H24NO4 1 330.3976 InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m0/s1 COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O chebi:57873 BHLYRWXGMIUIHG-HNNXBMFYSA-O MNXM1060 1,5-anhydro-D-fructose C6H10O5 0 162.1406 InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2/t4-,5-,6-/m1/s1 OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O chebi:16715 OCLOLUFOLJIQDC-HSUXUTPPSA-N MNXM1061 1-hexadecanoylglycerone 3-phosphate C19H35O7P -2 406.4519 InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)/p-2 CCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O chebi:58303 MLWXSIMRTQAWHY-UHFFFAOYSA-L MNXM1062 2-acetamido-5-oxopentanoate C7H10NO4 -1 172.1591 InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/t6-/m0/s1 CC(=O)N[C@@H](CCC=O)C([O-])=O chebi:29123 BCPSFKBPHHBDAI-LURJTMIESA-M MNXM1063 2-deoxy-D-ribose 1-phosphate C5H9O7P -2 212.0956 InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5?/m0/s1 OC[C@H]1OC(C[C@@H]1O)OP([O-])([O-])=O chebi:58576 KBDKAJNTYKVSEK-PYHARJCCSA-L MNXM1064 3-methylcatechol C7H8O2 0 124.1372 InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 Cc1cccc(O)c1O chebi:18404 PGSWEKYNAOWQDF-UHFFFAOYSA-N MNXM1065 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol C29H50O2 0 430.7061 InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@@](C)(CO)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:15717 DWEXIFLNCXYYAA-QQHSWTODSA-N MNXM1066 5alpha-pregnane-3,20-dione C21H32O2 0 316.4776 InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1 [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C chebi:28952 XMRPGKVKISIQBV-BJMCWZGWSA-N MNXM1067 all-trans-hexaprenyl diphosphate C30H49O7P2 -3 583.655 InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19+,29-21+,30-23+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O chebi:58179 NGFSMHKFTZROKJ-MMSZMYIBSA-K MNXM1068 alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-2-alpha-D-GlcNAc(PP-Dol) (C5H8)nC54H94N2O32P2 0 chebi:53742 MNXM1069 alpha-D-Man-(1->6)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) (C5H8)nC48H84N2O27P2 0 chebi:59085 MNXM1070 alpha-Gal-(1->3)-alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol) (C5H8)nC102H174N2O72P2 0 chebi:59081 MNXM1072 alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol) (C5H8)nC90H154N2O62P2 0 chebi:59093 MNXM1073 alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol) (C5H8)nC78H134N2O52P2 0 chebi:59088 MNXM1074 alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->6)-[alpha-Man-(1->2)-alpha-Man-(1->3)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol) (C5H8)nC84H144N2O57P2 0 chebi:59091 MNXM1075 proteinogenic amino acid chebi:83813 MNXM1076 aminophospholipid chebi:60971 MNXM1077 beta-amyrin C30H50O 0 426.7174 InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1 [H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C chebi:10352 JFSHUTJDVKUMTJ-QHPUVITPSA-N MNXM1078 beta-D-mannosyl-(1->4)-N,N'-diacetylchitobiosyldiphosphodolichol (C5H8)nC42H72N2O22P2 -2 InChI=1S/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/p-2/b27-15+,28-17+,29-19+/t30?,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+/m1/s1 CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:58472 CMBCFQGXXHOGEH-LSMBNOQWSA-L MNXM1079 carbovir diphosphate C11H12N5O8P2 -3 404.1908 InChI=1S/C11H15N5O8P2/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-23-26(21,22)24-25(18,19)20/h1-2,5-7H,3-4H2,(H,21,22)(H2,18,19,20)(H3,12,14,15,17)/p-3/t6-,7+/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP([O-])(=O)OP([O-])([O-])=O)C=C1 chebi:64172 LBDJPXUIKREEKI-RQJHMYQMSA-K MNXM1080 galactarate C6H8O8 -2 208.124 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3+,4- O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O chebi:16537 DSLZVSRJTYRBFB-DUHBMQHGSA-L MNXM1081 deacetylcephalosporin C C14H18N3O7S -1 372.374 InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/p-1/t7-,9-,12-/m1/s1 [H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O chebi:58366 XWCFYHBHOFBVIV-JWKOBGCHSA-M MNXM1082 dTDP-L-oleandrose C17H26N2O14P2 -2 544.342 InChI=1S/C17H28N2O14P2/c1-8-6-19(17(23)18-16(8)22)13-4-10(20)12(31-13)7-29-34(24,25)33-35(26,27)32-14-5-11(28-3)15(21)9(2)30-14/h6,9-15,20-21H,4-5,7H2,1-3H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t9-,10-,11-,12+,13+,14+,15-/m0/s1 CO[C@H]1C[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O[C@@H](C)[C@@H]1O chebi:29732 KXTSABXLDGUXAE-BNESJGNISA-L MNXM1083 ferricytochrome b5 chebi:18097 MNXM1084 ferrocytochrome b5 chebi:16518 MNXM1085 L-galactono-1,4-lactone C6H10O6 0 178.14 InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m0/s1 [H][C@@]1(OC(=O)[C@@H](O)[C@@H]1O)[C@@H](O)CO chebi:17464 SXZYCXMUPBBULW-NEEWWZBLSA-N MNXM1086 luteolin C15H9O6 -1 285.2289 InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1 Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc([O-])cc2o1 chebi:57545 IQPNAANSBPBGFQ-UHFFFAOYSA-M MNXM1087 N-formylmethanofuran C35H39N4O16 -5 771.7041 InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-5/t24-,25+,26-,27-/m0/s1 [O-]C(=O)CC[C@H]([C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O chebi:57727 RGBIJPWAWLXPOC-XUJYPJAKSA-I MNXM1088 N-carbamoyl-2-oxoglycine C3H3N2O4 -1 131.0675 InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/p-1 NC(=O)NC(=O)C([O-])=O chebi:57824 UWBHMRBRLOJJAA-UHFFFAOYSA-M MNXM1089 P(1),P(4)-bis(5'-adenosyl) tetraphosphate C20H24N10O19P4 -4 832.3574 InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-4/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O chebi:58141 YOAHKNVSNCMZGQ-XPWFQUROSA-J MNXM1090 Replication Fork NA NA NA reactome:169515 NA MNXM1091 streptomycin C21H42N7O12 3 584.5962 InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O chebi:58007 UCSJYZPVAKXKNQ-HZYVHMACSA-Q MNXM1092 UDP-alpha-D-galacturonate C15H19N2O18P2 -3 577.2631 InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1 O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O chebi:57635 HDYANYHVCAPMJV-GXNRKQDOSA-K MNXM1093 (1R,4R)-dihydrocarvone C10H16O 0 152.2334 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 C[C@@H]1CC[C@H](CC1=O)C(C)=C chebi:154 AZOCECCLWFDTAP-RKDXNWHRSA-N MNXM1094 (24R)-7alpha-dihydroxycholesterol C27H46O3 0 418.6523 InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23-,24-,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C chebi:50518 ZNCHPOYZMVVJCK-DIPBILQQSA-N MNXM1095 (R)-3-phenyllactate C9H9O3 -1 165.1665 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m1/s1 O[C@H](Cc1ccccc1)C([O-])=O chebi:11009 VOXXWSYKYCBWHO-MRVPVSSYSA-M MNXM1096 (S)-coclaurine C17H20NO3 1 286.3451 InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1 COc1cc2CC[NH2+][C@@H](Cc3ccc(O)cc3)c2cc1O chebi:57581 LVVKXRQZSRUVPY-HNNXBMFYSA-O MNXM1097 (S)-mandelate C8H7O3 -1 151.1399 InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m0/s1 O[C@H](C([O-])=O)c1ccccc1 chebi:17756 IWYDHOAUDWTVEP-ZETCQYMHSA-M MNXM1098 1-O-galloyl-beta-D-glucose C13H16O10 0 332.2601 InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1 OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:15834 GDVRUDXLQBVIKP-HQHREHCSSA-N MNXM1099 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate C9H16N5O8P -2 353.2269 InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/p-2/t3-,4+,6-/m0/s1 Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c(N)c(=O)[nH]1 chebi:58890 ACIVVGBVOVHFPQ-RPDRRWSUSA-L MNXM1100 2-aminophenol C6H7NO 0 109.1259 InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 Nc1ccccc1O chebi:18112 CDAWCLOXVUBKRW-UHFFFAOYSA-N MNXM1101 2-cis,4-trans-xanthoxin C15H22O3 0 250.3334 InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1 C\C(\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=O chebi:32304 ZTALKMXOHWQNIA-TVBSHJCBSA-N MNXM1102 (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoate C6H5O4 -1 141.102 InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1+,5-3- [H]C(=O)\C=C\C=C(/O)C([O-])=O chebi:71198 KGLCZTRXNNGESL-WFTYEQLWSA-M MNXM1103 3-(imidazol-5-yl)pyruvate C6H5N2O3 -1 153.116 InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)/p-1 [O-]C(=O)C(=O)Cc1cnc[nH]1 chebi:58133 JEJNWEREQWMOHB-UHFFFAOYSA-M MNXM1104 5-oxo-2,5-dihydro-2-furylacetate C6H5O4 -1 141.102 InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1 [O-]C(=O)CC1OC(=O)C=C1 chebi:58372 HPEKPJGPWNSAAV-UHFFFAOYSA-M MNXM1105 adenosylcob(III)inamide-GDP C68H95CoN21O21P2 -1 1663.4913 InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1 [H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O chebi:60487 IQTYKHRKNGVJEO-RRMAJTJESA-K MNXM1106 aminoacetone C3H8NO 1 74.1012 InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3/p+1 CC(=O)C[NH3+] chebi:58320 BCDGQXUMWHRQCB-UHFFFAOYSA-O MNXM1109 ergosta-5,7,22,24(28)-tetraen-3beta-ol C28H42O 0 394.6325 InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\C(=C)C(C)C chebi:18249 SQFQJKZSFOZDJY-CVGLIYDESA-N MNXM1110 glucosaminylphosphatidylinositol chebi:24275 MNXM1111 glycan G10595 (C5H8)nC72H124N2O47P2 0 chebi:53023 MNXM1112 glycan G10599 (C5H8)nC102H174N2O72P2 0 chebi:53020 MNXM1113 kynurenate C10H6NO3 -1 188.1601 InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1 Oc1cc(nc2ccccc12)C([O-])=O chebi:58454 HCZHHEIFKROPDY-UHFFFAOYSA-M MNXM1114 melatonin C13H16N2O2 0 232.2783 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) COc1ccc2[nH]cc(CCNC(C)=O)c2c1 chebi:16796 DRLFMBDRBRZALE-UHFFFAOYSA-N MNXM1115 beta-nicotinamide D-riboside C11H15N2O5 1 255.2467 InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1 NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chebi:15927 JLEBZPBDRKPWTD-TURQNECASA-O MNXM1118 propane-1,2-diol C3H8O2 0 76.0944 InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 CC(O)CO chebi:16997 DNIAPMSPPWPWGF-UHFFFAOYSA-N MNXM1119 S-methyl-L-methionine C6H14NO2S 1 164.245 InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 C[S+](C)CC[C@H]([NH3+])C([O-])=O chebi:58252 YDBYJHTYSHBBAU-YFKPBYRVSA-O MNXM1120 sinapate C11H11O5 -1 223.2026 InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+ COc1cc(\C=C\C([O-])=O)cc(OC)c1O chebi:30023 PCMORTLOPMLEFB-ONEGZZNKSA-M MNXM1121 Unwound fork NA NA NA reactome:169509 NA MNXM1122 urea-1-carboxylate C2H3N2O3 -1 103.0574 InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)/p-1 NC(=O)NC([O-])=O chebi:15832 AVWRKZWQTYIKIY-UHFFFAOYSA-M MNXM1123 uroporphyrinogen I C40H36N4O16 -8 828.7354 InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 [O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O chebi:62626 QTTNOSKSLATGQB-UHFFFAOYSA-F MNXM1124 vomilenine C21H22N2O3 0 350.411 InChI=1S/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,19+,20+,21+/m0/s1 [H][C@]12C[C@]3([H])C4[C@H](C[C@]5([C@@H]4OC(C)=O)C1=Nc1ccccc51)N2[C@H](O)\C3=C\C chebi:16408 BERYBAUEDCRDKM-FDHUPVAHSA-N MNXM1125 (2R,3R)-dihydrokaempferol C15H12O6 0 288.2522 InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1 chebi:15401 PADQINQHPQKXNL-LSDHHAIUSA-N MNXM1126 (S)-carvone C10H14O 0 150.2176 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1 CC(=C)[C@H]1CC=C(C)C(=O)C1 chebi:15399 ULDHMXUKGWMISQ-VIFPVBQESA-N MNXM1128 1-aminocyclopropane-1-carboxylate C4H7NO2 0 101.1039 InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) [NH3+]C1(CC1)C([O-])=O chebi:58360 PAJPWUMXBYXFCZ-UHFFFAOYSA-N MNXM1129 1-hydroxy-2-naphthoate C11H7O3 -1 187.172 InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)/p-1 Oc1c(ccc2ccccc12)C([O-])=O chebi:15992 SJJCQDRGABAVBB-UHFFFAOYSA-M MNXM1130 3-(2,3-dihydroxyphenyl)-(2E)-propenoate C9H7O4 -1 179.15 InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/p-1/b5-4+ Oc1cccc(\C=C\C([O-])=O)c1O chebi:58642 SIUKXCMDYPYCLH-SNAWJCMRSA-M MNXM1131 2-aminomuconate C6H6NO4 -1 156.1167 InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-1/b3-1+,4-2- [NH3+]\C(=C/C=C/C([O-])=O)C([O-])=O chebi:77859 ZRHONLCTYUYMIQ-TZFCGSKZSA-M MNXM1132 2-succinylbenzoyl-CoA C32H39N7O20P3S -5 966.676 InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-10-9-21(41)34-11-12-63-31(47)18-6-4-3-5-17(18)19(40)7-8-22(42)43)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(44)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t20-,24-,25-,26+,30-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1C(=O)CCC([O-])=O chebi:57364 AVOVYFCDODUXLY-HSJNEKGZSA-I MNXM1133 3-(2-hydroxyphenyl)propanoate C9H9O3 -1 165.1665 InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1 Oc1ccccc1CCC([O-])=O chebi:46957 CJBDUOMQLFKVQC-UHFFFAOYSA-M MNXM1134 3-carboxy-cis,cis-muconate C7H3O6 -3 183.0968 InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b2-1-,4-3+ [O-]C(=O)\C=C/C(=C\C([O-])=O)/C([O-])=O chebi:57496 KJOVGYUGXHIVAY-BXTBVDPRSA-K MNXM1135 4-amino-2-methyl-5-(diphosphonooxymethyl)pyrimidine C6H8N3O7P2 -3 296.0928 InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)/p-3 Cc1ncc(COP([O-])(=O)OP([O-])([O-])=O)c(N)n1 chebi:57841 AGQJQCFEPUVXNK-UHFFFAOYSA-K MNXM1136 4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphate C61H99NO8P -1 1005.415 InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/p-1/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O chebi:58909 KDTATMYQJZYGGT-CRHUQJHVSA-M MNXM1137 5-hydroxyisourate C5H4N4O4 0 184.1097 InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12) OC12NC(=O)NC1=NC(=O)NC2=O chebi:18072 LTQYPAVLAYVKTK-UHFFFAOYSA-N MNXM1138 5beta-cholestane-3alpha,7alpha,26-triol C27H48O3 0 420.6682 InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO chebi:28540 OQIJRBFRXGIHMI-UGMUFZQESA-N MNXM1139 6-O-{alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl}-O-acyl-1-phosphatidyl-1D-myo-inositol chebi:53058 MNXM1140 7,8-diaminononanoate C9H21N2O2 1 189.2747 InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p+1 CC([NH3+])C([NH3+])CCCCCC([O-])=O chebi:58500 KCEGBPIYGIWCDH-UHFFFAOYSA-O MNXM1141 8-amino-7-oxononanoate C9H17NO3 0 187.2362 InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13) CC([NH3+])C(=O)CCCCCC([O-])=O chebi:57532 GUAHPAJOXVYFON-UHFFFAOYSA-N MNXM1142 beta-cellobiose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O chebi:36217 GUBGYTABKSRVRQ-QRZGKKJRSA-N MNXM1143 biphenyl-2,3-diol C12H10O2 0 186.2066 InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H Oc1cccc(c1O)-c1ccccc1 chebi:16205 YKOQAAJBYBTSBS-UHFFFAOYSA-N MNXM1144 cis,cis-muconate C6H4O4 -2 140.0947 InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2- [O-]C(=O)\C=C/C=C\C([O-])=O chebi:32379 TXXHDPDFNKHHGW-CCAGOZQPSA-L MNXM1145 coenzyme M-coenzyme B heterodisulfide C13H22NO10PS3 -4 479.485 InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/p-4/t10-,12+/m1/s1 C[C@@H](OP([O-])([O-])=O)[C@H](NC(=O)CCCCCCSSCCS([O-])(=O)=O)C([O-])=O chebi:58411 OBGQLHXSMIBYLN-PWSUYJOCSA-J MNXM1146 cyanidin 3-O-beta-D-glucoside C21H19O11 -1 447.3695 InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p-1/t16-,17-,18+,19-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:77857 RKWHWFONKJEUEF-GQUPQBGVSA-M MNXM1147 cyanurate C3H3N3O3 0 129.0742 InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9) Oc1nc(O)nc(O)n1 chebi:38028 ZFSLODLOARCGLH-UHFFFAOYSA-N MNXM1148 D-ornithine C5H13N2O2 1 133.1684 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m1/s1 [NH3+]CCC[C@@H]([NH3+])C([O-])=O chebi:57668 AHLPHDHHMVZTML-SCSAIBSYSA-O MNXM1149 ecdysone C27H44O6 0 464.6347 InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O chebi:16688 UPEZCKBFRMILAV-JMZLNJERSA-N MNXM1150 G, dG NA NA NA reactome:500245 NA MNXM1151 L-rhamnopyranose C6H12O5 0 164.1565 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O chebi:62346 SHZGCJCMOBCMKK-JFNONXLTSA-N MNXM1152 N(2)-succinyl-L-ornithinate(1-) C9H15N2O5 -1 231.2263 InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m0/s1 [NH3+]CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O chebi:58514 VWXQFHJBQHTHMK-LURJTMIESA-M MNXM1153 N-acetylputrescine C6H15N2O 1 131.1956 InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1 CC(=O)NCCCC[NH3+] chebi:58263 KLZGKIDSEJWEDW-UHFFFAOYSA-O MNXM1154 (R)-pantetheine C11H22N2O4S 0 278.368 InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1 CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS chebi:16753 ZNXZGRMVNNHPCA-VIFPVBQESA-N MNXM1155 phylloquinone C31H46O2 0 450.6957 InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O chebi:18067 MBWXNTAXLNYFJB-NKFFZRIASA-N MNXM1156 purine-6-thiol C5H4N4S 0 152.177 InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) Sc1ncnc2nc[nH]c12 chebi:2208 GLVAUDGFNGKCSF-UHFFFAOYSA-N MNXM1157 selenite O3Se -2 126.96 InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2 [O-][Se]([O-])=O chebi:18212 MCAHWIHFGHIESP-UHFFFAOYSA-L MNXM1158 sn-glycerol 1-phosphate C3H7O6P -2 170.0589 InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m0/s1 OC[C@H](O)COP([O-])([O-])=O chebi:57685 AWUCVROLDVIAJX-VKHMYHEASA-L MNXM1159 (1R,4S)-isodihydrocarvone C10H16O 0 152.2334 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1 C[C@@H]1CC[C@@H](CC1=O)C(C)=C chebi:155 AZOCECCLWFDTAP-BDAKNGLRSA-N MNXM1160 (7,8-dihydropterin-6-yl)methyl diphosphate C7H8N5O8P2 -3 352.1163 InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3 Nc1nc2NCC(COP([O-])(=O)OP([O-])([O-])=O)=Nc2c(=O)[nH]1 chebi:72950 FCQGJGLSOWZZON-UHFFFAOYSA-K MNXM1161 (2E,6E)-farnesol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CO chebi:16619 CRDAMVZIKSXKFV-YFVJMOTDSA-N MNXM1162 2,3-trans-3,4-cis-leucocyanidin C15H14O7 0 306.2675 InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1 O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 chebi:11412 SBZWTSHAFILOTE-SOUVJXGZSA-N MNXM1163 (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate C8H5O7 -3 213.1227 InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b4-1+,5-2- O\C(=C/C=C(\CC([O-])=O)C([O-])=O)C([O-])=O chebi:47961 HJIBROWPWNLWHX-IKENXXAYSA-K MNXM1165 1-phospho-alpha-D-glucuronate C6H8O10P -3 271.0971 InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2-,3+,4-,6+/m0/s1 O[C@@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]([C@H]1O)C([O-])=O chebi:57897 AIQDYKMWENWVQJ-QIUUJYRFSA-K MNXM1166 2'-deoxymugineate C12H19N2O7 -1 303.289 InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1 O[C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O chebi:58487 CUZKLRTTYZOCSD-CIUDSAMLSA-M MNXM1167 2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycerol C23H38O4 0 378.5454 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15- [H]C(CO)(CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC chebi:52392 RCRCTBLIHCHWDZ-DOFZRALJSA-N MNXM1168 2-C-methyl-D-erythritol 2,4-cyclic diphosphate C5H10O9P2 -2 276.0761 InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-,5+/m1/s1 C[C@@]1(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O chebi:58483 SFRQRNJMIIUYDI-UHNVWZDZSA-L MNXM1169 20-hydroxy-leukotriene B4 C20H31O5 -1 351.4577 InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 OCCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O chebi:57460 PTJFJXLGRSTECQ-PSPARDEHSA-M MNXM1170 3-dehydro-L-gulonate 6-phosphate C6H8O10P -3 271.0971 InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3+,5-/m0/s1 O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O chebi:58774 BDUIIKXSXFDPEC-LWKDLAHASA-K MNXM1171 3-hydroxyhexacosanoyl-CoA C47H82N7O18P3S -4 1158.179 InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/t35?,36-,40-,41-,42+,46-/m1/s1 CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:64959 GBMJOTOUUWGTIA-HSPCTEKSSA-J MNXM1174 3alpha,7alpha-dihydroxy-5beta-cholestan-26-al C27H46O3 0 418.6523 InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 [H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:27428 YWGOKHMOJTZGBN-UGMUFZQESA-N MNXM1175 4-amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphate C60H100NO7P 0 978.4123 InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O chebi:60463 BAFPKKRTAQMYMS-MEKAZKDWSA-N MNXM1176 4-hydroxy-2-oxopentanoate C5H7O4 -1 131.1072 InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1 CC(O)CC(=O)C([O-])=O chebi:58222 HFKQINMYQUXOCH-UHFFFAOYSA-M MNXM1177 4-phospho-L-aspartate C4H6NO7P -2 211.0678 InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-/m0/s1 [NH3+][C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O chebi:57535 IXZNKTPIYKDIGG-REOHCLBHSA-L MNXM1178 5-amino-6-(5-phospho-D-ribitylamino)uracil C9H15N4O9P -2 354.2117 InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/p-2/t3-,4+,6-/m0/s1 Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)[nH]c(=O)[nH]c1=O chebi:58421 RQRINYISXYAZKL-RPDRRWSUSA-L MNXM1179 6-O-{alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl}-O-acyl-1-phosphatidyl-1D-myo-inositol chebi:53059 MNXM1180 7alpha,12alpha-dihydroxy-5beta-cholestan-3-one C27H46O3 0 418.6523 InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C chebi:2288 HHVQPBXBALLUDF-QORHGLQKSA-N MNXM1181 adenosine, deoxyadenosine NA NA NA reactome:500173 NA MNXM1182 anthraniloyl-CoA C28H37N8O17P3S -4 882.625 InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N chebi:57331 XLURBJBQJZCJHJ-TYHXJLICSA-J MNXM1183 chenodeoxycholate C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O chebi:36234 RUDATBOHQWOJDD-BSWAIDMHSA-M MNXM1184 D-arabinose 5-phosphate C5H9O8P -2 228.095 InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1 [H]C(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O chebi:57693 PPQRONHOSHZGFQ-WDCZJNDASA-L MNXM1186 dUDP, TDP NA NA NA reactome:499999 NA MNXM1187 dUMP, TMP NA NA NA reactome:499997 NA MNXM1188 ent-kaur-16-ene C20H32 0 272.4681 InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)CC[C@]1([H])C(C)(C)CCC[C@@]21C chebi:15415 ONVABDHFQKWOSV-HPUSYDDDSA-N MNXM1189 guanosine 3',5'-bis(diphosphate) C10H12N5O17P4 -5 598.1234 InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-5/t3-,5-,6-,9-/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O chebi:77828 BUFLLCUFNHESEH-UUOKFMHZSA-I MNXM1190 hexacosanoyl-CoA C47H82N7O17P3S -4 1142.179 InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/t36-,40-,41-,42+,46-/m1/s1 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:64868 FHLYYFPJDVYWQH-CPIGOPAHSA-J MNXM1191 cyanate CNO -1 42.0173 InChI=1S/CHNO/c2-1-3/h3H/p-1 [O-]C#N chebi:29195 XLJMAIOERFSOGZ-UHFFFAOYSA-M MNXM1192 isopenicillin N C14H20N3O6S -1 358.391 InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8+,9-,11+/m0/s1 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O chebi:58399 MIFYHUACUWQUKT-GTQWGBSQSA-M MNXM1193 molybdopterin C10H11N5O6PS2 -3 392.33 InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/p-3/t2-,3+,9-/m1/s1 [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])([O-])=O)O2 chebi:58698 HPEUEJRPDGMIMY-IFQPEPLCSA-K MNXM1194 N(6)-dimethylallyladenine C10H13N5 0 203.2437 InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) CC(C)=CCNc1ncnc2[nH]cnc12 chebi:17660 HYVABZIGRDEKCD-UHFFFAOYSA-N MNXM1195 oxidized adrenodoxin chebi:16341 MNXM1197 prostaglandin I2 C20H31O5 -1 351.4577 InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1 [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC([O-])=O chebi:57403 KAQKFAOMNZTLHT-OZUDYXHBSA-M MNXM1198 trichloroethene C2HCl3 0 131.388 InChI=1S/C2HCl3/c3-1-2(4)5/h1H ClC=C(Cl)Cl chebi:16602 XSTXAVWGXDQKEL-UHFFFAOYSA-N MNXM1199 UDP-2-N,3-O-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine C43H75N3O20P2 -2 1016.0123 InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/p-2/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1 CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC chebi:78847 KOJCFMYSTWNMQW-RUAJDYCTSA-L MNXM1200 (20R,22R)-20,22-dihydroxycholesterol C27H46O3 0 418.6523 InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1 [H][C@@]12CC[C@]([H])([C@@](C)(O)[C@H](O)CCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C chebi:1294 ISBSSBGEYIBVTO-TYKWNDPBSA-N MNXM1201 (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA C48H76N7O20P3S -4 1196.14 InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 [H][C@@](C)(CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C chebi:77251 MNYDLIUNNOCPHG-SEGQUPMDSA-J MNXM1202 (2R,3R)-2,3-dihydroxy-3-methylpentanoate C6H11O4 -1 147.1497 InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,6+/m0/s1 CC[C@@](C)(O)[C@@H](O)C([O-])=O chebi:49258 PDGXJDXVGMHUIR-UJURSFKZSA-M MNXM1203 (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA C45H68N7O17P3S -4 1104.047 InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:74084 XZYNVQDKYRHKFG-QOJZHLSOSA-J MNXM1206 alpha-Kdo-(2->6)-lipid IVA C76H137N2O30P2 -5 1620.8466 InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-5/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC chebi:60364 GPNCBCJEDRRCDW-ACUQGRCXSA-I MNXM1207 adrenaline C9H14NO3 1 184.2118 InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1 C[NH2+]CC(O)c1ccc(O)c(O)c1 chebi:33568 UCTWMZQNUQWSLP-UHFFFAOYSA-O MNXM1208 a 2-acylphloroglucinol C7H4O4R -1 Oc1cc(O)c(C([*])=O)c([O-])c1 chebi:134386 MNXM1209 2-dehydro-3-deoxy-L-arabinonate C5H7O5 -1 147.1066 InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m1/s1 OC[C@H](O)CC(=O)C([O-])=O chebi:35173 UQIGQRSJIKIPKZ-GSVOUGTGSA-M MNXM1210 2-hydroxyglutarate C5H6O5 -2 146.0992 InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2 OC(CCC([O-])=O)C([O-])=O chebi:11596 HWXBTNAVRSUOJR-UHFFFAOYSA-L MNXM1211 2-oxo-2H-pyran-4,6-dicarboxylate C7H2O6 -2 182.0883 InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2 [O-]C(=O)c1cc(oc(=O)c1)C([O-])=O chebi:58304 VRMXCPVFSJVVCA-UHFFFAOYSA-L MNXM1212 2-succinatobenzoate C11H8O5 -2 220.1793 InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-2 [O-]C(=O)CCC(=O)c1ccccc1C([O-])=O chebi:18325 YIVWQNVQRXFZJB-UHFFFAOYSA-L MNXM1213 3-amino-2-oxopropyl phosphate C3H7NO5P -1 168.0657 InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1 [NH3+]CC(=O)COP([O-])([O-])=O chebi:57279 HIQNVODXENYOFK-UHFFFAOYSA-M MNXM1214 3-mercaptopyruvate C3H3O3S -1 119.12 InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/p-1 [O-]C(=O)C(=O)CS chebi:57678 OJOLFAIGOXZBCI-UHFFFAOYSA-M MNXM1215 3-phosphonopyruvate C3H3O6P -2 166.0272 InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-2 OP([O-])(=O)CC(=O)C([O-])=O chebi:71402 CHDDAVCOAOFSLD-UHFFFAOYSA-L MNXM1216 4-chlorobenzoyl-CoA C28H35ClN7O17P3S -4 902.056 InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1 chebi:57354 DEPSOKCZMQPCBI-TYHXJLICSA-J MNXM1217 5beta-androstane-3,17-dione C19H28O2 0 288.4244 InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C chebi:16985 RAJWOBJTTGJROA-QJISAEMRSA-N MNXM1218 6-phospho-2-dehydro-D-gluconate C6H8O10P -3 271.0971 InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+/m1/s1 O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O chebi:20750 ZKUSPPOKDDRMIU-JJYYJPOSSA-K MNXM1219 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate C7H10O10P -3 285.1237 InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1 O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O chebi:58394 PJWIPEXIFFQAQZ-PUFIMZNGSA-K MNXM1220 9-O-acetylneuraminic acid C11H19NO9 0 309.2699 InChI=1S/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11?/m0/s1 [H][C@]1(OC(O)(C[C@H](O)[C@H]1[NH3+])C([O-])=O)[C@H](O)[C@H](O)COC(C)=O chebi:28879 BJOZNDRNJJZHPZ-LUWBGTNYSA-N MNXM1221 [protein]-disulfide 0 chebi:16249 MNXM1222 [protein]-dithiol 0 chebi:17999 MNXM1223 acetoacetyl-[acyl-carrier protein] C4H5O2SR 0 CC(=O)CC(=O)S[*] chebi:2393 MNXM1224 alpha-ribazole 5'-phosphate C14H17N2O7P -2 356.2688 InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1 Cc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C chebi:57918 ZMRGXEJKZPRBPJ-SYQHCUMBSA-L MNXM1225 beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11')-N-acylsphing-4-enine C56H95N3O31R -1 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]2CO)O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:77709 MNXM1226 cysteamine C2H8NS 1 78.156 InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1 [NH3+]CCS chebi:58029 UFULAYFCSOUIOV-UHFFFAOYSA-O MNXM1227 daidzein C15H9O4 -1 253.2301 InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H/p-1 Oc1ccc(cc1)-c1coc2cc([O-])ccc2c1=O chebi:77764 ZQSIJRDFPHDXIC-UHFFFAOYSA-M MNXM1230 estrone 3-sulfate C18H21O5S -1 349.422 InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,18+/m1/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(OS([O-])(=O)=O)cc3CC[C@@]21[H] chebi:60050 JKKFKPJIXZFSSB-CBZIJGRNSA-M MNXM1231 formamide CH3NO 0 45.0406 InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) [H]C(N)=O chebi:16397 ZHNUHDYFZUAESO-UHFFFAOYSA-N MNXM1232 formononetin C16H11O4 -1 267.2567 InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3/p-1 COc1ccc(cc1)-c1coc2cc([O-])ccc2c1=O chebi:77688 HKQYGTCOTHHOMP-UHFFFAOYSA-M MNXM1233 galactitol C6H14O6 0 182.1718 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO chebi:16813 FBPFZTCFMRRESA-GUCUJZIJSA-N MNXM1234 N-acyl-1-beta-D-(3-O-sulfo)-galactosyl-sphing-4-enine C25H45NO11SR -1 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O chebi:75956 MNXM1235 Glycoprotein-Neu5Ac NA NA NA reactome:981615 NA MNXM1236 (S)-citramalate C5H6O5 -2 146.0992 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m0/s1 C[C@](O)(CC([O-])=O)C([O-])=O chebi:30936 XFTRTWQBIOMVPK-YFKPBYRVSA-L MNXM1237 aldehydo-L-iduronate C6H9O7 -1 193.132 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1 [H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O chebi:21338 IAJILQKETJEXLJ-SKNVOMKLSA-M MNXM1238 L-xylulose 5-phosphate C5H9O8P -2 228.095 InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m0/s1 OCC(=O)[C@H](O)[C@@H](O)COP([O-])([O-])=O chebi:57829 FNZLKVNUWIIPSJ-WHFBIAKZSA-L MNXM1239 maleate C4H2O4 -2 114.0574 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1- [O-]C(=O)\C=C/C([O-])=O chebi:30780 VZCYOOQTPOCHFL-UPHRSURJSA-L MNXM1241 mesaconate C5H4O4 -2 128.084 InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+ C\C(=C/C([O-])=O)C([O-])=O chebi:36986 HNEGQIOMVPPMNR-NSCUHMNNSA-L MNXM1242 Undecaprenyl-diphospho-N-acetylmuramoyl--N-acetylglucosamine-L-ala-D-glu-meso-2-6-diaminopimeloyl-D-ala-D-ala C95H156N8O28P2 0 1920.2395 InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95-/m1/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O[C@]([H])(C)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCC[C@@]([H])(N)C(O)=O)C(O)=N[C@]([H])(C)C(O)=N[C@]([H])(C)C(O)=O)C(O)=O)[C@@]1([H])N=C(C)O)=C(\C)CCC=C(C)C seed:cpd03495 OXJNZXDFVLDLEI-MBCYCBSHSA-N MNXM1243 N-carbamoylputrescine C5H14N3O 1 132.1836 InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1 NC(=O)NCCCC[NH3+] chebi:58318 YANFYYGANIYHGI-UHFFFAOYSA-O MNXM1245 phthalate C8H4O4 -2 164.1161 InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 [O-]C(=O)c1ccccc1C([O-])=O chebi:17563 XNGIFLGASWRNHJ-UHFFFAOYSA-L MNXM1246 reduced riboflavin C17H22N4O6 0 378.3798 InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m0/s1 Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C chebi:17607 SGSVWAYHEWEQET-SCRDCRAPSA-N MNXM1248 ribonucleic acid chebi:33697 MNXM1249 (1R,6R)-6-hydroxy-2-succinyl-cyclohexa-2,4-diene-1-carboxylate C11H10O6 -2 238.1946 InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1 O[C@@H]1C=CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O chebi:58689 QJYRAJSESKVEAE-PSASIEDQSA-L MNXM1250 (22S)-22-hydroxycholesterol C27H46O2 0 402.6529 InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)CCC(C)C chebi:1301 RZPAXNJLEKLXNO-QUOSNDFLSA-N MNXM1251 (3S)-citramalyl-CoA C26H37N7O20P3S -5 892.596 InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,26+/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C([O-])=O chebi:58668 XYGOWHUIVNMEIA-XBVYHAPZSA-I MNXM1252 (E)-(indol-3-yl)acetaldehyde oxime C10H10N2O 0 174.1992 InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6+ O\N=C\Cc1c[nH]c2ccccc12 chebi:17545 ZLIGRGHTISHYNH-WUXMJOGZSA-N MNXM1253 (R)-S-lactoylglutathione C13H20N3O8S -1 378.379 InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-1/t6-,7+,8+/m1/s1 C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O chebi:57474 VDYDCVUWILIYQF-CSMHCCOUSA-M MNXM1254 (S)-nicotine C10H15N2 1 163.239 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1 [H][C@]1(CCC[NH+]1C)c1cccnc1 chebi:59806 SNICXCGAKADSCV-JTQLQIEISA-O MNXM1255 (S)-propane-1,2-diol C3H8O2 0 76.0944 InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1 C[C@H](O)CO chebi:29002 DNIAPMSPPWPWGF-VKHMYHEASA-N MNXM1256 1-O-alkyl-sn-glycero-3-phosphocholine C8H19NO6PR 0 C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO[*] chebi:30909 MNXM1258 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside C12H24NO10 1 342.3191 InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/p+1/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m1/s1 [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O chebi:58886 HEPUIGACZYVUCD-LFIKJOHQSA-O MNXM1259 a 2-acyl-sn-glycero-3-phospho-L-serine C7H12NO9PR -1 [NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO)OC([*])=O)C([O-])=O chebi:65214 MNXM1260 2-amino-3-carboxymuconate 6-semialdehyde C7H6NO5 -1 184.1268 InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b2-1+,5-4- [H]C(=O)C([H])=C([H])C(C([O-])=O)=C([NH3+])C([O-])=O chebi:77803 KACPVQQHDVBVFC-OMUGJNSGSA-M MNXM1261 2-dehydro-3-deoxy-D-arabinonate C5H7O5 -1 147.1066 InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m0/s1 OC[C@@H](O)CC(=O)C([O-])=O chebi:16699 UQIGQRSJIKIPKZ-VKHMYHEASA-M MNXM1262 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate C12H9O4 -1 217.198 InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/p-1/b7-4+,11-8- [H]C(=CC(=O)c1ccccc1)C=C(O)C([O-])=O chebi:58284 RDRDHXDYMGUCKE-KXBBGWRGSA-M MNXM1263 3-hydroxypropanoyl-CoA C24H36N7O18P3S -4 835.567 InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO chebi:58528 BERBFZCUSMQABM-IEXPHMLFSA-J MNXM1264 3-oxoadipyl-CoA C27H37N7O20P3S -5 904.607 InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t15-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC([O-])=O chebi:57348 VKKKAAPGXHWXOO-BIEWRJSYSA-I MNXM1265 3-phosphoshikimate C7H8O8P -3 251.109 InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1 O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O chebi:145989 QYOJSKGCWNAKGW-PBXRRBTRSA-K MNXM1268 acetoin C4H8O2 0 88.1051 InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 CC(O)C(C)=O chebi:15688 ROWKJAVDOGWPAT-UHFFFAOYSA-N MNXM1269 acetyl-[acyl-carrier protein] C2H3OSR 0 CC(=O)S[*] chebi:17093 MNXM1270 capped oligoribonucleotide NA NA NA reactome:429926 NA MNXM1271 chitin H2O(C8H13NO5)n 0 chebi:17029 MNXM1274 D-hexose C6H12O6 chebi:4194 MNXM1275 D-methionine C5H11NO2S 0 149.211 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 CSCC[C@@H]([NH3+])C([O-])=O chebi:57932 FFEARJCKVFRZRR-SCSAIBSYSA-N MNXM1276 D-ribulose 1,5-bisphosphate C5H8O11P2 -4 306.0601 InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/p-4/t3-,5-/m1/s1 O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)COP([O-])([O-])=O chebi:57870 YAHZABJORDUQGO-NQXXGFSBSA-J MNXM1277 (R)-dihydrolipoamide C8H17NOS2 0 207.357 InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1 NC(=O)CCCC[C@@H](S)CCS chebi:43711 VLYUGYAKYZETRF-SSDOTTSWSA-N MNXM1278 ferroheme o C49H56FeN4O5 -2 836.839 InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-4/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(C)c6C=C7C(C=C)=C(C)C8=[N+]7[Fe--]4(n56)n2c1=C8)C(CCC([O-])=O)=C3C chebi:60530 FISPASSVCDRERW-ARQJTVBPSA-J MNXM1279 hydrogenobyrinate C45H56N4O14 -4 876.9467 InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-4/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 C\C1=C2\N[C@@](C)([C@@H]3[NH+]=C(\C(C)=C4/[NH+]=C(/C=C5\[NH+]=C1[C@@](C)(CC([O-])=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O chebi:77873 MYMATQFDUQLSCD-IPUCCYEASA-J MNXM1280 L-gamma-glutamyl phosphate(2-) C5H8NO7P -2 225.0944 InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/p-2/t3-/m0/s1 [NH3+][C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O chebi:58274 PJRXVIJAERNUIP-VKHMYHEASA-L MNXM1281 L-histidinol C6H12N3O 1 142.1784 InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+1/t5-/m0/s1 [NH3+][C@H](CO)Cc1c[nH]cn1 chebi:57699 ZQISRDCJNBUVMM-YFKPBYRVSA-O MNXM1282 L-xylulose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1 OC[C@H](O)[C@@H](O)C(=O)CO chebi:17399 ZAQJHHRNXZUBTE-WVZVXSGGSA-N MNXM1284 molybdopterin cofactor chebi:25372 MNXM1287 N-formyl-L-glutamate C6H7NO5 -2 173.1246 InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1 [H]C(=O)N[C@@H](CCC([O-])=O)C([O-])=O chebi:17684 ADZLWSMFHHHOBV-BYPYZUCNSA-L MNXM1288 N-formyl-L-kynurenine zwitterion C11H12N2O4 0 236.224 InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1 [NH3+][C@@H](CC(=O)c1ccccc1NC=O)C([O-])=O chebi:58629 BYHJHXPTQMMKCA-QMMMGPOBSA-N MNXM1289 oxalosuccinate C6H3O7 -3 187.0855 InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3 [O-]C(=O)CC(C([O-])=O)C(=O)C([O-])=O chebi:58931 UFSCUAXLTRFIDC-UHFFFAOYSA-K MNXM1290 precorrin-3A C43H43N4O16 -7 871.8226 InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1 C\C1=C2\[NH2+]\C(=C/C3=N/C(=C\c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)/[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O chebi:58561 AILJETHLKULYHE-IHDLTXBCSA-G MNXM1291 precorrin-3B C43H44N4O17 -6 888.8294 InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-6/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1 C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(c(CC([O-])=O)c4CCC([O-])=O)[C@](C)(O)[C@@]45N\C(=C/C1=[NH+]2)[C@@H](CCC([O-])=O)[C@]4(C)CC(=O)O5)c(CCC([O-])=O)c3CC([O-])=O chebi:77870 KJHZYYJBHKAUHS-NXWQJPGNSA-H MNXM1292 pyridine C5H5N 0 79.0999 InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H c1ccncc1 chebi:16227 JUJWROOIHBZHMG-UHFFFAOYSA-N MNXM1293 trans-resveratrol C14H12O3 0 228.2433 InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1 chebi:45713 LUKBXSAWLPMMSZ-OWOJBTEDSA-N MNXM1294 sedoheptulose 1,7-bisphosphate C7H12O13P2 -4 366.1121 InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4/t3-,5-,6-,7-/m1/s1 O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O chebi:58335 OKHXOUGRECCASI-SHUUEZRQSA-J MNXM1295 taxa-4(20),11-dien-5alpha-ol C20H32O 0 288.4675 InChI=1S/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3/t15-,17+,18-,20+/m0/s1 [H][C@]12CCC(C)=C(CC[C@]3(C)CC[C@H](O)C(=C)[C@@]3([H])C1)C2(C)C chebi:30038 QHDGSWAXTYWVOP-ZNWBIBPKSA-N MNXM1296 (+)-epi-isozizaene C15H24 0 204.3511 InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m0/s1 [H][C@]12CC[C@@]3(C1)[C@@H](C)CCC3=C(C)C2(C)C chebi:51458 CYLSPJUZBPWJGC-ITDIGPHOSA-N MNXM1297 (R)-pulegone C10H16O 0 152.2334 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1 C[C@@H]1CCC(=C(C)C)C(=O)C1 chebi:35596 NZGWDASTMWDZIW-MRVPVSSYSA-N MNXM1299 (6aS,11aS)-3,6a,9-trihydroxypterocarpan C15H12O5 0 272.2528 InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1 [H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(O)ccc21 chebi:15649 QMXOFBXZEKTJIK-LSDHHAIUSA-N MNXM1300 (6E)-8-hydroxygeraniol C10H18O2 0 170.2487 InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+ C\C(CO)=C/CC\C(C)=C\CO chebi:64235 PREUOUJFXMCMSJ-TXFIJWAUSA-N MNXM1301 (S)-4-hydroxymandelate C8H7O4 -1 167.1393 InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m0/s1 O[C@H](C([O-])=O)c1ccc(O)cc1 chebi:17210 YHXHKYRQLYQUIH-ZETCQYMHSA-M MNXM1302 (S)-scoulerine C19H21NO4 0 327.3743 InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1 [H][C@@]12Cc3ccc(OC)c(O)c3CN1CCc1cc(OC)c(O)cc21 chebi:17129 KNWVMRVOBAFFMH-HNNXBMFYSA-N MNXM1303 (S)-tetrahydrocolumbamine C20H23NO4 0 341.4009 InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 [H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(O)cc21 chebi:17772 KDFKJOFJHSVROC-INIZCTEOSA-N MNXM1304 1-O-sinapoyl-beta-D-glucose C17H22O10 0 386.3506 InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1 COc1cc(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O chebi:16546 XRKBRPFTFKKHEF-DGDBGZAXSA-N MNXM1305 1D-myo-inositol 3,4,5,6-tetrakisphosphate C6H8O18P4 -8 492.0164 InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m0/s1 O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O chebi:57539 MRVYFOANPDTYBY-UZAAGFTCSA-F MNXM1306 2-hydroxyhepta-2,4-dienedioic acid C7H6O5 -2 170.1206 InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/p-2/b2-1+,5-3- O\C(=C/C=C/CC([O-])=O)C([O-])=O chebi:1162 ZBCBETMBSDTINL-WFTYEQLWSA-L MNXM1307 3-hydroxybenzoyl-CoA C28H36N7O18P3S -4 883.61 InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1 chebi:57342 JTBCMZVWWNFUFR-TYHXJLICSA-J MNXM1308 3-hydroxyindolin-2-one C8H7NO2 0 149.1467 InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11) OC1C(=O)Nc2ccccc12 chebi:28536 SGZFJWQQBHYNNF-UHFFFAOYSA-N MNXM1309 3-hydroxyoctadecanoyl-CoA C39H66N7O18P3S -4 1045.966 InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27?,28-,32-,33-,34+,38-/m1/s1 CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:71408 WZMAIEGYXCOYSH-FWBOWLIOSA-J MNXM1310 3-oxo-fatty acyl-CoA C24H33N7O18P3SR -4 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O chebi:57347 MNXM1312 4-guanidinobutanoate C5H11N3O2 0 145.1597 InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) NC(=[NH2+])NCCCC([O-])=O chebi:57486 TUHVEAJXIMEOSA-UHFFFAOYSA-N MNXM1313 6,7-dimethyl-8-(1-D-ribityl)lumazine C13H17N4O6 -1 325.2978 InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/p-1/t7-,8+,10-/m0/s1 Cc1nc2c(nc(=O)[n-]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C chebi:58201 SXDXRJZUAJBNFL-XKSSXDPKSA-M MNXM1314 N(7)-methylguanosine 5'-phosphate C11H15N5O8P -1 376.2398 InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1 C[n+]1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12 chebi:58285 AOKQNZVJJXPUQA-KQYNXXCUSA-M MNXM1315 alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group C31H49NO25R -1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](-*)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C([O-])=O chebi:63645 MNXM1316 alpha-D-GlcNAc-(1->4)-beta-D-IdoA2S-(1->4)-alpha-D-GlcNS3S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group C43H64N2O44S3R -5 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](OS([O-])(=O)=O)[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](-*)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)[C@H](NS([O-])(=O)=O)[C@H]2OS([O-])(=O)=O)O[C@@H]1C([O-])=O chebi:63807 MNXM1317 alpha-maltohexaose C36H62O31 0 990.8589 InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-/m1/s1 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O chebi:61953 OCIBBXPLUVYKCH-QXVNYKTNSA-N MNXM1318 beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group C17H29O14R 0 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CO[C@@H](-*)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O chebi:63503 MNXM1319 beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(11')-N-acylsphing-4-enine C45H79N2O23R 0 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O chebi:17292 MNXM1320 calciol C27H44O 0 384.6377 InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C chebi:28940 QYSXJUFSXHHAJI-YRZJJWOYSA-N MNXM1321 cephalosporin C C16H20N3O8S -1 414.411 InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p-1/t9-,11-,14-/m1/s1 [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O chebi:57511 HOKIDJSKDBPKTQ-GLXFQSAKSA-M MNXM1322 coproporphyrinogen I C36H40N4O8 -4 656.727 InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O chebi:62631 WIUGGJKHYQIGNH-UHFFFAOYSA-J MNXM1323 cycloartenol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21?,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 [H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)C(C)CCC=C(C)C)CC[C@H](O)C3(C)C chebi:17030 ONQRKEUAIJMULO-SPBTXPORSA-N MNXM1324 D-tagatofuranose 1,6-bisphosphate C6H10O12P2 -4 336.0861 InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4+,5+,6?/m1/s1 O[C@@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O chebi:58694 RNBGYGVWRKECFJ-OEXCPVAWSA-J MNXM1325 dITP C10H11N4O13P3 -4 488.1368 InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/p-4/t5-,6+,7+/m0/s1 O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O chebi:61382 UFJPAQSLHAGEBL-RRKCRQDMSA-J MNXM1326 eriodictyol C15H12O6 0 288.2522 InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1 chebi:28412 SBHXYTNGIZCORC-ZDUSSCGKSA-N MNXM1329 glutathionylspermidine C17H36N6O5S 2 436.569 InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p+2/t12-,13-/m0/s1 [NH3+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O chebi:57835 NEDQLXHBVHSKNV-STQMWFEESA-P MNXM1330 imidazole-4-acetate C5H5N2O2 -1 125.1059 InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1 [O-]C(=O)Cc1c[nH]cn1 chebi:57969 PRJKNHOMHKJCEJ-UHFFFAOYSA-M MNXM1331 leukotriene E4 C23H36NO5S -1 438.601 InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O chebi:57462 OTZRAYGBFWZKMX-FRFVZSDQSA-M MNXM1332 ligands of SLC28A3 NA NA NA reactome:179737 NA MNXM1333 N-acetyl-alpha-D-glucosaminyl-1-diphospho-di-trans,octa-cis-undecaprenol C63H103NO12P2 -2 1128.44 InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63-/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O chebi:62959 NEVJGTXBHJNFAZ-JXCMATCVSA-L MNXM1334 O-phosphonato-L-homoserine(2-) C4H8NO6P -2 197.0843 InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2/t3-/m0/s1 [NH3+][C@@H](CCOP([O-])([O-])=O)C([O-])=O chebi:57590 FXDNYOANAXWZHG-VKHMYHEASA-L MNXM1336 primary microRNA NA NA NA reactome:203828 NA MNXM1337 prostaglandin G2 C20H31O6 -1 367.4571 InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O chebi:82629 SGUKUZOVHSFKPH-YNNPMVKQSA-M MNXM1338 rhodopin C40H58O 0 554.8879 InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O chebi:35331 CNYVJTJLUKKCGM-RGGGOQHISA-N MNXM1339 selenophosphate O3PSe -3 157.93 InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-3 [O-]P([O-])([O-])=[Se] chebi:16144 JRPHGDYSKGJTKZ-UHFFFAOYSA-K MNXM1341 thiamine triphosphate C12H16N4O10P3S -3 501.264 InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p-3 Cc1c(CCOP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)sc[n+]1Cc1cnc(C)nc1N chebi:58938 IWLROWZYZPNOFC-UHFFFAOYSA-K MNXM1343 tricetin C15H9O7 -1 301.2283 InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H/p-1 Oc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1 chebi:60045 ARSRJFRKVXALTF-UHFFFAOYSA-M MNXM1344 beta-D-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-diphospho-di-trans,octa-cis-undecaprenol C94H153N8O26P2 -3 1873.2078 InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/p-3/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O chebi:60033 ULXTYUPMJXVUHQ-OVTFQNCVSA-K MNXM1345 unfolded antigen NA NA NA reactome:2213225 NA MNXM1346 (-)-menthol C10H20O 0 156.2652 InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O chebi:15409 NOOLISFMXDJSKH-KXUCPTDWSA-N MNXM1347 (1S,5R)-carveol C10H16O 0 152.2334 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m1/s1 CC(=C)[C@@H]1CC=C(C)[C@@H](O)C1 chebi:15389 BAVONGHXFVOKBV-ZJUUUORDSA-N MNXM1348 (2R)-O-phospho-3-sulfolactate C3H3O9PS -4 246.091 InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/t2-/m0/s1 [O-]C(=O)[C@H](CS([O-])(=O)=O)OP([O-])([O-])=O chebi:15597 CABHHUMGNFUZCZ-REOHCLBHSA-J MNXM1351 1-(5-phospho-beta-D-ribosyl)-ATP C15H19N5O20P4 -6 713.2312 InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-6/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1ncn([C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N chebi:73183 RKNHJBVBFHDXGR-KEOHHSTQSA-H MNXM1352 Mg-13(1)-oxoprotoporphyrin 13-monomethyl ester C35H31MgN4O5 -1 611.95 InChI=1S/C35H34N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-; COC(=O)CC(=O)c1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51 chebi:60490 IOQIILLGNAOXJE-JXBSUKTBSA-K MNXM1353 15-cis-4,4'-diapophytoene C30H48 0 408.7021 InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9-,27-17+,28-18+,29-23+,30-24+ CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C chebi:62738 NXJJBCPAGHGVJC-LIKFLUFESA-N MNXM1354 1D-myo-inositol 1,4-bisphosphate C6H10O12P2 -4 336.0861 InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5+,6+/m1/s1 O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O chebi:58282 PELZSPZCXGTUMR-RTPHHQFDSA-J MNXM1355 2,4',7-trihydroxyisoflavanone C15H12O5 0 272.2528 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H OC1Oc2cc(O)ccc2C(=O)C1c1ccc(O)cc1 chebi:52047 YACUBWOKTPOMNW-UHFFFAOYSA-N MNXM1357 2-coumarate C9H7O3 -1 163.1506 InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5+ [H]C(=Cc1ccccc1O)C([O-])=O chebi:11594 PMOWTIHVNWZYFI-AATRIKPKSA-M MNXM1358 2-oxopropyl-coenzyme M C5H9O4S2 -1 197.253 InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/p-1 CC(=O)CSCCS([O-])(=O)=O chebi:57552 CRNXHFXAXBWIRH-UHFFFAOYSA-M MNXM1359 3-methyl-2-butenal C5H8O 0 84.1164 InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3 CC(C)=CC=O chebi:15825 SEPQTYODOKLVSB-UHFFFAOYSA-N MNXM1360 3alpha(S)-strictosidine C27H35N2O9 1 531.5743 InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 [H][C@@]1(C[C@H]2[C@@H](C=C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)OC)[NH2+]CCc2c1[nH]c1ccccc21 chebi:58193 XBAMJZTXGWPTRM-NTXHKPOFSA-O MNXM1361 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA C48H74N7O20P3S -4 1194.125 InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9-/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 [H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C chebi:27505 QVDPWQVOSKJUES-IOHLJXMZSA-J MNXM1362 4,4-dimethyl-5alpha-cholest-7-en-3beta-ol C29H50O 0 414.7067 InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25+,26+,28-,29-/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:16455 UVNXFLZMQCAWCP-RCTKLBHESA-N MNXM1365 5-O-(1-carboxyvinyl)-3-phosphoshikimate C10H9O10P -4 320.1484 InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1 O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O chebi:57701 QUTYKIXIUDQOLK-PRJMDXOYSA-J MNXM1366 7(1)-hydroxychlorophyllide a C35H32MgN4O6 -2 628.958 InChI=1S/C35H35N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/q-1;+2/p-3/t16-,20-;/m0./s1 CCC1=C(CO)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2 chebi:83357 SLCXPQHXALJFPR-XXRBRTKDSA-K MNXM1367 7alpha-hydroxy-5beta-cholestan-3-one C27H46O2 0 402.6529 InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:2290 HWOOALPDOJHOPO-YREUSXKVSA-N MNXM1368 acrylate C3H3O2 -1 71.0553 InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1 [O-]C(=O)C=C chebi:37080 NIXOWILDQLNWCW-UHFFFAOYSA-M MNXM1370 CDP-4-dehydro-6-deoxy-D-glucose C15H21N3O15P2 -2 545.287 InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-2/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1 C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O chebi:58166 PUBYMNIINUUJLL-JOCQNMFKSA-L MNXM1372 cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate C7H6NO5 -1 184.1268 InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b2-1-,5-4- [NH3+]\C(C([O-])=O)=C(\C=C/C=O)/C([O-])=O chebi:77612 KACPVQQHDVBVFC-OIFXTYEKSA-M MNXM1373 D-tryptophan C11H12N2O2 0 204.2252 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 [NH3+][C@H](Cc1c[nH]c2ccccc12)C([O-])=O chebi:57719 QIVBCDIJIAJPQS-SECBINFHSA-N MNXM1374 12-Epideoxycholic acid C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)[C@H](C)CCC([O-])=O chebi:81242 KXGVEGMKQFWNSR-MFSKYVBHSA-M MNXM1375 Dolichyl beta-D-glucosyl phosphate C101H166O9P -1 NA bigg:dolglcp NA MNXM1376 dTDP-alpha-D-glucose C16H24N2O16P2 -2 562.3142 InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-2/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1 Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O chebi:57477 YSYKRGRSMLTJNL-URARBOGNSA-L MNXM1377 a flavonol 3-O-beta-D-glucoside C21H15O8R5 0 OC[C@H]1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:16816 MNXM1378 gamma-glutamyl-gamma-aminobutyraldehyde C9H16N2O4 0 216.2343 InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/t7-/m0/s1 [H]C(=O)CCCNC(=O)CC[C@H]([NH3+])C([O-])=O chebi:61508 JZNLEPLZUABCSQ-ZETCQYMHSA-N MNXM1379 indole-3-acetyl-1D-myo-inositol C16H19NO7 0 337.3246 InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m1/s1 O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H]1O chebi:15711 XUACNUJFOIKYPQ-BKQXGZDCSA-N MNXM1380 keto-D-fructose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1 OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO chebi:48095 BJHIKXHVCXFQLS-UYFOZJQFSA-N MNXM1383 mono(glucosyluronic acid)bilirubin(2-) C39H42N4O12 -2 758.7715 InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/p-2/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1 CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3\NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C chebi:57767 ARBDURHEPGRPSR-GEADQAOESA-L MNXM1384 N-acetyl-L-gamma-glutamyl phosphate(3-) C7H9NO8P -3 266.1237 InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/p-3/t5-/m0/s1 CC(=O)N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O chebi:57936 FCVIHFVSXHOPSW-YFKPBYRVSA-K MNXM1385 cyclic pyranopterin phosphate C10H11N5O7P -1 344.198 InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)/p-1 Nc1nc2NC3OC4COP([O-])(=O)OC4C(=O)C3Nc2c(=O)[nH]1 chebi:59648 PWFXLXMPGSLEOZ-UHFFFAOYSA-M MNXM1387 tabersonine C21H25N2O2 1 337.4349 InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1 [H][C@@]12[NH+]3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC chebi:57893 FNGGIPWAZSFKCN-ACRUOGEOSA-O MNXM1388 trans-aconitate C6H3O6 -3 171.0861 InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+ [O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O chebi:15708 GTZCVFVGUGFEME-HNQUOIGGSA-K MNXM1389 (2E)-hexadecenal C16H30O 0 238.4088 InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h14-16H,2-13H2,1H3/b15-14+ [H]C(=O)\C=C\CCCCCCCCCCCCC chebi:17585 KLJFYXOVGVXZKT-CCEZHUSRSA-N MNXM1390 UDP-4-deoxy-4-formamido-beta-L-arabinose C15H21N3O16P2 -2 561.2864 InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/p-2/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1 [H]C(=O)N[C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O chebi:58709 QGYFHZBDXXNYAX-RTXATJJPSA-L MNXM1392 5-formyltetrahydrofolate C20H21N7O7 -2 471.4245 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13-/m0/s1 [H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12 chebi:57457 VVIAGPKUTFNRDU-STQMWFEESA-L MNXM1396 (S)-norcoclaurine C16H18NO3 1 272.3185 InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m0/s1 Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1 chebi:58253 WZRCQWQRFZITDX-AWEZNQCLSA-O MNXM1397 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide C15H21N5O15P2 -4 573.3015 InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1\N=C\N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:58435 QOUSHGMTBIIAHR-KEOHHSTQSA-J MNXM1398 1-chloro-2,4-dinitrobenzene C6H3ClN2O4 0 202.552 InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H [O-][N+](=O)c1ccc(Cl)c(c1)[N+]([O-])=O chebi:34718 VYZAHLCBVHPDDF-UHFFFAOYSA-N MNXM1399 11-deoxycortisol C21H30O4 0 346.4605 InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:28324 WHBHBVVOGNECLV-OBQKJFGGSA-N MNXM1400 2-acyl-sn-glycero-3-phospho-D-myo-inositol C10H17O12PR -1 OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O chebi:64872 MNXM1401 3,4-dihydroxyphenylacetaldehyde C8H8O3 0 152.1473 InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2 [H]C(=O)Cc1ccc(O)c(O)c1 chebi:27978 IADQVXRMSNIUEL-UHFFFAOYSA-N MNXM1403 3-phenylpropanoate C9H9O2 -1 149.1671 InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1 [O-]C(=O)CCc1ccccc1 chebi:51057 XMIIGOLPHOKFCH-UHFFFAOYSA-M MNXM1406 4-(gamma-L-glutamylamino)butanoate C9H15N2O5 -1 231.2263 InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m0/s1 [NH3+][C@@H](CCC(=O)NCCCC([O-])=O)C([O-])=O chebi:58800 MKYPKZSGLSOGLL-LURJTMIESA-M MNXM1407 4-phospho-D-erythronate C4H6O8P -3 213.061 InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3-/m1/s1 O[C@H](COP([O-])([O-])=O)[C@@H](O)C([O-])=O chebi:58766 ZCZXOHUILRHRQJ-PWNYCUMCSA-K MNXM1408 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide C15H21N5O15P2 -4 573.3015 InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/p-4/t7-,8-,10+,11-,12-,15-/m1/s1 NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O chebi:58525 BLKFNHOCHNCLII-GHVQHMAVSA-J MNXM1409 5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-) C9H11N3O9P -3 336.1737 InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/p-3/t4-,6-,7-,8-/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cncc1NC([O-])=O chebi:58730 JHLXDWGVSYMXPL-XVFCMESISA-K MNXM1410 5-oxopentanoate C5H7O3 -1 115.1078 InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/p-1 [H]C(=O)CCCC([O-])=O chebi:16120 VBKPPDYGFUZOAJ-UHFFFAOYSA-M MNXM1411 a 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol C17H28NO17PR2 0 [H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+])OC([*])=O chebi:57997 MNXM1412 6-hydroxypseudooxynicotine C10H15N2O2 1 195.2378 InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)/p+1 C[NH2+]CCCC(=O)c1ccc(O)nc1 chebi:58682 UMLOUOBDBGOHHR-UHFFFAOYSA-O MNXM1413 6-methylthiopurine C6H6N4S 0 166.204 InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) CSc1ncnc2[nH]cnc12 chebi:28279 UIJIQXGRFSPYQW-UHFFFAOYSA-N MNXM1415 acylglucosaminylphosphatidylinositol chebi:52572 MNXM1416 berberine C20H18NO4 1 336.3607 InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC chebi:16118 YBHILYKTIRIUTE-UHFFFAOYSA-N MNXM1417 beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-glycoprotein C14H24NO11R 0 NA seed:cpd02910 MNXM1418 beta-D-IdoA2S-(1->4)-alpha-D-GlcNS3S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group C35H51NO39S3R -5 OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](-*)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@@H](O)[C@@H]5OS([O-])(=O)=O)C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]4NS([O-])(=O)=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O chebi:63808 MNXM1419 carnosine C9H14N4O3 0 226.2325 InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 [NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O chebi:57485 CQOVPNPJLQNMDC-ZETCQYMHSA-N MNXM1420 cobalt-precorrin-2 C42H38CoN4O16 -8 913.7059 InChI=1S/C42H47N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,21,23-24H,3-13,17-18H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/p-9/b31-15-;/t21?,23-,24-,41+,42+;/m1./s1 C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(Cc5c(CCC([O-])=O)c(CC([O-])=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O)=C(CCC([O-])=O)C3CC([O-])=O chebi:60053 BKIWSQUNFCJSOI-HZUOBFSFSA-E MNXM1421 (R)-citramalate C5H6O5 -2 146.0992 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m1/s1 C[C@@](O)(CC([O-])=O)C([O-])=O chebi:30934 XFTRTWQBIOMVPK-RXMQYKEDSA-L MNXM1422 D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate C6H9N2O6P -2 236.1203 InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/p-2/t5-,6+/m1/s1 O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]cn1 chebi:58278 HFYBTHCYPKEDQQ-RITPCOANSA-L MNXM1423 D-tagaturonate C6H9O7 -1 193.132 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4-,5+/m1/s1 OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O chebi:17886 IZSRJDGCGRAUAR-WDCZJNDASA-M MNXM1424 ent-kaur-16-en-19-oate C20H29O2 -1 301.4436 InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15+,16+,18-,19-,20-/m1/s1 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C([O-])=O chebi:57297 NIKHGUQULKYIGE-OTCXFQBHSA-M MNXM1425 GDP-beta-L-galactose C16H23N5O16P2 -2 603.3263 InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O chebi:61454 MVMSCBBUIHUTGJ-JGQUBWHWSA-L MNXM1426 HBOA C8H7NO3 0 165.1461 InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10) OC1Oc2ccccc2NC1=O chebi:63559 VMQBFYRBJKDACN-UHFFFAOYSA-N MNXM1428 hydrazine H4N2 0 32.0452 InChI=1S/H4N2/c1-2/h1-2H2 NN chebi:15571 OAKJQQAXSVQMHS-UHFFFAOYSA-N MNXM1429 eicosanoyl-CoA C41H70N7O17P3S -4 1058.02 InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/t30-,34-,35-,36+,40-/m1/s1 CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57380 JYLSVNBJLYCSSW-IBYUJNRCSA-J MNXM1430 isoliquiritigenin C15H11O4 -1 255.246 InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/p-1/b8-3+ Oc1ccc(\C=C\C(=O)c2ccc(O)cc2[O-])cc1 chebi:77948 DXDRHHKMWQZJHT-FPYGCLRLSA-M MNXM1431 Leu, Ile, Val NA NA NA reactome:508182 NA MNXM1434 melibiose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O chebi:28053 DLRVVLDZNNYCBX-ABXHMFFYSA-N MNXM1435 N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-Asn residue C58H95N5O42R2 0 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N-*)C(-*)=O chebi:60625 MNXM1436 N(5)-formyl-5,6,7,8-tetrahydromethanopterin C31H42N6O17P -3 801.6706 InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/p-3/t13-,14+,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1 [H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@]([H])(CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O chebi:58018 RMPHWTMYCVTPKB-QZQIFXBMSA-K MNXM1437 N-hydroxy-2-acetamidofluorene C15H13NO2 0 239.2692 InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3 CC(=O)N(O)c1ccc-2c(Cc3ccccc-23)c1 chebi:17931 SOKUIEGXJHVFDV-UHFFFAOYSA-N MNXM1438 1-piperideine C5H10N 1 84.1391 InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2/p+1 C1CC[NH+]=CC1 chebi:47858 DWKUKQRKVCMOLP-UHFFFAOYSA-O MNXM1441 precorrin-4 C44H44N4O17 -8 900.8411 InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-8/b29-17-/t24-,41-,42+,43+,44?/m1/s1 CC(=O)C12N\C(=C/C3=NC(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O chebi:57769 IOBDBIPWYQGVMM-VLMJWMIZSA-F MNXM1442 quinolin-2-ol C9H7NO 0 145.158 InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) Oc1ccc2ccccc2n1 chebi:16365 LISFMEBWQUVKPJ-UHFFFAOYSA-N MNXM1443 an all-trans-retinyl ester C21H29O2R 0 C\C(=C/COC([*])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C chebi:63410 MNXM1444 threo-3-methyl-L-aspartate C5H8NO4 -1 146.1219 InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/t2-,3-/m0/s1 C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O chebi:58724 LXRUAYBIUSUULX-HRFVKAFMSA-M MNXM1445 thromboxane A2 C20H31O5 -1 351.4577 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1 CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC([O-])=O chebi:57445 DSNBHJFQCNUKMA-SCKDECHMSA-M MNXM1446 UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-diaminopimelate C35H51N7O26P2 -4 1047.7605 InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/p-4/t13-,14+,16+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,34+/m0/s1 C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O chebi:83905 QUHLBZKCGUXHGP-BHBBPGSKSA-J MNXM1447 (2R,4S)-2,4-diaminopentanoate C5H13N2O2 1 133.1684 InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/t3-,4+/m0/s1 C[C@H]([NH3+])C[C@@H]([NH3+])C([O-])=O chebi:58697 PCEJMSIIDXUDSN-IUYQGCFVSA-O MNXM1448 (2Z,4Z)-2-hydroxyhexa-2,4-dienoate C6H7O3 -1 127.1185 InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/p-1/b3-2-,5-4- C\C=C/C=C(\O)C([O-])=O chebi:63693 VPGPQVKJUYKKNN-LDIADDGTSA-M MNXM1449 (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl-CoA C41H60N7O17P3S -4 1047.94 InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:73862 JWZLRYCDDXHXDL-LCMHIRPZSA-J MNXM1450 (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA C39H58N7O17P3S -4 1021.903 InChI=1S/C39H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b6-5-,9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:71489 DDHCSALWDPRVCN-USWKVXSKSA-J MNXM1451 (R)-carnitinyl-CoA C28H46N8O18P3S -3 907.696 InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-3/t16-,17-,21-,22-,23+,27-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C chebi:60932 BBRISSLDTUHWKG-PVMHLSDZSA-K MNXM1452 (S)-3'-hydroxy-N-methylcoclaurine C18H22NO4 1 316.371 InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/p+1/t14-/m0/s1 COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O chebi:58010 DAUPWJBRVZCBQB-AWEZNQCLSA-O MNXM1453 (S)-4-amino-5-oxopentanoate C5H9NO3 0 131.1299 InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1 [H]C(=O)[C@@H]([NH3+])CCC([O-])=O chebi:57501 MPUUQNGXJSEWTF-BYPYZUCNSA-N MNXM1454 2-aminobut-2-enoate C4H7NO2 0 101.1039 InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- [H]C(C)=C([NH3+])C([O-])=O chebi:48306 PAWSVPVNIXFKOS-IHWYPQMZSA-N MNXM1455 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate C12H13NO9P -3 346.2083 InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3/t10-,11+/m1/s1 O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNc1ccccc1C([O-])=O chebi:58613 QKMBYNRMPRKVTO-MNOVXSKESA-K MNXM1456 3-(imidazol-4-yl)-2-oxopropyl phosphate C6H7N2O5P -2 218.105 InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/p-2 [O-]P([O-])(=O)OCC(=O)Cc1c[nH]cn1 chebi:57766 YCFFMSOLUMRAMD-UHFFFAOYSA-L MNXM1458 4-amino-4-deoxychorismate(1-) C10H10NO5 -1 224.1906 InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m1/s1 [NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O chebi:58406 OIUJHGOLFKDBSU-HTQZYQBOSA-M MNXM1459 4-chlorobenzoate C7H4ClO2 -1 155.559 InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 [O-]C(=O)c1ccc(Cl)cc1 chebi:17861 XRHGYUZYPHTUJZ-UHFFFAOYSA-M MNXM1461 4alpha-methyl-5alpha-cholest-7-en-3-one C28H46O 0 398.6642 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:16495 OWKGVPXWOHLTSL-LIUJFMQASA-N MNXM1462 5,6,7,8-tetrahydrosarcinapterin C35H48N7O19P -4 901.7671 InChI=1S/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H4,36,38,41,42,53)/p-4/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1 [H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1 chebi:59924 DOMRFGVDYQUXCH-HXBMNFMZSA-J MNXM1463 9xi-episterol C28H46O 0 398.6642 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26?,27+,28-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)[C@H](C)CCC(=C)C(C)C chebi:50586 BTCAEOLDEYPGGE-LPWCLQGBSA-N MNXM1464 aerobactin C22H33N4O13 -3 561.5181 InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-3/t15-,16-/m0/s1 CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O chebi:58396 KDHHWXGBNUCREU-HOTGVXAUSA-K MNXM1465 aldosterone C21H28O5 0 360.444 InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C=O)C(=O)CO chebi:27584 PQSUYGKTWSAVDQ-ZVIOFETBSA-N MNXM1466 beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp C34H56N2O31S2 -2 1052.934 InChI=1S/C34H58N2O31S2/c1-8(40)35-15-20(45)26(13(6-57-68(52)53)62-31(15)66-28-18(43)11(4-38)59-30(51)24(28)49)65-34-25(50)29(19(44)12(5-39)61-34)67-32-16(36-9(2)41)21(46)27(14(63-32)7-58-69(54,55)56)64-33-23(48)22(47)17(42)10(3-37)60-33/h10-34,37-39,42-51H,3-7H2,1-2H3,(H,35,40)(H,36,41)(H,52,53)(H,54,55,56)/p-2/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30?,31+,32+,33+,34+/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](COS([O-])=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O chebi:63850 DMEDGGLTJHWJBH-OVYIXGPZSA-L MNXM1467 diacetyl C4H6O2 0 86.0892 InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 CC(=O)C(C)=O chebi:16583 QSJXEFYPDANLFS-UHFFFAOYSA-N MNXM1468 chloroacetate C2H2ClO2 -1 93.49 InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1 [O-]C(=O)CCl chebi:23123 FOCAUTSVDIKZOP-UHFFFAOYSA-M MNXM1469 (Z)-tetradec-7-enoyl-[acyl-carrier protein] C14H25OSR 0 CCCCCC\C=C/CCCCCC(=O)S* chebi:76519 MNXM1470 creatinine C4H7N3O 0 113.1179 InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) CN1CC(=O)NC1=N chebi:16737 DDRJAANPRJIHGJ-UHFFFAOYSA-N MNXM1473 decanoyl-[acyl-carrier protein] C10H19OSR 0 CCCCCCCCCC(=O)S[*] chebi:4349 MNXM1474 delphinidin 3-O-beta-D-glucoside C21H19O12 -1 463.3689 InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p-1/t15-,17-,18+,19-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:31463 XENHPQQLDPAYIJ-PEVLUNPASA-M MNXM1475 fluoroacetate C2H2FO2 -1 77.035 InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1 [O-]C(=O)CF chebi:18172 QEWYKACRFQMRMB-UHFFFAOYSA-M MNXM1476 genistein C15H9O5 -1 269.2295 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1 Oc1ccc(cc1)-c1coc2cc([O-])cc(O)c2c1=O chebi:74224 TZBJGXHYKVUXJN-UHFFFAOYSA-M MNXM1477 GlcNAc-GlcA-GlcNAc NA NA NA reactome:2162223 NA MNXM1479 Hexacosanoyl CoA n C260CoA C47H82N7O17P3S -4 NA bigg:hexccoa NA MNXM1480 indan-1-one C9H8O 0 132.1592 InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2 O=C1CCc2ccccc12 chebi:17404 QNXSIUBBGPHDDE-UHFFFAOYSA-N MNXM1481 L-dopaquinone C9H9NO4 0 195.1721 InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1 [NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C([O-])=O chebi:57924 AHMIDUVKSGCHAU-LURJTMIESA-N MNXM1482 L-histidinol phosphate C6H11N3O4P -1 220.1436 InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/p-1/t5-/m0/s1 [NH3+][C@H](COP([O-])([O-])=O)Cc1c[nH]cn1 chebi:57980 CWNDERHTHMWBSI-YFKPBYRVSA-M MNXM1483 linalool C10H18O 0 154.2493 InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 CC(C)=CCCC(C)(O)C=C chebi:17580 CDOSHBSSFJOMGT-UHFFFAOYSA-N MNXM1484 (R)-lipoate C8H13O2S2 -1 205.318 InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/t7-/m1/s1 [O-]C(=O)CCCC[C@@H]1CCSS1 chebi:83088 AGBQKNBQESQNJD-SSDOTTSWSA-M MNXM1485 methanesulfonate CH3O3S -1 95.098 InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1 CS([O-])(=O)=O chebi:25224 AFVFQIVMOAPDHO-UHFFFAOYSA-M MNXM1486 N(6),N(6),N(6)-trimethyl-L-lysine C9H21N2O2 1 189.2747 InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 C[N+](C)(C)CCCC[C@H]([NH3+])C([O-])=O chebi:58100 MXNRLFUSFKVQSK-QMMMGPOBSA-O MNXM1487 N-(2,3-dihydroxybenzoyl)-L-serine C10H10NO6 -1 240.19 InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/p-1/t6-/m0/s1 OC[C@H](NC(=O)c1cccc(O)c1O)C([O-])=O chebi:58154 VDTYHTVHFIIEIL-LURJTMIESA-M MNXM1488 N-succinyl-LL-2,6-diaminopimelate C11H16N2O7 -2 288.255 InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2/t6-,7-/m0/s1 [NH3+][C@@H](CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O)C([O-])=O chebi:58087 GLXUWZBUPATPBR-BQBZGAKWSA-L MNXM1489 N-(5-phospho-beta-D-ribosyl)anthranilate C12H13NO9P -3 346.2083 InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/p-3/t8-,9-,10-,11-/m1/s1 O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C([O-])=O)O[C@@H]1COP([O-])([O-])=O chebi:18277 PMFMJXPRNJUYMB-GWOFURMSSA-K MNXM1490 N-acetyl-beta-muramate 6-phosphate C11H17NO11P -3 370.2282 InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11-/m1/s1 C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O)[C@@H]1NC(C)=O)C([O-])=O chebi:58721 NMEMTQKUEVNSPV-YVNCZSHWSA-K MNXM1491 N-methylethanolamine phosphate C3H9NO4P -1 154.0822 InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p-1 C[NH2+]CCOP([O-])([O-])=O chebi:57781 HZDCAHRLLXEQFY-UHFFFAOYSA-M MNXM1492 O-phospho-L-threonine C4H8NO6P -2 197.0843 InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/p-2/t2-,3+/m1/s1 C[C@@H](OP([O-])([O-])=O)[C@H]([NH3+])C([O-])=O chebi:58675 USRGIUJOYOXOQJ-GBXIJSLDSA-L MNXM1496 precorrin-6A C44H47N4O16 -7 887.865 InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-7/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1 C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 chebi:77872 SOHWQLUTRKYCGZ-YTMGQXKNSA-G MNXM1497 precorrin-6B C44H50N4O16 -6 890.8883 InChI=1S/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-6/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1 C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/[NH2+][C@@](C)([C@@H]5N=C(\C=C(/[NH2+]1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3 chebi:58532 NWRSYSRVTYBWJV-WFECKALKSA-H MNXM1499 propanoyl phosphate C3H5O5P -2 152.0437 InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2 CCC(=O)OP([O-])([O-])=O chebi:58933 FMNMEQSRDWIBFO-UHFFFAOYSA-L MNXM1502 a secondary alcohol CH2OR2 0 OC([*])[*] chebi:35681 MNXM1503 stachyose C24H42O21 0 666.5777 InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O chebi:17164 UQZIYBXSHAGNOE-XNSRJBNMSA-N MNXM1504 tetracosanoyl-CoA C45H78N7O17P3S -4 1114.126 InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/t34-,38-,39-,40+,44-/m1/s1 CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:65052 MOYMQYZWIUKGGY-JBKAVQFISA-J MNXM1505 UDP-beta-L-threo-pentopyranos-4-ulose C14H18N2O16P2 -2 532.2451 InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t6-,8+,9-,10-,11-,12-,13-/m1/s1 O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O chebi:58710 URJZIQLTPCJVMW-QNSCKLTRSA-L MNXM1506 (3R)-vestitone C16H14O5 0 286.2794 InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1 COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1 chebi:16786 WQCJOKYOIJVEFN-ZDUSSCGKSA-N MNXM1507 (15Z)-12-oxophyto-10,15-dienoate C18H27O3 -1 291.4057 InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1 CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)C=CC1=O chebi:57411 PMTMAFAPLCGXGK-JMTMCXQRSA-M MNXM1508 (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate C7H7O4 -1 155.1286 InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m0/s1 O[C@H]1C=CC=C[C@]1(O)C([O-])=O chebi:60129 PUCYIVFXTPWJDD-CAHLUQPWSA-M MNXM1509 (3S)-citryl-CoA(6-) C27H36N7O22P3S -6 935.598 InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/p-6/t13-,18-,19-,20+,24-,27-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](O)(CC([O-])=O)C([O-])=O chebi:57321 IHVFHZGGMJDGGZ-OZHIPCIHSA-H MNXM1510 (6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan C20H20O5 0 340.3698 InChI=1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3/t19-,20+/m0/s1 [H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(O)c(CC=C(C)C)cc21 chebi:50118 TUXXPRXOVFCNPC-VQTJNVASSA-N MNXM1511 (8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoate C18H31O4 -1 311.4369 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b7-6-,14-11-/t17-/m0/s1 CCCCC\C=C/C\C=C/[C@@H](CCCCCCC([O-])=O)OO chebi:58659 RGJSGXNKRWWCOQ-QMEIEYGNSA-M MNXM1512 (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA C45H70N7O17P3S -4 1106.062 InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:74087 OKOXEYTYHDPTEW-GJYKHRJNSA-J MNXM1513 (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA C45H68N7O17P3S -4 1104.047 InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:74083 BNAMTMVBOVNNSH-AFQBPCMKSA-J MNXM1514 (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoate C4H4O8P -3 211.0452 InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m1/s1 O[C@H](COP([O-])([O-])=O)C(=O)C([O-])=O chebi:58538 MZJFVXDTNBHTKZ-UWTATZPHSA-K MNXM1515 1-(5-phospho-beta-D-ribosyl)-5'-AMP C15H19N5O14P2 -4 555.2862 InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1ncn([C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N chebi:59457 RTQMRTSPTLIIHM-KEOHHSTQSA-J MNXM1516 1-O-(1Z-alkenyl)-2-acyl-sn-glycero-3-phosphoethanolamine C8H14NO7PR2 0 [NH3+]CCOP([O-])(=O)OC[C@@H](CO\C=C/[*])OC([*])=O chebi:77290 MNXM1517 sn-glycero-3-phospho-1D-myo-inositol C9H18O11P -1 333.2069 InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/p-1/t3-,4-,5-,6+,7-,8-,9-/m1/s1 OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O chebi:58444 BMVUIWJCUQSHLZ-UJGXJMNGSA-M MNXM1518 17-O-deacetylvindoline C23H31N2O5 1 415.5021 InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/p+1/t17-,18+,19+,21+,22-,23-/m0/s1 [H][C@@]12N(C)c3cc(OC)ccc3[C@]11CC[NH+]3CC=C[C@@](CC)([C@@H](O)[C@]2(O)C(=O)OC)[C@@]13[H] chebi:58461 ZDKMPOJNYNVYLA-FCAYFTLSSA-O MNXM1519 18-hydroxycorticosterone C21H30O5 0 362.4599 InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 [H][C@@]12CC[C@H](C(=O)CO)[C@@]1(CO)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:16485 HFSXHZZDNDGLQN-ZVIOFETBSA-N MNXM1520 (2Z)-2-(acetamidomethylene)succinate C7H7NO5 -2 185.1353 InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/b5-3- CC(=O)N\C=C(\CC([O-])=O)C([O-])=O chebi:57698 CPBSBMPDIRRVGP-HYXAFXHYSA-L MNXM1521 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoate C7H4O6 -2 184.1042 InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2 [O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O chebi:57979 DHCUIDTZCMREHG-UHFFFAOYSA-L MNXM1522 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate C7H5O8 -3 217.1114 InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/p-3 OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O chebi:58075 RQMCNDRMPZBEOD-UHFFFAOYSA-K MNXM1523 2-hydroxycyclohexan-1-one C6H10O2 0 114.1424 InChI=1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2 OC1CCCCC1=O chebi:17878 ODZTXUXIYGJLMC-UHFFFAOYSA-N MNXM1526 3-hydroxypropanal C3H6O2 0 74.0785 InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2 [H]C(=O)CCO chebi:17871 AKXKFZDCRYJKTF-UHFFFAOYSA-N MNXM1527 4-acetamidobutanal C6H11NO2 0 129.157 InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9) [H]C(=O)CCCNC(C)=O chebi:7386 DDSLGZOYEPKPSJ-UHFFFAOYSA-N MNXM1528 hydroxyatrazine C8H15N5O 0 197.2376 InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CCNc1nc(O)nc(NC(C)C)n1 chebi:18316 NFMIMWNQWAWNDW-UHFFFAOYSA-N MNXM1529 dh4MZYMOL NA NA NA reactome:194667 NA MNXM1530 4-pyridoxate C8H8NO4 -1 182.154 InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1 Cc1ncc(CO)c(C([O-])=O)c1O chebi:30959 HXACOUQIXZGNBF-UHFFFAOYSA-M MNXM1531 5,6-dimethylbenzimidazole C9H10N2 0 146.1891 InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) Cc1cc2nc[nH]c2cc1C chebi:15890 LJUQGASMPRMWIW-UHFFFAOYSA-N MNXM1532 5-amino-6-(5-phospho-D-ribosylamino)uracil C9H13N4O9P -2 352.1958 InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2/t2-,4-,5-,8-/m1/s1 Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O chebi:58453 LZEXYCAGPMYXLX-UMMCILCDSA-L MNXM1533 5-hydroxy-6-methylpyridine-3-carboxylate C7H6NO3 -1 152.128 InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/p-1 Cc1ncc(cc1O)C([O-])=O chebi:57528 NYEFWJFPBFRRKU-UHFFFAOYSA-M MNXM1534 5beta-pregnane-3,20-dione C21H32O2 0 316.4776 InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1 [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C chebi:30154 XMRPGKVKISIQBV-XWOJZHJZSA-N MNXM1535 7,8-dihydro-7,8-dihydroxykynurenate C10H8NO5 -1 222.1748 InChI=1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)/p-1 OC1C=Cc2c(O)cc(nc2C1O)C([O-])=O chebi:58015 LLAWHKBFIBTIBH-UHFFFAOYSA-M MNXM1536 (8Z,11Z,14Z)-eicosatrienoyl-CoA C41H64N7O17P3S -4 1051.972 InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:74264 FJWJALRUNNZIBB-DDQUOPDJSA-J MNXM1537 all-trans-4,4'-diaponeurosporene C30H42 0 402.6545 InChI=1S/C30H42/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-11,13-19,21-24H,12,20H2,1-8H3/b10-9+,19-11+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C chebi:62743 FPSYVUBUILNSRF-MQMKOTMBSA-N MNXM1538 alpha-maltopentaose C30H52O26 0 828.7183 InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-/m1/s1 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O chebi:61952 FTNIPWXXIGNQQF-DWTFCAFKSA-N MNXM1539 alpha-ribazole C14H18N2O4 0 278.3037 InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1 Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C chebi:10329 HLRUKOJSWOKCPP-SYQHCUMBSA-N MNXM1540 barbiturate C4H3N2O3 -1 127.0788 InChI=1S/C4H3N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H2,5,6,7,8,9)/q-1 O=c1[cH-]c(=O)[nH]c(=O)[nH]1 chebi:77938 GVLZYMDNTPNTLV-UHFFFAOYSA-N MNXM1541 beta-cryptoxanthin C40H56O 0 552.872 InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1 C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C chebi:10362 DMASLKHVQRHNES-FKKUPVFPSA-N MNXM1542 beta-D-fructofuranose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O chebi:28645 RFSUNEUAIZKAJO-ARQDHWQXSA-N MNXM1543 beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(11')-N-acylsphing-4-enine C45H79N2O23R 0 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O chebi:17006 MNXM1544 beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp C28H46N2O27S2 -2 906.793 InChI=1S/C28H48N2O27S2/c1-7(33)29-13-18(38)15(35)11(5-49-58(43,44)45)53-26(13)57-24-17(37)10(4-32)52-28(21(24)41)55-22-12(6-50-59(46,47)48)54-27(14(19(22)39)30-8(2)34)56-23-16(36)9(3-31)51-25(42)20(23)40/h9-28,31-32,35-42H,3-6H2,1-2H3,(H,29,33)(H,30,34)(H,43,44,45)(H,46,47,48)/p-2/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-,22-,23+,24+,25?,26+,27+,28+/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS([O-])(=O)=O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)O[C@@H]2COS([O-])(=O)=O)[C@@H]1O chebi:63851 YQKNCCREYRQTLA-DXEUWILZSA-L MNXM1545 biuret C2H5N3O2 0 103.08 InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7) NC(=O)NC(N)=O chebi:18138 OHJMTUPIZMNBFR-UHFFFAOYSA-N MNXM1546 chlorogenate C16H17O9 -1 353.3013 InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O chebi:57644 CWVRJTMFETXNAD-JUHZACGLSA-M MNXM1547 choline sulfate C5H13NO4S 0 183.226 InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3 C[N+](C)(C)CCOS([O-])(=O)=O chebi:16822 WXCQAWGXWVRCGP-UHFFFAOYSA-N MNXM1548 CMP, UMP NA NA NA reactome:500761 NA MNXM1549 cob(I)inamide C48H72CoN11O8 0 990.0874 InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+1/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1 [H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)\C(N1[Co])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)/[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)\C(C)(C)[C@@H]1CCC(N)=O chebi:48529 XQRJFEVDQXEIAX-JFYQDRLCSA-M MNXM1550 codeine C18H22NO3 1 300.3716 InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1 [H][C@]12C=C[C@H](O)[C@@H]3Oc4c5c(C[C@H]1[NH+](C)CC[C@@]235)ccc4OC chebi:57871 OROGSEYTTFOCAN-DNJOTXNNSA-O MNXM1551 cytidine, uridine NA NA NA reactome:500759 NA MNXM1552 D-arginine C6H15N4O2 1 175.2084 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1 NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O chebi:32689 ODKSFYDXXFIFQN-SCSAIBSYSA-O MNXM1553 keto-D-fructose 1-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/p-2/t3-,5-,6-/m1/s1 [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)COP([O-])([O-])=O chebi:18105 ZKLLSNQJRLJIGT-UYFOZJQFSA-L MNXM1555 dihydrochelirubine C21H17NO5 0 363.3634 InChI=1S/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3 COc1cc2OCOc2c2CN(C)c3c(ccc4cc5OCOc5cc34)-c12 chebi:17789 JPXUJRDPZQUCNV-UHFFFAOYSA-N MNXM1556 dTDP-alpha-D-desosamine C18H30N3O13P2 -1 558.3912 InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-1/t10-,11+,12+,13-,14-,15-,17-/m1/s1 C[C@@H]1C[C@@H]([C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1)[NH+](C)C chebi:63260 FFPCARSBUVGIOB-BKRCCOPCSA-M MNXM1557 erythromycin D C36H66NO12 1 704.9082 InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C chebi:63677 CLQUUOKNEOQBSW-KEGKUKQHSA-O MNXM1558 geranial C10H16O 0 152.2334 InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+ CC(C)=CCC\C(C)=C\C=O chebi:16980 WTEVQBCEXWBHNA-JXMROGBWSA-N MNXM1559 gibberellin A12 aldehyde C20H27O3 -1 315.4271 InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20-/m1/s1 [H][C@@]12C[C@]3(CC1=C)[C@@H](C=O)[C@@]1([H])[C@@](C)(CCC[C@@]1(C)C([O-])=O)[C@]3([H])CC2 chebi:57432 ZCTUNYRXJKLWPY-LLCOKINKSA-M MNXM1560 glycocholate C26H42NO6 -1 464.6153 InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCC([O-])=O chebi:29746 RFDAIACWWDREDC-FRVQLJSFSA-M MNXM1561 guanosine 3'-diphosphate 5'-triphosphate C10H12N5O20P5 -6 677.0959 InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-6/t3-,5-,6-,9-/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP(O)([O-])=O)[C@H]1O chebi:71477 KCPMACXZAITQAX-UUOKFMHZSA-H MNXM1562 Hg(2+) Hg 2 200.59 InChI=1S/Hg/q+2 [Hg++] chebi:16793 BQPIGGFYSBELGY-UHFFFAOYSA-N MNXM1563 L-2-succinylamino-6-oxopimelate C11H12NO8 -3 286.2165 InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-/m0/s1 [O-]C(=O)CCC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O chebi:15685 SDVXSCSNVVZWDD-LURJTMIESA-K MNXM1564 L-dopachrome C9H6NO4 -1 192.1488 InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m0/s1 [H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C([O-])=O chebi:57509 VJNCICVKUHKIIV-LURJTMIESA-M MNXM1565 L-idonate C6H11O7 -1 195.1479 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1 OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O chebi:17796 RGHNJXZEOKUKBD-SKNVOMKLSA-M MNXM1568 ligands of SLC29A4 NA NA NA reactome:727737 NA MNXM1569 lipid A disaccharide C68H127N2O20P -2 1323.7122 InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-2/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC chebi:58466 HLDJGHAAKRKPAV-QDORLFPLSA-L MNXM1570 loganin C17H26O10 0 390.3823 InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1 [H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)OC chebi:15771 AMBQHHVBBHTQBF-UOUCRYGSSA-N MNXM1572 methylmalonate(2-) C4H4O4 -2 116.0733 InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-2 CC(C([O-])=O)C([O-])=O chebi:17453 ZIYVHBGGAOATLY-UHFFFAOYSA-L MNXM1573 N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-Asn residue C46H75N5O32R2 0 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N-*)C(-*)=O chebi:60615 MNXM1574 N(6)-acetyl-L-lysine C8H16N2O3 0 188.2242 InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 CC(=O)NCCCC[C@H]([NH3+])C([O-])=O chebi:58260 DTERQYGMUDWYAZ-ZETCQYMHSA-N MNXM1575 beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(11)-N-acylsphing-4-enine C39H69N2O18R 0 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O chebi:17103 MNXM1576 N-acetyllactosamine C14H25NO11 0 383.3484 InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O chebi:16153 KFEUJDWYNGMDBV-LODBTCKLSA-N MNXM1577 N-benzoylglycine C9H8NO3 -1 178.1653 InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/p-1 [O-]C(=O)CNC(=O)c1ccccc1 chebi:606565 QIAFMBKCNZACKA-UHFFFAOYSA-M MNXM1578 N-hydroxy-4-aminobiphenyl C12H11NO 0 185.2218 InChI=1S/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H ONc1ccc(cc1)-c1ccccc1 chebi:16580 MYVLYOJYVMLSFA-UHFFFAOYSA-N MNXM1580 neryl diphosphate C10H17O7P2 -3 311.1869 InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7- CC(C)=CCC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O chebi:57665 GVVPGTZRZFNKDS-YFHOEESVSA-K MNXM1582 P(1),P(4)-bis(5'-guanosyl) tetraphosphate C20H24N10O21P4 -4 864.3562 InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O chebi:57553 OLGWXCQXRSSQPO-MHARETSRSA-J MNXM1584 pelargonidin 3-O-beta-D-glucoside C21H20O10 0 432.3775 InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/t16-,17-,18+,19-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:31967 ABVCUBUIXWJYSE-GQUPQBGVSA-N MNXM1585 pentalenene C15H24 0 204.3511 InChI=1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1 [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(C)=C2 chebi:17251 YGIVIHRLDOVJLL-GUIRCDHDSA-N MNXM1586 Phospholipids NA seed:cpd27865 MNXM1587 phylloquinol C31H48O2 0 452.7116 InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O chebi:28433 BUFJIHPUGZHTHL-NKFFZRIASA-N MNXM1588 precorrin-5 C45H47N4O17 -7 915.8751 InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-7/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1 CC(=O)C12N\C(=C/C3=[NH+]C(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O chebi:77871 OUPXZNRNMLYOGK-FNFWWFRLSA-G MNXM1589 precorrin-8X C45H53N4O14 -7 873.9246 InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1 CC1C2=N[C@@](C)(CC3=N\C(=C(C)/C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O chebi:58581 IGCZFSMEIXUSJY-FKUSVXTQSA-G MNXM1590 pyrrole-2-carboxylate C5H4NO2 -1 110.0913 InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1 [O-]C(=O)c1ccc[nH]1 chebi:27660 WRHZVMBBRYBTKZ-UHFFFAOYSA-M MNXM1591 quercetin 3-sulfate C15H8O10S -2 380.284 InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)/p-2 Oc1ccc(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O chebi:58254 DNAYVNOVGHZZLH-UHFFFAOYSA-L MNXM1592 S-methyl-5-thio-D-ribose C6H12O4S 0 180.222 InChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3/t4-,5+,6-/m0/s1 CSC[C@@H](O)[C@@H](O)[C@@H](O)C=O chebi:16895 ACWASDPGAVYCNI-JKUQZMGJSA-N MNXM1593 salicylaldehyde C7H6O2 0 122.1213 InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H [H]C(=O)c1ccccc1O chebi:16008 SMQUZDBALVYZAC-UHFFFAOYSA-N MNXM1595 tropinone C8H14NO 1 140.2023 InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+ C[NH+]1[C@H]2CC[C@@H]1CC(=O)C2 chebi:57851 QQXLDOJGLXJCSE-KNVOCYPGSA-O MNXM1596 trypanothione C27H50N9O10S2 1 724.87 InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p+1/t16-,17-,18-,19-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O chebi:58290 PHDOXVGRXXAYEB-VJANTYMQSA-O MNXM1598 ureidoglycine C3H7N3O3 0 133.106 InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9) NC(=O)NC([NH3+])C([O-])=O chebi:57714 VTFWFHCECSOPSX-UHFFFAOYSA-N MNXM1599 (R)-carvone C10H14O 0 150.2176 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1 CC(=C)[C@@H]1CC=C(C)C(=O)C1 chebi:15400 ULDHMXUKGWMISQ-SECBINFHSA-N MNXM1600 (1R,5S)-carveol C10H16O 0 152.2334 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m0/s1 CC(=C)[C@H]1CC=C(C)[C@H](O)C1 chebi:15388 BAVONGHXFVOKBV-VHSXEESVSA-N MNXM1601 (2-trans,4-cis)-deca-2,4-dienoyl-CoA C31H46N7O17P3S -4 913.722 InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1 CCCCC\C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:29119 FASAKYLWSRDQOH-IMVFQKDNSA-J MNXM1602 (2S)-2-isopropyl-3-oxosuccinate C7H8O5 -2 172.1365 InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-/m0/s1 CC(C)[C@H](C([O-])=O)C(=O)C([O-])=O chebi:17214 HIIZAGQWABAMRR-BYPYZUCNSA-L MNXM1603 (2S)-flavanone C15H12O2 0 224.2546 InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m0/s1 O=C1C[C@H](Oc2ccccc12)c1ccccc1 chebi:15606 ZONYXWQDUYMKFB-HNNXBMFYSA-N MNXM1604 (d)CMP, TMP, (d)UMP NA NA NA reactome:500347 NA MNXM1605 (deoxy)cytidine, thymidine, (deoxy)uridine NA NA NA reactome:500346 NA MNXM1606 (1E,2S)-2-methylbutanal oxime C5H11NO 0 101.1469 InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4+/t5-/m0/s1 [H]\C(=N/O)[C@@H](C)CC chebi:134628 SEWWFHKIKWFJNV-WHEKYOLUSA-N MNXM1607 crotono-betaine C7H13NO2 0 143.1836 InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+ C[N+](C)(C)C\C=C\C([O-])=O chebi:17237 GUYHPGUANSLONG-SNAWJCMRSA-N MNXM1608 (R)-malate C4H4O5 -2 132.0727 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1 O[C@H](CC([O-])=O)C([O-])=O chebi:15588 BJEPYKJPYRNKOW-UWTATZPHSA-L MNXM1609 (S)-1-phenylethanol C8H10O 0 122.1644 InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1 C[C@H](O)c1ccccc1 chebi:16346 WAPNOHKVXSQRPX-ZETCQYMHSA-N MNXM1610 (S)-canadine C20H21NO4 0 339.385 InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1 [H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21 chebi:16592 VZTUIEROBZXUFA-INIZCTEOSA-N MNXM1611 (S)-malyl-CoA C25H35N7O20P3S -5 878.569 InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-5/t12-,13+,17+,18+,19-,23+/m0/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C([O-])=O chebi:57317 HJQWLHMLMCDAEL-ZTGLTYRUSA-I MNXM1612 1-O-(1Z-alkenyl)-sn-glycero-3-phosphocholine C10H21NO6PR 0 C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO\C=C/[*] chebi:77287 MNXM1613 a 1-O-alkyl-2-acetyl-sn-glycerol C5H9O4R 0 CC(=O)O[C@@H](CO)CO[*] chebi:16291 MNXM1614 1-O-alkyl-sn-glycero-3-phosphate C3H6O6PR -2 O[C@H](CO[*])COP([O-])([O-])=O chebi:58014 MNXM1615 1-methylpyrrolinium C5H10N 1 84.1391 InChI=1S/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3/q+1 C[N+]1=CCCC1 chebi:27435 FDWZAOGDOVQOLD-UHFFFAOYSA-N MNXM1616 1-O-trans-cinnamoyl-beta-D-glucopyranose C15H18O7 0 310.2992 InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1 OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:16279 CJGRGYBLAHPYOM-HOLMNUNMSA-N MNXM1617 1-pyrroline-5-carboxylate C5H6NO2 -1 112.1072 InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1 [O-]C(=O)C1CCC=N1 chebi:15893 DWAKNKKXGALPNW-UHFFFAOYSA-M MNXM1618 10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate C22H34O3 0 346.5036 InChI=1S/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1 [H][C@]12CCC(C)=C([C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C chebi:50436 BMPKIAPYMZISRD-PQTWGXLHSA-N MNXM1619 15-oxo-prostaglandin E2 C20H29O5 -1 349.4418 InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,19-/m1/s1 CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O chebi:57400 YRTJDWROBKPZNV-KMXMBPPJSA-M MNXM1620 1D-myo-inositol 1,4,5,6-tetrakisphosphate C6H8O18P4 -8 492.0164 InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m1/s1 O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O chebi:57627 MRVYFOANPDTYBY-YORTWTKJSA-F MNXM1621 1',3'-bis-[1-acyl-sn-glycero-3-phospho]-glycerol C11H18O15P2R2 -2 O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O chebi:75137 MNXM1622 2,3,5,6-tetrachlorohydroquinone C6Cl4O2 -2 245.876 InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H/p-2 [O-]c1c(Cl)c(Cl)c([O-])c(Cl)c1Cl chebi:57994 STOSPPMGXZPHKP-UHFFFAOYSA-L MNXM1623 4-hydroxy-2-oxoheptanedioate C7H8O6 -2 188.1359 InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/p-2 OC(CCC([O-])=O)CC(=O)C([O-])=O chebi:73036 HNOAJOYERZTSNK-UHFFFAOYSA-L MNXM1624 2-O-(alpha-D-mannosyl)-D-glycerate C9H15O9 -1 267.2105 InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7+,9-/m1/s1 OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O chebi:57541 DDXCFDOPXBPUJC-SAYMMRJXSA-M MNXM1625 (2R)-2-amino-4-oxopentanoate C5H9NO3 0 131.1299 InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1 CC(=O)C[C@@H]([NH3+])C([O-])=O chebi:134102 QUCHWTCTBHQQDU-SCSAIBSYSA-N MNXM1626 2-C-methyl-D-erythritol 4-phosphate C5H11O7P -2 214.1115 InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m1/s1 C[C@](O)(CO)[C@H](O)COP([O-])([O-])=O chebi:58262 XMWHRVNVKDKBRG-UHNVWZDZSA-L MNXM1627 2-dehydro-3-deoxy-D-galactonate C6H9O6 -1 177.1326 InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m1/s1 OC[C@@H](O)[C@H](O)CC(=O)C([O-])=O chebi:57989 WPAMZTWLKIDIOP-NQXXGFSBSA-M MNXM1628 2-hydroxy-5-carboxymethylmuconate semialdehyde C8H6O6 -2 198.1307 InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/p-2/b5-1-,6-2- [H]C(=O)C(\CC([O-])=O)=C/C=C(\O)C([O-])=O chebi:58030 NLXIEJRQAIHYPN-IOBHVTPZSA-L MNXM1629 2-hydroxybenzoyl-CoA C28H36N7O18P3S -4 883.61 InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O chebi:67148 YTKKDFTVSNSVEE-TYHXJLICSA-J MNXM1630 2-hydroxyethane-1-sulfonate C2H5O4S -1 125.124 InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/p-1 OCCS([O-])(=O)=O chebi:61904 SUMDYPCJJOFFON-UHFFFAOYSA-M MNXM1631 3''-deamino-3''-oxonicotianamine C12H17N2O7 -1 301.2731 InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-/m0/s1 [O-]C(=O)[C@H](CC[NH+]1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O chebi:58685 PSBHIGYNXQIUQY-YUMQZZPRSA-M MNXM1632 3',5'-di-O-methyltricetin C17H13O7 -1 329.2815 InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3/p-1 COc1cc(cc(OC)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1 chebi:60016 HRGUSFBJBOKSML-UHFFFAOYSA-M MNXM1633 3,4-dihydroxymandelaldehyde C8H8O4 0 168.1467 InChI=1S/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H [H]C(=O)C(O)c1ccc(O)c(O)c1 chebi:27852 YUGMCLJIWGEKCK-UHFFFAOYSA-N MNXM1634 3-(3-hydroxyphenyl)propanoate C9H9O3 -1 165.1665 InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/p-1 Oc1cccc(CCC([O-])=O)c1 chebi:57277 QVWAEZJXDYOKEH-UHFFFAOYSA-M MNXM1635 3-(all-trans-octaprenyl)benzene-1,2-diol C46H70O2 0 655.0468 InChI=1S/C46H70O2/c1-10-36(2)19-11-20-37(3)21-12-22-38(4)23-13-24-39(5)25-14-26-40(6)27-15-28-41(7)29-16-30-42(8)31-17-32-43(9)35-44-33-18-34-45(47)46(44)48/h10,18,20,22,24,26,28,30,32-34,47-48H,11-17,19,21,23,25,27,29,31,35H2,1-9H3/b36-10+,37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ [H]C(\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C)c1cccc(O)c1O chebi:1233 YGTMSXVYLRCOLD-MGDAWYEDSA-N MNXM1636 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoate C9H11O4 -1 183.1818 InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m1/s1 O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O chebi:60087 RKDFGWAXBBGKMR-APPZFPTMSA-M MNXM1637 3-dehydrocarnitine C7H13NO3 0 159.183 InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3 C[N+](C)(C)CC(=O)CC([O-])=O chebi:57885 YNOWULSFLVIUDH-UHFFFAOYSA-N MNXM1638 3-hydroxy-3-methyl-2-oxobutanoate C5H7O4 -1 131.1072 InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1 CC(C)(O)C(=O)C([O-])=O chebi:11812 DNOPJXBPONYBLB-UHFFFAOYSA-M MNXM1639 3-hydroxyphenylacetate C8H7O3 -1 151.1399 InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 Oc1cccc(CC([O-])=O)c1 chebi:58149 FVMDYYGIDFPZAX-UHFFFAOYSA-M MNXM1641 4-CDP-2-C-methyl-D-erythritol 2-phosphate C14H22N3O17P3 -4 597.2579 InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/p-4/t7-,8-,10-,11-,12-,14+/m1/s1 C[C@@](CO)(OP([O-])([O-])=O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O chebi:57919 HTJXTKBIUVFUAR-XHIBXCGHSA-J MNXM1642 4-CDP-2-C-methyl-D-erythritol C14H23N3O14P2 -2 519.2927 InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-2/t7-,8-,10-,11-,12-,14+/m1/s1 C[C@](O)(CO)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O chebi:57823 YFAUKWZNPVBCFF-XHIBXCGHSA-L MNXM1643 5-methyl-5,6,7,8-tetrahydromethanopterin C31H44N6O16P -3 787.6871 InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,34,35,36,45)/p-3/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1 [H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C chebi:58116 SWBKYDXMQNCIAW-ZQPYBXQSSA-K MNXM1644 6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-O-acyl-1-phosphatidyl-1D-myo-inositol chebi:53056 MNXM1645 7,8-dihydroneopterin 3'-phosphate C9H12N5O7P -2 333.1957 InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1 Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])([O-])=O chebi:58762 PLSQMGZYOGSOCE-XINAWCOVSA-L MNXM1646 7alpha,25-dihydroxycholesterol C27H46O3 0 418.6523 InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O chebi:37623 BQMSKLCEWBSPPY-IKVTXIKFSA-N MNXM1648 ADP-D-glycero-beta-D-manno-heptose C17H25N5O16P2 -2 617.3529 InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1 [H][C@@]1(O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO chebi:59967 KMSFWBYFWSKGGR-FQBROAFUSA-L MNXM1649 alpha-D-GlcN-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group C29H48NO24R 0 [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](-*)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C([O-])=O chebi:63811 MNXM1650 alpha-D-GlcN-(1->4)-beta-D-IdoA2S-(1->4)-alpha-D-GlcNS3S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group C41H63N2O43S3R -4 [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](OS([O-])(=O)=O)[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](-*)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)[C@H](NS([O-])(=O)=O)[C@H]2OS([O-])(=O)=O)O[C@@H]1C([O-])=O chebi:63806 MNXM1651 benzene C6H6 0 78.1118 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H c1ccccc1 chebi:16716 UHOVQNZJYSORNB-UHFFFAOYSA-N MNXM1652 beta-D-GalNAc-(1->4)-beta-D-IdoA-(1->3)-beta-D-GalNAc4S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group C45H68N2O39SR -3 CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](-*)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)O[C@H](CO)[C@@H]2OS([O-])(=O)=O)O[C@@H]1C([O-])=O chebi:63516 MNXM1653 hexanoate C6H11O2 -1 115.1509 InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1 CCCCCC([O-])=O chebi:17120 FUZZWVXGSFPDMH-UHFFFAOYSA-M MNXM1656 copper atom Cu 0 63.546 InChI=1S/Cu [Cu] chebi:28694 RYGMFSIKBFXOCR-UHFFFAOYSA-N MNXM1657 cyclohexa-1,5-diene-1-carbonyl-CoA C28H38N7O17P3S -4 869.627 InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1 chebi:57374 IHXBZDHPKCDGKN-TYHXJLICSA-J MNXM1658 cyclopentanone C5H8O 0 84.1164 InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 O=C1CCCC1 chebi:16486 BGTOWKSIORTVQH-UHFFFAOYSA-N MNXM1659 D-arabino-hex-3-ulose 6-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,6-/m1/s1 OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O chebi:58542 UZYFNQCWJLIAKE-ZMIZWQJLSA-L MNXM1660 D-fructuronate C6H9O7 -1 193.132 InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6?/m1/s1 OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O chebi:59863 PTCIWUZVDIQTOW-XDJBDKDSSA-M MNXM1661 D-glycero-beta-D-manno-heptose 1-phosphate C7H13O10P -2 288.147 InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1 [H][C@@]1(O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO chebi:61593 KMEJCSKJXSBBAN-QTNLNCNHSA-L MNXM1662 D-ribitol 5-phosphate C5H11O8P -2 230.1109 InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 OC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O chebi:57695 VJDOAZKNBQCAGE-LMVFSUKVSA-L MNXM1663 dihydrolipoylprotein chebi:16194 MNXM1665 Dolp U C1025H1670O40P10 NA bigg:dolp_U NA MNXM1666 dTDP-D-galactose(2-) C16H24N2O16P2 -2 562.3142 InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-2/t7-,8+,9+,10+,11-,12-,13+,15?/m0/s1 Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O chebi:57275 YSYKRGRSMLTJNL-VXZFDXESSA-L MNXM1667 galactitol 1-phosphate C6H13O9P -2 260.1369 InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m1/s1 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP([O-])([O-])=O chebi:60083 GACTWZZMVMUKNG-DPYQTVNSSA-L MNXM1668 gamma-L-glutamylputrescine C9H20N3O3 1 218.2729 InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+1/t7-/m0/s1 [NH3+]CCCCNC(=O)CC[C@H]([NH3+])C([O-])=O chebi:58731 WKGTVHGVLRCTCF-ZETCQYMHSA-O MNXM1669 Histone N6-methyl-L-lysine C8H15N3O2R2 0 NA seed:cpd12372 MNXM1670 3-methylbutanol C5H12O 0 88.1482 InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 CC(C)CCO chebi:15837 PHTQWCKDNZKARW-UHFFFAOYSA-N MNXM1671 itaconyl-CoA C26H35N7O19P3S -5 874.581 InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t14-,18-,19-,20+,24-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C([O-])=O chebi:57381 NFVGYLGSSJPRKW-CITAKDKDSA-I MNXM1672 kaempferol C15H9O6 -1 285.2289 InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H/p-1 Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1[O-] chebi:58573 IYRMWMYZSQPJKC-UHFFFAOYSA-M MNXM1674 L-arabinono-1,4-lactone C5H8O5 0 148.114 InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1 OC[C@@H]1OC(=O)[C@H](O)[C@H]1O chebi:17100 CUOKHACJLGPRHD-YVZJFKFKSA-N MNXM1675 L-rhamnulose 1-phosphate C6H11O8P -2 242.1216 InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6+/m0/s1 C[C@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O chebi:58313 KNYGWWDTPGSEPD-OTWZMJIISA-L MNXM1676 L-selenomethionine C5H11NO2Se 0 196.11 InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C[Se]CC[C@H]([NH3+])C([O-])=O chebi:62621 RJFAYQIBOAGBLC-BYPYZUCNSA-N MNXM1677 L-threonate C4H7O5 -1 135.0959 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m0/s1 OC[C@H](O)[C@@H](O)C([O-])=O chebi:57561 JPIJQSOTBSSVTP-STHAYSLISA-M MNXM1678 (-)-medicarpin C16H14O4 0 270.28 InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1 [H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1cc(OC)ccc21 chebi:100 NSRJSISNDPOJOP-BBRMVZONSA-N MNXM1679 N(8)-acetylspermidine C9H23N3O 2 189.2973 InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2 CC(=O)NCCCC[NH2+]CCC[NH3+] chebi:58535 FONIWJIDLJEJTL-UHFFFAOYSA-P MNXM1680 N,N'-diacetylchitobiose C16H28N2O11 0 424.4003 InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1 CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O chebi:28681 CDOJPCSDOXYJJF-CBTAGEKQSA-N MNXM1681 N-hydroxy-L-tyrosine C9H10NO4 -1 196.1805 InChI=1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/p-1/t8-/m0/s1 ON[C@@H](Cc1ccc(O)cc1)C([O-])=O chebi:58547 CNIUEVQJABPUIJ-QMMMGPOBSA-M MNXM1682 oligophosphate chebi:16529 MNXM1683 phosphonate HO3P -2 79.981 InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2 [H]P([O-])([O-])=O chebi:16215 ABLZXFCXXLZCGV-UHFFFAOYSA-L MNXM1684 sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-) C23H39O6P -2 442.527 InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/p-2/b20-11+,21-13+,22-15+/t23-/m0/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O chebi:57677 BJLPWUCPFAJINB-UAQSTNRTSA-L MNXM1686 indole-3-ethanol C10H11NO 0 161.2004 InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 OCCc1c[nH]c2ccccc12 chebi:17890 MBBOMCVGYCRMEA-UHFFFAOYSA-N MNXM1687 tuberculosinyl diphosphate C20H33O7P2 -3 447.421 InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t16-,18+,20+/m0/s1 [H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O chebi:58822 BPSHPRCHMGHBGC-AHKHSGQUSA-K MNXM1688 UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine C20H26N3O19P2 -3 674.3783 InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 CC(=O)N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C([O-])=O chebi:68483 BEGZZYPUNCJHKP-DBYWSUQTSA-K MNXM1690 (1R,2S)-1,2-dihydronaphthalene-1,2-diol C10H10O2 0 162.1852 InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1 O[C@H]1C=Cc2ccccc2[C@H]1O chebi:44343 QPUHWUSUBHNZCG-VHSXEESVSA-N MNXM1691 (1S,2S,4R)-endo-fenchol C10H18O 0 154.2493 InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1 CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1O chebi:15405 IAIHUHQCLTYTSF-MRTMQBJTSA-N MNXM1692 (2-aminoethyl)phosphonate C2H8NO3P 0 125.0636 InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) [NH3+]CCP(O)([O-])=O chebi:57418 QQVDJLLNRSOCEL-UHFFFAOYSA-N MNXM1693 (2E,4Z)-2-hydroxy-6-oxononadienedioate C9H8O6 -2 212.1573 InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1-,7-3+ O\C(=C\C=C/C(=O)CCC([O-])=O)C([O-])=O chebi:61449 RFENOVFRMPRRJI-AFCKVHGPSA-L MNXM1694 (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate C7H7O7 -3 203.1279 InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1 C[C@@](O)([C@H](CC([O-])=O)C([O-])=O)C([O-])=O chebi:57429 HHKPKXCSHMJWCF-WVBDSBKLSA-K MNXM1695 (4S)-perillyl alcohol C10H16O 0 152.2334 InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1 CC(=C)[C@H]1CCC(CO)=CC1 chebi:10782 NDTYTMIUWGWIMO-SNVBAGLBSA-N MNXM1697 (R)-1-aminopropan-2-yl phosphate C3H9NO4P -1 154.0822 InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m1/s1 C[C@H](C[NH3+])OP([O-])([O-])=O chebi:58563 YBOLZUJJGUZUDC-GSVOUGTGSA-M MNXM1698 (R)-mandelate C8H7O3 -1 151.1399 InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m1/s1 O[C@@H](C([O-])=O)c1ccccc1 chebi:32382 IWYDHOAUDWTVEP-SSDOTTSWSA-M MNXM1699 (R)-reticuline C19H24NO4 1 330.3976 InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m1/s1 COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O chebi:58144 BHLYRWXGMIUIHG-OAHLLOKOSA-O MNXM1700 a 1-acylglycerone 3-phosphate C4H4O7PR -2 [O-]P([O-])(=O)OCC(=O)COC([*])=O chebi:57534 MNXM1701 1-O-alkyl-sn-glycerol C3H7O3R 0 OC[C@H](O)CO[*] chebi:15850 MNXM1702 10-deacetylbaccatin III C29H36O10 0 544.5901 InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1 [H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C chebi:18193 YWLXLRUDGLRYDR-ZHPRIASZSA-N MNXM1703 16-hydroxytabersonine C21H25N2O3 1 353.4343 InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/t19-,20-,21-/m0/s1 [H][C@@]12[NH+]3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC chebi:58239 FXUFRJQCBVSCRZ-ACRUOGEOSA-O MNXM1704 1D-myo-inositol 2-(L-cysteiniumylamino)-2-deoxy-alpha-D-glucopyranoside C15H29N2O11S 1 445.462 InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/p+1/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1 [NH3+][C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O chebi:58887 ZGXSCMBZZVXWGF-BSEFFJTHSA-O MNXM1705 2-(1-hydroxyethyl)thiamine diphosphate C14H20N4O8P2S -2 466.344 InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-2 CC(O)c1sc(CCOP([O-])(=O)OP([O-])([O-])=O)c(C)[n+]1Cc1cnc(C)nc1N chebi:58939 RRUVJGASJONMDY-UHFFFAOYSA-L MNXM1706 2-isopropylmaleate C7H8O4 -2 156.1371 InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-2/b5-3- CC(C)C(=C\C([O-])=O)\C([O-])=O chebi:58085 NJMGRJLQRLFQQX-HYXAFXHYSA-L MNXM1707 2-methoxy-6-(all-trans-octaprenyl)phenol C47H72O2 0 669.0734 InChI=1S/C47H72O2/c1-11-37(2)20-12-21-38(3)22-13-23-39(4)24-14-25-40(5)26-15-27-41(6)28-16-29-42(7)30-17-31-43(8)32-18-33-44(9)36-45-34-19-35-46(49-10)47(45)48/h11,19,21,23,25,27,29,31,33-35,48H,12-18,20,22,24,26,28,30,32,36H2,1-10H3/b37-11+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+ [H]C(\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C)c1cccc(OC)c1O chebi:1235 MYNOBJRQIKYBRD-MGHGRUFNSA-N MNXM1708 2-methylpropanal oxime C4H9NO 0 87.1204 InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3+ [H]C(=NO)C(C)C chebi:17502 SYJPAKDNFZLSMV-HWKANZROSA-N MNXM1709 3-deoxy-D-glycero-2,5-hexodiulosonate C6H7O6 -1 175.1167 InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/p-1/t3-/m0/s1 OCC(=O)[C@@H](O)CC(=O)C([O-])=O chebi:29071 IBGYNIRCYXIAON-VKHMYHEASA-M MNXM1710 3-hydroxy-3-methylglutarate C6H8O5 -2 160.1258 InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2 CC(O)(CC([O-])=O)CC([O-])=O chebi:17325 NPOAOTPXWNWTSH-UHFFFAOYSA-L MNXM1711 3-methylbutanal C5H10O 0 86.1323 InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3 [H]C(=O)CC(C)C chebi:16638 YGHRJJRRZDOVPD-UHFFFAOYSA-N MNXM1712 4-aminophenol C6H7NO 0 109.1259 InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 Nc1ccc(O)cc1 chebi:17602 PLIKAWJENQZMHA-UHFFFAOYSA-N MNXM1713 4-deoxy-beta-D-gluc-4-enuronosyl-(1->3)-N-acetyl-D-galactosamine C14H20NO11 -1 378.3092 InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-1/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O chebi:57850 DLGJWSVWTWEWBJ-ZTVLJYEESA-M MNXM1714 5-amino-2-oxopentanoic acid zwitterion C5H9NO3 0 131.1299 InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9) [NH3+]CCCC(=O)C([O-])=O chebi:58802 BWHGMFYTDQEALD-UHFFFAOYSA-N MNXM1715 5-diphospho-1D-myo-inositol 1,2,3,4,6-pentakisphosphate C6H6O27P7 -13 726.9191 InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2+,3-,4-,5+,6+ [O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O chebi:58628 UPHPWXPNZIOZJL-KXXVROSKSA-A MNXM1716 9,9',15-tri-cis-zeta-carotene C40H60 0 540.9044 InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C\C=C(/C)\C=C\C=C(\C)CC\C=C(/C)CCC=C(C)C chebi:48717 BIWLELKAFXRPDE-LMARSQGMSA-N MNXM1717 9H-fluoren-9-one C13H8O 0 180.202 InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H O=C1c2ccccc2-c2ccccc12 chebi:17922 YLQWCDOCJODRMT-UHFFFAOYSA-N MNXM1718 abieta-7,13-dien-18-al C20H30O 0 286.4516 InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17-,18-,19-,20+/m0/s1 [H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CCC(=CC3=CC[C@@]12[H])C(C)C chebi:29509 HOFSYSONRIGEAC-LWYYNNOASA-N MNXM1719 acetophenone C8H8O 0 120.1485 InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 CC(=O)c1ccccc1 chebi:27632 KWOLFJPFCHCOCG-UHFFFAOYSA-N MNXM1720 aldehydo-D-ribose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1 [H]C(=O)[C@H](O)[C@H](O)[C@H](O)CO chebi:47014 PYMYPHUHKUWMLA-LMVFSUKVSA-N MNXM1721 all-trans-decaprenyl diphosphate C50H81O7P2 -3 856.1231 InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O chebi:60721 FSCYHDCTHRVSKN-CMVHWAPMSA-K MNXM1722 all-trans-heptaprenyl diphosphate C35H57O7P2 -3 651.772 InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O chebi:58206 LSJLEXWXRKTZAJ-YUIIPXGZSA-K MNXM1723 alpha-D-glucose 1,6-bisphosphate C6H10O12P2 -4 336.0861 InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5-,6-/m1/s1 O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H](OP([O-])([O-])=O)[C@@H]1O chebi:58392 RWHOZGRAXYWRNX-VFUOTHLCSA-J MNXM1725 beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp C28H47N2O24S -1 827.737 InChI=1S/C28H48N2O24S/c1-7(34)29-13-18(39)15(36)9(3-31)49-26(13)54-24-17(38)11(5-33)50-28(21(24)42)52-22-12(6-47-55(44,45)46)51-27(14(19(22)40)30-8(2)35)53-23-16(37)10(4-32)48-25(43)20(23)41/h9-28,31-33,36-43H,3-6H2,1-2H3,(H,29,34)(H,30,35)(H,44,45,46)/p-1/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-,22-,23+,24+,25?,26+,27+,28+/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)O[C@@H]2COS([O-])(=O)=O)[C@@H]1O chebi:63852 SGOGTNUMDHPCFF-DXEUWILZSA-M MNXM1726 beta-D-IdopA-(1->3)-beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Xylp C37H56NO35S -3 1106.893 InChI=1S/C37H59NO35S/c1-6(42)38-11-24(67-34-19(50)15(46)16(47)28(71-34)30(54)55)23(73-74(59,60)61)9(4-41)65-33(11)70-27-17(48)20(51)35(72-29(27)31(56)57)68-26-14(45)8(3-40)64-37(22(26)53)69-25-13(44)7(2-39)63-36(21(25)52)66-10-5-62-32(58)18(49)12(10)43/h7-29,32-37,39-41,43-53,58H,2-5H2,1H3,(H,38,42)(H,54,55)(H,56,57)(H,59,60,61)/p-3/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19+,20-,21-,22-,23+,24-,25+,26+,27+,28+,29+,32-,33+,34-,35-,36+,37+/m1/s1 CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5CO[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)C([O-])=O chebi:63873 JQNKZLWLZZKAFE-NUBKIDDFSA-K MNXM1727 Fuc1P NA NA NA reactome:6787542 NA MNXM1728 biochanin A C16H12O5 0 284.2635 InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O chebi:17574 WUADCCWRTIWANL-UHFFFAOYSA-N MNXM1729 CDP-D-glucose C15H23N3O16P2 -2 563.3022 InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1 Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1 chebi:58660 CGPHZDRCVSLMCF-RDKQLNKOSA-L MNXM1731 cis-1,2-dihydrobenzene-1,2-diol C6H8O2 0 112.1265 InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6+ O[C@H]1C=CC=C[C@H]1O chebi:16190 YDRSQRPHLBEPTP-OLQVQODUSA-N MNXM1734 D-galactonate C6H11O7 -1 195.1479 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m1/s1 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O chebi:12931 RGHNJXZEOKUKBD-MGCNEYSASA-M MNXM1735 D-galactopyranose 6-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m1/s1 OC1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O chebi:91004 NBSCHQHZLSJFNQ-SVZMEOIVSA-L MNXM1736 D-glycero-beta-D-manno-heptose 1,7-bisphosphate C7H12O13P2 -4 366.1121 InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7+/m1/s1 [H][C@@]1(O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O chebi:60208 LMTGTTLGDUACSJ-QTNLNCNHSA-J MNXM1737 D-xylono-1,5-lactone C5H8O5 0 148.114 InChI=1S/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1 O[C@@H]1COC(=O)[C@H](O)[C@H]1O chebi:15867 XXBSUZSONOQQGK-FLRLBIABSA-N MNXM1738 deoxyamidinoproclavaminate C9H16N4O3 0 228.2483 InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1 NC(=[NH2+])NCCC[C@H](N1CCC1=O)C([O-])=O chebi:57303 UYADDEKIZFRINK-LURJTMIESA-N MNXM1739 dihydroclavaminate C8H12N2O4 0 200.1919 InChI=1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1 [H][C@]12CC(=O)N1[C@@H]([C@@H](CC[NH3+])O2)C([O-])=O chebi:57301 BONQGFBLZGPXMG-PIYBLCFFSA-N MNXM1741 24-methylene-5alpha-cholest-8-en-3beta-ol C28H46O 0 398.6642 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C chebi:17038 SLQKYSPHBZMASJ-QKPORZECSA-N MNXM1742 D-fructosyl-L-lysine C12H25N2O7 1 309.3356 InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10+,11+/m0/s1 [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O chebi:61393 BFSYFTQDGRDJNV-AYHFEMFVSA-O MNXM1743 (1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,11,13-14,16H,5,7-8,10H2,1-4H3/b11-9+,12-6+/t13-,14+/m0/s1 C[C@H]1CC\C=C(C)\CC[C@H](\C=C\1)C(C)(C)O chebi:46734 ZVZPKUXZGROCDB-IFRRKGDKSA-N MNXM1744 hydroxyacetone C3H6O2 0 74.0785 InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3 CC(=O)CO chebi:27957 XLSMFKSTNGKWQX-UHFFFAOYSA-N MNXM1745 imidazole-4-acetaldehyde C5H6N2O 0 110.1139 InChI=1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7) O=CCc1c[nH]cn1 chebi:27398 MQSRGWNVEZRLDK-UHFFFAOYSA-N MNXM1746 (indol-3-yl)acetonitrile C10H8N2 0 156.1839 InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 N#CCc1c[nH]c2ccccc12 chebi:17566 DMCPFOBLJMLSNX-UHFFFAOYSA-N MNXM1747 itaconate C5H4O4 -2 128.084 InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2 [O-]C(=O)CC(=C)C([O-])=O chebi:17240 LVHBHZANLOWSRM-UHFFFAOYSA-L MNXM1748 L-fuculose C6H12O5 0 164.1565 InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1 C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO chebi:17617 QZNPNKJXABGCRC-LFRDXLMFSA-N MNXM1749 L-fuculose 1-phosphate C6H11O8P -2 242.1216 InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6-/m0/s1 C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O chebi:57846 KNYGWWDTPGSEPD-LFRDXLMFSA-L MNXM1750 L-rhamnulose C6H12O5 0 164.1565 InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6-/m0/s1 C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO chebi:17897 QZNPNKJXABGCRC-FUTKDDECSA-N MNXM1754 lipid IVA C68H126N2O23P2 -4 1401.6774 InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/p-4/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC chebi:58603 KVJWZTLXIROHIL-QDORLFPLSA-J MNXM1755 methylmenaquinone 7 C47H66O2 662 NA seed:cpd17027 MNXM1756 N(2)-(3-carboxylatopropionyl)-L-arginine(1-) C10H17N4O5 -1 273.2663 InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-1/t6-/m0/s1 NC(=[NH2+])NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O chebi:58241 UMOXFSXIFQOWTD-LURJTMIESA-M MNXM1757 N-(3-carboxylatopropanoyl)-L-glutamate(3-) C9H10NO7 -3 244.1798 InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t5-/m0/s1 [O-]C(=O)CC[C@H](NC(=O)CCC([O-])=O)C([O-])=O chebi:58763 JCNBNOQGFSXOML-YFKPBYRVSA-K MNXM1758 N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine C14H24N3O6S -1 362.422 InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-1/t8-,9-,11+/m0/s1 CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O chebi:58572 BYEIJZFKOAXBBV-ATZCPNFKSA-M MNXM1759 N-acetyl-LL-2,6-diaminopimelate C9H15N2O5 -1 231.2263 InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-,7-/m0/s1 CC(=O)N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O chebi:58767 KYVLWJXMCBZDRL-BQBZGAKWSA-M MNXM1760 N-carbamoylsarcosine C4H7N2O3 -1 131.1105 InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)/p-1 CN(CC([O-])=O)C(N)=O chebi:57490 SREKYKXYSQMOIB-UHFFFAOYSA-M MNXM1761 N-isopropylammelide C6H10N4O2 0 170.1692 InChI=1S/C6H10N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H3,7,8,9,10,11,12) CC(C)Nc1nc(O)nc(O)n1 chebi:17247 DBFMBHXVWIURSV-UHFFFAOYSA-N MNXM1762 N-methylhydantoin C4H6N2O2 0 114.1026 InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8) CN1CC(=O)NC1=O chebi:16354 RHYBFKMFHLPQPH-UHFFFAOYSA-N MNXM1763 N-succinyl-L-glutamic 5-semialdehyde(2-) C9H11NO6 -2 229.1878 InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 [O-]C(=O)CCC(=O)N[C@@H](CCC=O)C([O-])=O chebi:58520 XTOKIEIBKARFSZ-LURJTMIESA-L MNXM1765 OCT1 substrates NA NA NA reactome:549250 NA MNXM1766 OCT2 substrates NA NA NA reactome:549237 NA MNXM1768 Octadecynoyl CoA n C182CoA C39H62N7O17P3S -4 NA bigg:ocdycacoa NA MNXM1769 1,3,5-trihydroxybenzene C6H6O3 0 126.11 InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H Oc1cc(O)cc(O)c1 chebi:16204 QCDYQQDYXPDABM-UHFFFAOYSA-N MNXM1771 Phosphatidylglycerol (didodecanoyl, n-C12:0) C30H58O10P1 -1 NA bigg:pg120 NA MNXM1773 Phosphatidylglycerol (dioctadec-11-enoyl, n-C18:1) C42H78O10P1 -1 NA bigg:pg181 NA MNXM1774 3,7,11,15-tetramethylhexadecanoate C20H39O2 -1 311.523 InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/p-1 CC(C)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O chebi:37257 RLCKHJSFHOZMDR-UHFFFAOYSA-M MNXM1775 1,2,3-trihydroxybenzene C6H6O3 0 126.11 InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H Oc1cccc(O)c1O chebi:16164 WQGWDDDVZFFDIG-UHFFFAOYSA-N MNXM1777 S-(5-deoxy-D-ribos-5-yl)-L-homocysteine C9H17NO6S 0 267.299 InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1 [NH3+][C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C([O-])=O chebi:58195 IQFWYNFDWRYSRA-BLELIYKESA-N MNXM1778 sym-homospermidine C8H24N3 3 162.2946 InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3 [NH3+]CCCC[NH2+]CCCC[NH3+] chebi:57811 UODZHRGDSPLRMD-UHFFFAOYSA-Q MNXM1779 taurochenodeoxycholate C26H44NO6S -1 498.696 InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS([O-])(=O)=O chebi:9407 BHTRKEVKTKCXOH-BJLOMENOSA-M MNXM1780 taxa-4,11-diene C20H32 0 272.4681 InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1 [H][C@]12CCC(C)=C(CC[C@]3(C)CCC=C(C)[C@@]3([H])C1)C2(C)C chebi:30037 FRJSECSOXKQMOD-HQRMLTQVSA-N MNXM1781 tetrathionate O6S4 -2 224.257 InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2 [O-]S(=O)(=O)SSS([O-])(=O)=O chebi:15226 HPQYKCJIWQFJMS-UHFFFAOYSA-L MNXM1783 ubiquinone-6 C39H58O4 0 590.8754 InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+ COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O chebi:52971 GXNFPEOUKFOTKY-LPHQIWJTSA-N MNXM1784 UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose C17H23N3O16P2 -2 587.3236 InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1 C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O chebi:60101 XBILTLYIKDPORV-QEEJMIEASA-L MNXM1785 UDP-2-acetamido-2,6-dideoxy-beta-D-gluco-hex-4-ulose C17H23N3O16P2 -2 587.3236 InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8-,10-,12-,13-,14-,15-,16+/m1/s1 C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O chebi:58302 XBILTLYIKDPORV-UZBREDNWSA-L MNXM1786 UDP-4-amino-4-deoxy-beta-L-arabinose C14H22N3O15P2 -1 534.2837 InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/p-1/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 [NH3+][C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O chebi:58708 GWBAKYBSWHQNMQ-IAZOVDBXSA-M MNXM1787 (6R)-isoperitenone C10H14O 0 150.2176 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m1/s1 [H][C@@]1(CCC(C)=CC1=O)C(C)=C chebi:15408 SEZLYIWMVRUIKT-SECBINFHSA-N MNXM1788 (1R,2R,3R)-prephytoene diphosphate C40H65O7P2 -3 719.8891 InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/p-3/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:58011 RVCNKTPCHZNAAO-UZDKSQMHSA-K MNXM1790 (6E)-8-oxogeranial C10H14O2 0 166.217 InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+ C\C(CC\C=C(/C)C=O)=C/C=O chebi:64239 GRHWFPUCRVCMRY-TXFIJWAUSA-N MNXM1791 (S)-6-hydroxynicotine C10H15N2O 1 179.2384 InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m0/s1 [H][C@]1(CCC[NH+]1C)c1ccc(O)nc1 chebi:58182 ATRCOGLZUCICIV-VIFPVBQESA-O MNXM1792 2-methyl-cis-aconitate C7H5O6 -3 185.1126 InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3- C\C(C([O-])=O)=C(/CC([O-])=O)C([O-])=O chebi:57872 NUZLRKBHOBPTQV-ARJAWSKDSA-K MNXM1793 11-cis-retinal C20H28O 0 284.4357 InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+ C/C(/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O chebi:16066 NCYCYZXNIZJOKI-IOUUIBBYSA-N MNXM1794 2',3,4,4',6'-pentahydroxychalcone C15H11O6 -1 287.2448 InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/p-1/b4-2+ [H]C(=C([H])c1ccc(O)c(O)c1)C(=O)c1c(O)cc(O)cc1[O-] chebi:77621 CRBYNQCDRNZCNX-DUXPYHPUSA-M MNXM1795 2'-hydroxyformononetin C16H11O5 -1 283.2561 InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3/p-1 COc1ccc(c(O)c1)-c1coc2cc([O-])ccc2c1=O chebi:77687 XKHHKXCBFHUOHM-UHFFFAOYSA-M MNXM1796 2-methyleneglutarate C6H6O4 -2 142.1105 InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/p-2 [O-]C(=O)CCC(=C)C([O-])=O chebi:58056 CWNNYYIZGGDCHS-UHFFFAOYSA-L MNXM1799 3-(3-hydroxyphenyl)-(2E)-propenoate C9H7O3 -1 163.1506 InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1/b5-4+ Oc1cccc(\C=C\C([O-])=O)c1 chebi:47928 KKSDGJDHHZEWEP-SNAWJCMRSA-M MNXM1800 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde C7H4O6 -2 184.1042 InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b4-1+,5-3+ O\C(=C\C(=C/C=O)\C([O-])=O)C([O-])=O chebi:58358 YOMOLPRSDGXHCY-CLLRDSTBSA-L MNXM1801 4-chlorophenylacetate C8H6ClO2 -1 169.586 InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1 [O-]C(=O)Cc1ccc(Cl)cc1 chebi:16237 CDPKJZJVTHSESZ-UHFFFAOYSA-M MNXM1802 4-hydroxy-L-threonine C4H9NO4 0 135.1186 InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1 [NH3+][C@@H]([C@H](O)CO)C([O-])=O chebi:60904 JBNUARFQOCGDRK-GBXIJSLDSA-N MNXM1803 4-hydroxylamino-2,6-dinitrotoluene C7H7N3O5 0 213.1476 InChI=1S/C7H7N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3,8,11H,1H3 Cc1c(cc(NO)cc1[N+]([O-])=O)[N+]([O-])=O chebi:20408 HTTDEAQRSCMCQS-UHFFFAOYSA-N MNXM1804 4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol C28H46O 0 398.6642 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C chebi:1949 FOUJWBXBKVVHCJ-YIJYGBTNSA-N MNXM1805 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate C5H5N4O5 -1 201.1175 InChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/p-1 NC(=O)NC1=NC(=O)NC1(O)C([O-])=O chebi:58639 WHKYNCPIXMNTRQ-UHFFFAOYSA-M MNXM1806 6-phospho-5-dehydro-2-deoxy-D-gluconate C6H8O9P -3 255.0977 InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3/t3-,6+/m1/s1 O[C@H](CC([O-])=O)[C@H](O)C(=O)COP([O-])([O-])=O chebi:57949 OLUPOJQIFXQXIT-CVYQJGLWSA-K MNXM1807 9beta-pimara-7,15-diene C20H32 0 272.4681 InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19-,20-/m1/s1 [H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C=C chebi:50067 VCOVNILQQQZROK-PIKOESSRSA-N MNXM1808 abieta-7,13-dien-18-ol C20H32O 0 288.4675 InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1 [H][C@]12CCC(=CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C chebi:29510 GQRUHVMVWNKUFW-LWYYNNOASA-N MNXM1809 Alkylated DNA with 3-methylcytosine NA NA NA reactome:113679 NA MNXM1810 all-trans-4,4'-diapolycopene C30H40 0 400.6386 InChI=1S/C30H40/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-24H,1-8H3/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ CC(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C chebi:62449 HGWBSMBLLOMJGT-DADBORHESA-N MNXM1811 amidinoproclavaminate C9H16N4O4 0 244.2477 InChI=1S/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12)/t5-,7+/m1/s1 NC(=[NH2+])NCC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O chebi:58647 MPNWPLYZGCKKFY-VDTYLAMSSA-N MNXM1812 benzylpenicillin(1-) C16H17N2O4S -1 333.383 InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O chebi:51354 JGSARLDLIJGVTE-MBNYWOFBSA-M MNXM1813 beta-D-GalNAc-(1->4)-beta-D-IdoA2S-(1->3)-beta-D-GalNAc4S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group C45H67N2O42S2R -4 CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](OS([O-])(=O)=O)[C@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](-*)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)O[C@H](CO)[C@@H]2OS([O-])(=O)=O)O[C@@H]1C([O-])=O chebi:63517 MNXM1814 beta-D-IdoA-(1->4)-alpha-D-GlcNS3S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group C35H52NO36S2R -4 OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](-*)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@@H](O)[C@@H]5O)C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]4NS([O-])(=O)=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O chebi:63809 MNXM1815 calycosin C16H11O5 -1 283.2561 InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3/p-1 COc1ccc(cc1O)-c1coc2cc([O-])ccc2c1=O chebi:77992 ZZAJQOPSWWVMBI-UHFFFAOYSA-M MNXM1816 chloroacetaldehyde C2H3ClO 0 78.498 InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2 [H]C(=O)CCl chebi:27871 QSKPIOLLBIHNAC-UHFFFAOYSA-N MNXM1818 columbamine C20H20NO4 1 338.3766 InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1 COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1O chebi:15920 YYFOFDHQVIODOQ-UHFFFAOYSA-O MNXM1819 D-glutamine C5H10N2O3 0 146.1445 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 NC(=O)CC[C@@H]([NH3+])C([O-])=O chebi:58000 ZDXPYRJPNDTMRX-GSVOUGTGSA-N MNXM1820 D-ribitol C5H12O5 0 152.1458 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- OC[C@H](O)[C@H](O)[C@H](O)CO chebi:15963 HEBKCHPVOIAQTA-ZXFHETKHSA-N MNXM1821 dihydrosanguinarine C20H15NO4 0 333.3374 InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3 CN1Cc2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12 chebi:17209 CIUHLXZTZWTVFL-UHFFFAOYSA-N MNXM1822 dimethylmaleate C6H6O4 -2 142.1105 InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/p-2/b4-3- C\C(=C(/C)C([O-])=O)C([O-])=O chebi:17081 CGBYBGVMDAPUIH-ARJAWSKDSA-L MNXM1825 ent-7alpha-hydroxykaur-16-en-19-oate C20H29O3 -1 317.443 InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20+/m1/s1 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](O)C[C@]1([H])[C@@](C)(CCC[C@@]21C)C([O-])=O chebi:57298 KMLXVEXJZSTMBV-YDIYEOSVSA-M MNXM1829 GDP-alpha-D-rhamnose C16H23N5O15P2 -2 587.3269 InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:58224 LQEBEXMHBLQMDB-GDJBGNAASA-L MNXM1830 germacra-1(10),4,11(13)-trien-12-oate C15H21O2 -1 233.3266 InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/p-1/b11-5+,12-8+/t14-/m1/s1 C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C([O-])=O chebi:61301 IBJVPIJUFFVDBS-JBMXZMKISA-M MNXM1831 germacra-1(10),4,11(13)-trien-12-ol C15H24O 0 220.3505 InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)CO chebi:62090 NDZJCEAHBZKIDU-KGSGWQTPSA-N MNXM1832 gibberellin A1 C19H23O6 -1 347.3829 InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O chebi:58524 JLJLRLWOEMWYQK-OBDJNFEBSA-M MNXM1833 Hexacosanoate n C260 C26H51O2 -1 NA bigg:hexc NA MNXM1834 homoserinium lactone C4H8NO2 1 102.1113 InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1 [NH3+]C1CCOC1=O chebi:58093 QJPWUUJVYOJNMH-UHFFFAOYSA-O MNXM1836 L-arabinonate C5H9O6 -1 165.1219 InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m0/s1 OC[C@H](O)[C@H](O)[C@@H](O)C([O-])=O chebi:16501 QXKAIJAYHKCRRA-YVZJFKFKSA-M MNXM1837 L-selenocystathionine C7H14N2O4Se 0 269.16 InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 [NH3+][C@@H](CC[Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O chebi:62226 ZNWYDQPOUQRDLY-WHFBIAKZSA-N MNXM1838 5-(1,2-dihydroxyethyl)-4-hydroxyoxolane-2,3-dione C6H8O6 0 176.1241 InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-3,5,7-9H,1H2 OCC(O)C1OC(=O)C(=O)C1O chebi:125365 KRGQEOSDQHTZMX-UHFFFAOYSA-N MNXM1839 2-N,3-O-bis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl 1-phosphate C34H64NO12P -2 709.8463 InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-2/t26-,27-,28-,31-,32-,33-,34-/m1/s1 CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC chebi:57957 HEHQDWUWJVPREQ-XQJZMFRCSA-L MNXM1841 Medium-chain length Polyhydroxyalkanoate growing. R 0 NA seed:cpd16752 MNXM1843 methymenaquinol 7 C47H68O2 664 NA seed:cpd17026 MNXM1844 monodehydro-L-ascorbate radical C6H6O6 -1 174.1088 InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/p-1/t2-,5+/m0/s1 [H][C@@]1(OC(=O)C([O-])=C1[O])[C@@H](O)CO chebi:59513 LHFJOBMTAJJOTB-JLAZNSOCSA-M MNXM1845 an N-acyl-D-mannosamine C7H12NO6R 0 OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](NC([*])=O)C=O chebi:16062 MNXM1846 an N-acylneuraminate C10H15NO9R -1 [H][C@]1(OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:60073 MNXM1847 nickel atom Ni 0 58.6934 InChI=1S/Ni [Ni] chebi:28112 PXHVJJICTQNCMI-UHFFFAOYSA-N MNXM1848 Octadecenoyl-CoA (n-C18:1CoA) C39H64N7O17P3S -4 NA bigg:odecoa NA MNXM1849 palmatine C21H22NO4 1 352.4031 InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC chebi:16096 QUCQEUCGKKTEBI-UHFFFAOYSA-N MNXM1851 phosphoramidate H2NO3P -2 94.9956 InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/p-2 NP([O-])([O-])=O chebi:29920 PTMHPRAIXMAOOB-UHFFFAOYSA-L MNXM1852 proclavaminate C8H14N2O4 0 202.2078 InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1 [NH3+]CC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O chebi:57302 NMCINKPVAOXDJH-VDTYLAMSSA-N MNXM1854 S-formylmycothiol C18H30N2O13S 0 514.501 InChI=1S/C18H30N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h4,6-16,18,21,24-30H,2-3H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1 [H]C(=O)SC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O chebi:15735 JFPVMCRFDBEEHF-QFVXKRNMSA-N MNXM1855 salicyl alcohol C7H8O2 0 124.1372 InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2 OCc1ccccc1O chebi:16464 CQRYARSYNCAZFO-UHFFFAOYSA-N MNXM1856 soyasapogenol B C30H50O3 0 458.7162 InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1 [H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C chebi:9209 YOQAQNKGFOLRGT-UXXABWCISA-N MNXM1860 XTP C10H11N4O15P3 -4 520.1356 InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/p-4/t3-,5-,6-,9-/m1/s1 O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O chebi:61314 CAEFEWVYEZABLA-UUOKFMHZSA-J MNXM1861 (1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate C14H13O9 -3 325.2493 InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t7-,9+,11-,12-/m1/s1 O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=C[C@@H]([C@H]1C([O-])=O)C(=O)CCC([O-])=O chebi:58818 XYCATPIYKOARSZ-OAIFWDMCSA-K MNXM1862 limonene-1,2-diol C10H18O2 0 170.2487 InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3 CC(=C)C1CCC(C)(O)C(O)C1 chebi:17219 WKZWTZTZWGWEGE-UHFFFAOYSA-N MNXM1863 (1S,4R)-isodihydrocarvone C10H16O 0 152.2334 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 C[C@H]1CC[C@H](CC1=O)C(C)=C chebi:166 AZOCECCLWFDTAP-DTWKUNHWSA-N MNXM1864 (1S,4S)-dihydrocarvone C10H16O 0 152.2334 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 C[C@H]1CC[C@@H](CC1=O)C(C)=C chebi:168 AZOCECCLWFDTAP-IUCAKERBSA-N MNXM1865 (3S)-3,6-diaminohexanoate C6H15N2O2 1 147.195 InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1 [NH3+]CCC[C@H]([NH3+])CC([O-])=O chebi:57434 QKEWQOJCHPFEAF-YFKPBYRVSA-O MNXM1866 (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate C8H6O6 -2 198.1307 InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/p-2/t5-,8+/m0/s1 O[C@H]1C=C(C=C[C@]1(O)C([O-])=O)C([O-])=O chebi:57412 UKFMEOHAOCKDOL-YLWLKBPMSA-L MNXM1867 (9S)-hydroperoxy-(10E,12Z)-octadecadienoate C18H31O4 -1 311.4369 InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m1/s1 CCCCC\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO chebi:60955 JGUNZIWGNMQSBM-UINYOVNOSA-M MNXM1870 dodecanoyl-(Kdo)2-lipid IVA C96H170N2O38P2 -6 2022.3184 InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-6/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO chebi:61524 JVUUYJGQIVCMIU-ZODGSCPMSA-H MNXM1871 trithionate O6S3 -2 192.192 InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2 [O-]S(=O)(=O)SS([O-])(=O)=O chebi:15987 KRURGYOKPVLRHQ-UHFFFAOYSA-L MNXM1872 L-2-acetamido-6-oxopimelate C9H11NO6 -2 229.1878 InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 CC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O chebi:58117 RVHKMLVNOXVQRH-LURJTMIESA-L MNXM1873 L-2-amino-6-oxopimelate C7H10NO5 -1 188.1585 InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-/m0/s1 [NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O chebi:58556 UKCSFKLWNHUBDY-BYPYZUCNSA-M MNXM1874 (S)-3-(imidazol-5-yl)lactate C6H7N2O3 -1 155.1319 InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1/t5-/m0/s1 O[C@@H](Cc1cnc[nH]1)C([O-])=O chebi:57752 ACZFBYCNAVEFLC-YFKPBYRVSA-M MNXM1875 (3S)-hydroxyacyl-CoA C24H35N7O18P3SR -4 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*] chebi:57318 MNXM1879 1-O-(indol-3-ylacetyl)-beta-D-glucose C16H19NO7 0 337.3246 InChI=1S/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1 OC[C@H]1O[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O chebi:17990 HHDMMUWDSFASNB-JZYAIQKZSA-N MNXM1880 1-pyrroline C4H8N 1 70.1125 InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2/p+1 C1CC=[NH+]C1 chebi:36781 ZVJHJDDKYZXRJI-UHFFFAOYSA-O MNXM1881 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate C43H71O6P -2 714.9951 InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/p-2/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COCC(COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:16266 WHMXLRRVANEOOG-RQZHECMVSA-L MNXM1882 2-O-(alpha-D-mannosyl)-3-phosphoglycerate C9H14O12P -3 345.1757 InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4?,5-,6+,7+,9-/m1/s1 OC[C@H]1O[C@H](OC(COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:57744 RJDBNSZFZDWPFL-WEDYNZIRSA-K MNXM1883 2-formylbenzoate C8H5O3 -1 149.124 InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/p-1 [O-]C(=O)c1ccccc1C=O chebi:58203 DYNFCHNNOHNJFG-UHFFFAOYSA-M MNXM1884 2-formylglutarate C6H6O5 -2 158.1099 InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/p-2 [H]C(=O)C(CCC([O-])=O)C([O-])=O chebi:58776 NMUKFRCHLYPKSR-UHFFFAOYSA-L MNXM1885 2-methylene-3-methylsuccinate C6H6O4 -2 142.1105 InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/p-2 CC(C([O-])=O)C(=C)C([O-])=O chebi:57637 IZFHMLDRUVYBGK-UHFFFAOYSA-L MNXM1886 2-all-trans-octaprenylphenol C46H70O 0 639.0474 InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O chebi:40407 VUNQJPPPTJIREN-CMAXTTDKSA-N MNXM1887 3,4-dihydroxyphenylpyruvate C9H7O5 -1 195.1494 InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/p-1 Oc1ccc(CC(=O)C([O-])=O)cc1O chebi:29055 LQQFFJFGLSKYIR-UHFFFAOYSA-M MNXM1888 1,2-diacyl-3-O-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol C17H26O15R2 0 OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O chebi:28396 MNXM1889 3-dehydro-4-methylzymosterol C28H44O 0 396.6484 InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C metacyc:CPD-4578 DBPZYKHQDWKORQ-SINUOACOSA-N MNXM1890 3-methylxanthine C6H6N4O2 0 166.1374 InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) Cn1c2nc[nH]c2c(=O)[nH]c1=O chebi:62208 GMSNIKWWOQHZGF-UHFFFAOYSA-N MNXM1891 3-oxo-3-ureidopropanoate C4H5N2O4 -1 145.094 InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/p-1 NC(=O)NC(=O)CC([O-])=O chebi:58775 UCUUMUFWVSUBOL-UHFFFAOYSA-M MNXM1893 3beta-hydroxy-5beta-pregnan-20-one C21H34O2 0 318.4935 InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O chebi:16229 AURFZBICLPNKBZ-GRWISUQFSA-N MNXM1894 4,5-dihydroxyphthalate C8H4O6 -2 196.1149 InChI=1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)/p-2 Oc1cc(C([O-])=O)c(cc1O)C([O-])=O chebi:58051 YZBCICVNBHNLTK-UHFFFAOYSA-L MNXM1895 4-guanidinobutanal C5H12N3O 1 130.1677 InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)/p+1 [H]C(=O)CCCNC(N)=[NH2+] chebi:57854 VCOFTLCIPLEZKE-UHFFFAOYSA-O MNXM1896 4-pyridoxolactone C8H7NO3 0 165.1461 InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3 Cc1ncc2COC(=O)c2c1O chebi:16871 HHPDVQLBYQFYFA-UHFFFAOYSA-N MNXM1897 5-dehydro-2-deoxy-D-gluconate C6H9O6 -1 177.1326 InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/p-1/t3-,6+/m1/s1 OCC(=O)[C@@H](O)[C@H](O)CC([O-])=O chebi:16669 UCYNJPYWOSFBAT-CVYQJGLWSA-M MNXM1899 6-methoxy-3-methyl-2-all-trans-octaprenyl-1,4-benzoquinol C48H74O3 0 699.0994 InChI=1S/C48H74O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35,49-50H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+ COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O chebi:60656 HDSGDGSLNMIMKU-KFSSTAEESA-N MNXM1902 6-lactoyl-5,6,7,8-tetrahydropterin C9H13N5O3 0 239.2312 InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)/t3?,4-/m1/s1 [H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)C(=O)C(C)O chebi:136565 HKCYZTKHPLJZDR-SRBOSORUSA-N MNXM1903 6-methoxy-2-octaprenyl-1,4-benzoquinone C47H70O3 0 683.0569 InChI=1S/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O chebi:28423 AFTBILPWMUSGIN-MYCGWMCTSA-N MNXM1904 9H-fluoren-9-ol C13H10O 0 182.2179 InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H OC1c2ccccc2-c2ccccc12 chebi:16904 AFMVESZOYKHDBJ-UHFFFAOYSA-N MNXM1905 Holo-[acetyl-CoA carboxylase] C17H27N5O4R2S 0 NA seed:cpd12590 MNXM1906 adenosine 5'-tetraphosphate C10H12N5O16P4 -5 582.124 InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/p-5/t4-,6-,7-,10-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:58450 WWMWAMFHUSTZTA-KQYNXXCUSA-I MNXM1908 albaflavenone C15H22O 0 218.3346 InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m0/s1 [H][C@]12CC[C@@]3(C1)[C@@H](C)CC(=O)C3=C(C)C2(C)C chebi:51460 SHUZZAXJEJPUGA-CCUNJIBTSA-N MNXM1909 Alkylated DNA with 1-ethyladenine NA NA NA reactome:113680 NA MNXM1910 all-trans-phytoene C40H64 0 544.9362 InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:8191 YVLPJIGOMTXXLP-KEKOKYSKSA-N MNXM1911 alpha-D-GlcNS3S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group C29H45NO30S2R -3 OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](-*)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]4NS([O-])(=O)=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O chebi:63810 MNXM1912 alpha-D-GlcNS6S-(1->4)-beta-D-IdoA2S-(1->4)-alpha-D-GlcNS3S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group C41H60N2O49S5R -7 OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](-*)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H]([C@H](O[C@H]6O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]6NS([O-])(=O)=O)[C@@H](O)[C@@H]5OS([O-])(=O)=O)C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]4NS([O-])(=O)=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O chebi:63805 MNXM1913 aureusidin C15H10O6 0 286.2363 InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4- Oc1cc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c(O)c1 chebi:18149 WBEFUVAYFSOUEA-PQMHYQBVSA-N MNXM1914 beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate C12H21O14P -2 420.2616 InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1 OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:58870 PJTTXANTBQDXME-VJRJJCRKSA-L MNXM1915 beta-D-ribosylnicotinate C11H13NO6 0 255.224 InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/t7-,8-,9-,10-/m1/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O chebi:58527 PUEDDPCUCPRQNY-ZYUZMQFOSA-N MNXM1917 cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate C8H6O6 -2 198.1307 InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/p-2/t5-,6+ O[C@H]1C=C(C([O-])=O)C(=C[C@H]1O)C([O-])=O chebi:58237 MFSRJRFDIILHFC-OLQVQODUSA-L MNXM1918 cyclopropylamine C3H8N 1 58.1018 InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2/p+1 [NH3+]C1CC1 chebi:34660 HTJDQJBWANPRPF-UHFFFAOYSA-O MNXM1919 D-allopyranose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O chebi:4093 WQZGKKKJIJFFOK-IVMDWMLBSA-N MNXM1920 deacetoxyvindoline C23H31N2O4 1 399.5027 InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/p+1/t18-,19+,21-,22-,23+/m0/s1 [H][C@@]12N(C)c3cc(OC)ccc3[C@]11CC[NH+]3CC=C[C@@](CC)(C[C@]2(O)C(=O)OC)[C@@]13[H] chebi:57965 WNKDGPXNFMMOEJ-UCBRCEGISA-O MNXM1921 digalactosylceramide C31H51NO13R 0 CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O chebi:28811 MNXM1922 dIMP C10H11N4O7P -2 330.1918 InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1 O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O chebi:61194 PHNGFPPXDJJADG-RRKCRQDMSA-L MNXM1924 fructoselysine-6-phosphate C12H24N2O10P -1 387.3007 InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)/p-1/t7-,9+,10+,11+/m0/s1 [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O chebi:61392 ZICZRZZPXBCXCE-AYHFEMFVSA-M MNXM1925 gibberellin A20 C19H23O5 -1 331.3835 InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16-,17+,18+,19-/m1/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O chebi:58526 OXFPYCSNYOFUCH-KQBHUUJHSA-M MNXM1926 gibberellin A4 C19H23O5 -1 331.3835 InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 [H][C@@]12C[C@]3(CC1=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]4(C)[C@@H](O)CC[C@@]1(OC4=O)[C@]3([H])CC2 chebi:73251 RSQSQJNRHICNNH-NFMPGMCNSA-M MNXM1927 L-gulonate C6H11O7 -1 195.1479 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1 OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O chebi:13115 RGHNJXZEOKUKBD-QTBDOELSSA-M MNXM1928 L-methionine residue C5H9NOSR2 0 CSCC[C@H](N-*)C(-*)=O chebi:16044 MNXM1929 L-rhamnono-1,4-lactone C6H10O5 0 162.1406 InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1 [H][C@]1(OC(=O)[C@H](O)[C@@H]1O)[C@H](C)O chebi:17937 VASLEPDZAKCNJX-KLVWXMOXSA-N MNXM1931 ligands of SLC29A2 NA NA NA reactome:179742 NA MNXM1932 manganese atom Mn 0 54.93805 InChI=1S/Mn [Mn] chebi:18291 PWHULOQIROXLJO-UHFFFAOYSA-N MNXM1933 methanophenazine C37H50N2O 0 538.8057 InChI=1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+ CC(CCOc1ccc2nc3ccccc3nc2c1)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:29118 VRHMBACMYZITGD-QAAQOENVSA-N MNXM1934 mycolate compounds (all) CMRY -1 NA seed:cpd16031 MNXM1935 mycothione C34H58N4O24S2 0 970.967 InChI=1S/C34H58N4O24S2/c1-7(41)35-9(31(57)37-13-17(45)15(43)11(3-39)59-33(13)61-29-25(53)21(49)19(47)22(50)26(29)54)5-63-64-6-10(36-8(2)42)32(58)38-14-18(46)16(44)12(4-40)60-34(14)62-30-27(55)23(51)20(48)24(52)28(30)56/h9-30,33-34,39-40,43-56H,3-6H2,1-2H3,(H,35,41)(H,36,42)(H,37,57)(H,38,58)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23-,24+,25+,26+,27+,28+,29-,30-,33+,34+/m0/s1 CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O chebi:16086 YKSIHFDRGQQOCJ-LHHMOHDTSA-N MNXM1936 myricetin C15H9O8 -1 317.2277 InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H/p-1 Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c([O-])c2=O chebi:58395 IKMDFBPHZNJCSN-UHFFFAOYSA-M MNXM1937 N(2)-(2-carboxyethyl)-L-arginine C9H18N4O4 0 246.2636 InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1 NC(=[NH2+])NCCC[C@H]([NH2+]CCC([O-])=O)C([O-])=O chebi:57304 OHWCFZJEIHZWMN-LURJTMIESA-N MNXM1938 N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine C54H90N6O38 0 1431.3098 InChI=1S/C54H90N6O38/c1-13(67)56-26-37(79)42(22(10-65)87-47(26)60-25(71)5-17(55)48(84)85)94-51-29(59-16(4)70)38(80)43(23(11-66)92-51)95-52-41(83)44(96-54-46(40(82)33(75)21(9-64)91-54)98-50-28(58-15(3)69)36(78)31(73)19(7-62)89-50)34(76)24(93-52)12-86-53-45(39(81)32(74)20(8-63)90-53)97-49-27(57-14(2)68)35(77)30(72)18(6-61)88-49/h17-24,26-47,49-54,61-66,72-83H,5-12,55H2,1-4H3,(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,84,85)/t17-,18+,19+,20+,21+,22+,23+,24+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44-,45-,46-,47+,49-,50-,51-,52-,53-,54+/m0/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O chebi:58648 UPORYLBXQJDYFC-XOEKKIKJSA-N MNXM1939 N-acetylanthranilate C9H8NO3 -1 178.1653 InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1 CC(=O)Nc1ccccc1C([O-])=O chebi:16803 QSACCXVHEVWNMX-UHFFFAOYSA-M MNXM1940 N-formimidoylglycine C3H6N2O2 0 102.0919 InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7) [O-]C(=O)CNC=[NH2+] chebi:58479 LLKCTZRWBHOKFF-UHFFFAOYSA-N MNXM1942 OCT3 substrates NA NA NA reactome:549255 NA MNXM1943 organic anion chebi:25696 MNXM1944 paracetamol C8H9NO2 0 151.1626 InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CC(=O)Nc1ccc(O)cc1 chebi:46195 RZVAJINKPMORJF-UHFFFAOYSA-N MNXM1945 phosphatidylethanolamine dihexadec-9enoyl C37H70NO8P 0 687 NA seed:cpd15532 MNXM1947 2,6,10,14-tetramethylpentadecanal C19H38O 0 282.5044 InChI=1S/C19H38O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-19H,6-14H2,1-5H3 CC(C)CCCC(C)CCCC(C)CCCC(C)C=O chebi:49189 IZJRIIWUSIGEAJ-UHFFFAOYSA-N MNXM1948 an S-alkyl-L-cysteine C3H6NO2SR 0 [NH3+][C@@H](CS[*])C([O-])=O chebi:82710 MNXM1949 sulfoacetate C2H2O5S -2 138.1 InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2 [O-]C(=O)CS([O-])(=O)=O chebi:58824 AGGIJOLULBJGTQ-UHFFFAOYSA-L MNXM1950 taurolithocholate sulfate C26H43NO8S2 -2 561.753 InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CCC(=O)NCCS([O-])(=O)=O chebi:58301 HSNPMXROZIQAQD-GBURMNQMSA-L MNXM1951 taxa-4(20),11-dien-5alpha-yl acetate C22H34O2 0 330.5042 InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1 [H][C@]12CCC(C)=C(CC[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C chebi:30042 APIZAZFFQBVSJA-ZJDLJICXSA-N MNXM1952 (1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol C7H10O2 0 126.1531 InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1 CC1=CC=C[C@H](O)[C@@H]1O chebi:15565 FTZZKLFGNQOODA-NKWVEPMBSA-N MNXM1953 UDP-N-acetyl-alpha-D-muramoyl-L-alanine C23H33N4O20P2 -3 747.4721 InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/p-3/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1 C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O chebi:83898 NTMMCWJNQNKACG-KBKUWGQMSA-K MNXM1954 UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine C41H61N9O28P2 -4 1189.9163 InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-4/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1 C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O chebi:61386 IMWOXEZVYQDRDF-MCZXNMLPSA-J MNXM1955 Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-diphospho-di-trans,octa-cis-undecaprenol C86H140N7O21P2 -3 1670.0153 InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-3/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1 C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O chebi:60032 SULOOAFLXMQJSF-OGDYFQGPSA-K MNXM1956 (+)-5-epi-aristolochene C15H24 0 204.3511 InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1 C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(C)=C chebi:23925 YONHOSLUBQJXPR-UMVBOHGHSA-N MNXM1957 Ampelopsin C15H12O8 0 320.251 InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1 [H][C@]1(O)C(=O)c2c(O)cc(O)cc2O[C@]1([H])c1cc(O)c(O)c(O)c1 seed:cpd01858 KJXSIXMJHKAJOD-LSDHHAIUSA-N MNXM1958 beta-phellandrene C10H16 0 136.234 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3 CC(C)C1CCC(=C)C=C1 chebi:48741 LFJQCDVYDGGFCH-UHFFFAOYSA-N MNXM1959 (2E,6E)-farnesal C15H24O 0 220.3505 InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+ [H]C(=O)\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:15894 YHRUHBBTQZKMEX-YFVJMOTDSA-N MNXM1960 (3S,5S)-3,5-diaminohexanoate C6H15N2O2 1 147.195 InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m0/s1 C[C@H]([NH3+])C[C@H]([NH3+])CC([O-])=O chebi:57436 NGDLSXMSQYUVSJ-WHFBIAKZSA-O MNXM1961 (5-hydroxyindol-3-yl)acetate C10H8NO3 -1 190.176 InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/p-1 Oc1ccc2[nH]cc(CC([O-])=O)c2c1 chebi:62622 DUUGKQCEGZLZNO-UHFFFAOYSA-M MNXM1962 (22S,24R)-22-hydroxy-5alpha-ergostan-3-one C28H48O2 0 416.6795 InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-20,22-26,30H,7-16H2,1-6H3/t18-,19+,20+,22+,23-,24+,25+,26+,27+,28-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C chebi:59411 XGIZPVUTLMXXTK-VNSZYHACSA-N MNXM1963 (6E)-8-hydroxylinalool C10H18O2 0 170.2487 InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+ C\C(CO)=C/CCC(C)(O)C=C chebi:15662 NSMIMJYEKVSYMT-RMKNXTFCSA-N MNXM1964 (6S)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide C21H29N7O15P2 -2 681.4415 InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 NC(=O)C1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]2O)[C@@H](O)CC1 chebi:64074 IDBZKGQRLBFUFQ-VPHRTNKSSA-L MNXM1966 (R)-pantolactone C6H10O3 0 130.1418 InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1 CC1(C)COC(=O)[C@@H]1O chebi:16719 SERHXTVXHNVDKA-BYPYZUCNSA-N MNXM1967 (S)-acetoin C4H8O2 0 88.1051 InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1 C[C@H](O)C(C)=O chebi:15687 ROWKJAVDOGWPAT-VKHMYHEASA-N MNXM1968 (S)-cheilanthifoline C19H19NO4 0 325.3585 InChI=1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1 [H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc(OC)c(O)cc21 chebi:16233 FVXCQULKSPVRPK-HNNXBMFYSA-N MNXM1973 1-O-alkyl-2-acetyl-sn-glycero-3-phosphocholine C10H21NO7PR 0 CC(=O)O[C@H](CO[*])COP([O-])(=O)OCC[N+](C)(C)C chebi:36707 MNXM1974 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate C6H9O8P -2 240.1057 InChI=1S/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t5-,6-/m1/s1 CC(=O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O chebi:58861 XBUYIELOLLPBOC-PHDIDXHHSA-L MNXM1975 1-methyl-7H-xanthine C6H6N4O2 0 166.1374 InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12) Cn1c(=O)[nH]c2nc[nH]c2c1=O chebi:68444 MVOYJPOZRLFTCP-UHFFFAOYSA-N MNXM1976 10-deacetyl-2-debenzoylbaccatin III C22H32O9 0 440.4841 InChI=1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1 [H][C@]12[C@H](O)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C chebi:32897 LHXBWTCSJBQSGI-QOBCYHTASA-N MNXM1978 2,3-dihydroxybenzoyl 5'-adenylate C17H17N5O10P -1 482.3187 InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/p-1/t9-,12-,13-,16-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O chebi:57417 ULPVJDOMCRTJSN-RVXWVPLUSA-M MNXM1979 (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoate C4H6NO7P -2 211.0678 InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t3-/m0/s1 [NH3+][C@H](C([O-])=O)C(=O)COP([O-])([O-])=O chebi:77851 LMKSRFWSQAKTOE-VKHMYHEASA-L MNXM1980 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-) C28H39N8O18P3S -4 900.641 InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1 chebi:58410 CNGNJOBQFRZLRY-TYHXJLICSA-J MNXM1982 4-nitrocatechol C6H4NO4 -1 154.1008 InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H/p-1 Oc1cc(ccc1[O-])[N+]([O-])=O chebi:57730 XJNPNXSISMKQEX-UHFFFAOYSA-M MNXM1983 2-(hydroxymethyl)glutarate C6H8O5 -2 160.1258 InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2 OCC(CCC([O-])=O)C([O-])=O chebi:58777 XPQIPNORJZZYPV-UHFFFAOYSA-L MNXM1984 2-iminoacetate C2H3NO2 0 73.0507 InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5) [O-]C(=O)C=[NH2+] chebi:77846 TVMUHOAONWHJBV-UHFFFAOYSA-N MNXM1985 3'-AMP C10H12N5O7P -2 345.2064 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O chebi:60880 LNQVTSROQXJCDD-KQYNXXCUSA-L MNXM1986 3,3'-diiodothyronine C15H13I2NO4 0 525.077 InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21) [NH3+]C(Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O chebi:35430 CPCJBZABTUOGNM-UHFFFAOYSA-N MNXM1987 3-dehydro-6-deoxoteasterone C28H48O3 0 432.6789 InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C chebi:20710 URNVSZVQLKHKDE-WAFXAADMSA-N MNXM1988 (3R)-3-hydroxy-16-methoxy-2,3-dihydrotabersonine C22H29N2O4 1 385.4761 InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/p+1/t17-,18+,20+,21+,22-/m1/s1 CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC chebi:58485 MLIQIRKAHMVCDD-MMGCJVFTSA-O MNXM1989 3-Methoxy-4-hydroxyphenylglycolaldehyde C9H10O4 0 182.1733 InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-5,8,11-12H,1H3 COc1cc(ccc1O)C(O)C=O chebi:27932 VISAJVAPYPFKCL-UHFFFAOYSA-N MNXM1991 4-(dimethylamino)azobenzene C14H15N3 0 225.289 InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 CN(C)c1ccc(cc1)N=Nc1ccccc1 chebi:17903 JCYPECIVGRXBMO-UHFFFAOYSA-N MNXM1992 4-hydroxy-1-pyrroline-2-carboxylate C5H6NO3 -1 128.1066 InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/p-1 OC1CN=C(C1)C([O-])=O chebi:57745 AOMLMYXPXUTBQH-UHFFFAOYSA-M MNXM1993 5-fluorouracil C4H3FN2O2 0 130.0772 InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) Fc1c[nH]c(=O)[nH]c1=O chebi:46345 GHASVSINZRGABV-UHFFFAOYSA-N MNXM1994 6-hydroxyhexanoate C6H11O3 -1 131.1503 InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/p-1 OCCCCCC([O-])=O chebi:32383 IWHLYPDWHHPVAA-UHFFFAOYSA-M MNXM1995 6-oxocineole C10H16O2 0 168.2328 InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1 CC1(C)O[C@]2(C)CC[C@H]1CC2=O chebi:16123 CCBAAZXPXFYPBE-OIBJUYFYSA-N MNXM1996 7,8-didemethyl-8-hydroxy-5-deazariboflavin C16H16N3O7 -1 362.3147 InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,21,25,26)/p-1/t11-,12+,13-/m0/s1 OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O chebi:59904 YUTUUCYDXGWRNU-XQQFMLRXSA-M MNXM1997 abieta-7,13-diene C20H32 0 272.4681 InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1 [H][C@]12CCC(=CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C(C)C chebi:30232 BBPXZLJCPUPNGH-CMKODMSKSA-N MNXM1998 2-cis-(+)-abscisic aldehyde C15H20O3 0 248.3175 InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1 [H]C(=O)\C=C(\C)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C chebi:31157 RIKWDZWVHUIUAM-KICRZJJPSA-N MNXM1999 an acyl phosphate CO5PR -2 [O-]P([O-])(=O)OC([*])=O chebi:59918 MNXM2000 alpha-carotene C40H56 0 536.8726 InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ C\C(\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C chebi:28425 ANVAOWXLWRTKGA-JLTXGRSLSA-N MNXM2001 alpha-L-fucosyl-(1->2)-beta-D-galactosyl group C12H21O9R 0 C[C@@H]1O[C@@H](O[C@H]2[C@H](-*)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O chebi:16124 MNXM2002 alpha-L-galactose 1-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m0/s1 OC[C@@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O chebi:60389 HXXFSFRBOHSIMQ-KGJVWPDLSA-L MNXM2003 baccatin III C31H38O11 0 586.6268 InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 [H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C chebi:32898 OVMSOCFBDVBLFW-VHLOTGQHSA-N MNXM2004 beta-D-glucosyl-(11')-N-acylsphing-4-enine C25H46NO8R 0 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O chebi:22801 MNXM2005 CDP-2,3-bis-(O-geranylgeranyl)-sn-glycerol C52H83N3O13P2 -2 1020.1763 InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-2/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:58838 DCAZOLWWPLSROK-DXHGDTBASA-L MNXM2006 chlorite ClO2 -1 67.452 InChI=1S/ClHO2/c2-1-3/h(H,2,3)/p-1 [O-][Cl]=O chebi:17441 QBWCMBCROVPCKQ-UHFFFAOYSA-M MNXM2007 chloroethene C2H3Cl 0 62.498 InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 ClC=C chebi:28509 BZHJMEDXRYGGRV-UHFFFAOYSA-N MNXM2008 (3Z,6Z)-dodecadienoyl-CoA C33H50N7O17P3S -4 941.775 InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b9-8-,12-11-/t22-,26-,27-,28+,32-/m1/s1 CCCCC\C=C/C\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:28002 KEPSPLQXVPROMK-ASJCJLDXSA-J MNXM2009 cis-dec-4-enoyl-CoA C31H48N7O17P3S -4 915.738 InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-9,18-20,24-26,30,41-42H,4-7,10-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b9-8-/t20-,24-,25-,26+,30-/m1/s1 CCCCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:29140 QTOYQSMKQWCWOX-SGUJYKCESA-J MNXM2010 cyclohexylammonium C6H14N 1 100.1815 InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1 [NH3+]C1CCCCC1 chebi:42939 PAFZNILMFXTMIY-UHFFFAOYSA-O MNXM2011 D-altronate C6H11O7 -1 195.1479 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4-,5+/m1/s1 OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O chebi:17360 RGHNJXZEOKUKBD-AIHAYLRMSA-M MNXM2012 deacetoxycephalosporin C C14H18N3O6S -1 356.375 InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t7-,9-,12-/m1/s1 [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O chebi:58415 NNQIJOYQWYKBOW-JWKOBGCHSA-M MNXM2013 dihydrocarvone C10H16O 0 152.2334 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3 CC1CCC(CC1=O)C(C)=C chebi:23733 AZOCECCLWFDTAP-UHFFFAOYSA-N MNXM2014 dihydromethanophenazine C37H52N2O 0 540.8216 InChI=1S/C37H52N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32,38-39H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+ CC(CCOc1ccc2Nc3ccccc3Nc2c1)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:50375 LNCNNIYZOUNGMU-QAAQOENVSA-N MNXM2016 ent-kaur-16-en-19-al C20H30O 0 286.4516 InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16+,17-,18-,19+,20+/m0/s1 [H]C(=O)[C@]1(C)CCC[C@@]2(C)[C@]3([H])CC[C@H]4C[C@]3(CC4=C)CC[C@]12[H] chebi:15418 JCAVDWHQNFTFBW-GNVSMLMZSA-N MNXM2017 gibberellin A3(1-) C19H21O6 -1 345.367 InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O chebi:58590 IXORZMNAPKEEDV-OBDJNFEBSA-M MNXM2018 gibberellin A9 C19H23O4 -1 315.3841 InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,14-,17+,18+,19-/m1/s1 [H][C@@]12C[C@]3(CC1=C)[C@@H](C([O-])=O)[C@]1([H])[C@]4(C)CCC[C@@]1(OC4=O)[C@]3([H])CC2 chebi:73255 MHVYWTXXZIFXDT-PKZSZHAESA-M MNXM2019 limonin C26H30O8 0 470.5116 InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 [H][C@]12CC(=O)OC[C@@]11[C@@]([H])(CC(=O)[C@]3(C)[C@]1([H])CC[C@@]1(C)[C@@H](OC(=O)[C@H]4O[C@@]314)c1ccoc1)C(C)(C)O2 chebi:16226 KBDSLGBFQAGHBE-MSGMIQHVSA-N MNXM2020 mannan chebi:28808 MNXM2022 beta-myrcene C10H16 0 136.234 InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3 CC(C)=CCCC(=C)C=C chebi:17221 UAHWPYUMFXYFJY-UHFFFAOYSA-N MNXM2023 N(4)-acetyl-L-2,4-diaminobutanoate C6H12N2O3 0 160.1711 InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 CC(=O)NCC[C@H]([NH3+])C([O-])=O chebi:58929 YLZRFVZUZIJABA-YFKPBYRVSA-N MNXM2024 N-formylmaleamate C5H4NO4 -1 142.0901 InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/p-1/b2-1- [O-]C(=O)\C=C/C(=O)NC=O chebi:59911 HSKSAKBZUITULZ-UPHRSURJSA-M MNXM2026 Palmitoyl-ACP (n-C16:0ACP) C400H633O143N96P1S3 -1 NA bigg:palmACP NA MNXM2027 penicillin N C14H20N3O6S -1 358.391 InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8-,9+,11-/m1/s1 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O chebi:58408 MIFYHUACUWQUKT-GPUHXXMPSA-M MNXM2028 Pchol hs C8H18NO4PRCO2R2CO2 NA bigg:pchol_hs MNXM2029 Phosphatidylglycerol (ditetradec-7-enoyl, n-C14:1) C34H62O10P1 -1 NA bigg:pg141 NA MNXM2031 premnaspirodiene C15H24 0 204.3511 InChI=1S/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 C[C@@H]1CCC=C(C)[C@]11CC[C@H](C1)C(C)=C chebi:46971 WEZDOYDDKIHCLM-RBSFLKMASA-N MNXM2032 S-sulfanylglutathione C10H16N3O6S2 -1 338.381 InChI=1S/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC([O-])=O)C([O-])=O chebi:58905 QBOLVLBSUGJHGB-WDSKDSINSA-M MNXM2033 sphing-4-enine-phosphocholine C23H50N2O5P 1 465.6267 InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C chebi:58906 JLVSPVFPBBFMBE-HXSWCURESA-O MNXM2034 styrene oxide C8H8O 0 120.1485 InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2 C1OC1c1ccccc1 chebi:17907 AWMVMTVKBNGEAK-UHFFFAOYSA-N MNXM2035 tamoxifen C26H30NO 1 372.522 InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/p+1/b26-25- CC\C(=C(/c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 chebi:41774 NKANXQFJJICGDU-QPLCGJKRSA-O MNXM2036 UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine C29H50N3O18P2 -1 790.6647 InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-1/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1 CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]1O chebi:71573 ZFPNNOXCEDQJQS-SSVOXRMNSA-M MNXM2038 (1S,6R)-isopiperitenol C10H16O 0 152.2334 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3/t9-,10+/m1/s1 CC(=C)[C@H]1CCC(C)=C[C@@H]1O chebi:15406 OLAKPNFIICOONC-ZJUUUORDSA-N MNXM2039 (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA C33H50N7O17P3S -4 941.775 InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,12-13,20-22,26-28,32,43-44H,4-7,10-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b9-8-,13-12+/t22-,26-,27-,28+,32-/m1/s1 CCCCC\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:28387 BNPQDIKRZDRREL-GQUYLXGASA-J MNXM2040 (2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate C9H6O6 -2 210.1414 InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1-,5-4+,7-3+ O\C(=C\C=C/C(=O)/C=C/C([O-])=O)C([O-])=O chebi:61450 WCJYZUFKKTYNLB-PFCALIJCSA-L MNXM2041 (2R)-2-hydroxy-2-methylbutanenitrile C5H9NO 0 99.1311 InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1 CC[C@@](C)(O)C#N chebi:60908 VMEHOTODTPXCKT-RXMQYKEDSA-N MNXM2042 (2S)-2-amino-4-deoxychorismate C10H10NO5 -1 224.1906 InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m0/s1 [NH3+][C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O chebi:58792 OKLGKGPAZUNROU-YUMQZZPRSA-M MNXM2043 (2S)-ethylmalonyl-CoA C26H37N7O19P3S -5 876.597 InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14+,17+,18+,19-,23+/m0/s1 CC[C@@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:60909 VUGZQVCBBBEZQE-UQCJFRAESA-I MNXM2044 (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate C10H7O4 -1 191.1607 InChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/p-1/b6-5+ Oc1ccccc1\C=C\C(=O)C([O-])=O chebi:59353 HMXOGGUFCBUALL-AATRIKPKSA-M MNXM2045 (4S,7R)-4-isopropenyl-7-methyloxepan-2-one C10H16O2 0 168.2328 InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1 C[C@@H]1CC[C@@H](CC(=O)O1)C(C)=C chebi:233 DNWZWUWUDAGNJB-BDAKNGLRSA-N MNXM2046 (13S)-hydroperoxy-(9Z,11E,15Z)-octadecatrienoate C18H29O4 -1 309.421 InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O chebi:58757 UYQGVDXDXBAABN-FQSPHKRJSA-M MNXM2048 (d)GMP, (d)IMP NA NA NA reactome:500120 NA MNXM2049 (deoxy)guanosine, (deoxy)inosine NA NA NA reactome:500118 NA MNXM2051 (R)-3,3-dimethylmalate(2-) C6H8O5 -2 160.1258 InChI=1S/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/p-2/t3-/m0/s1 CC(C)([C@@H](O)C([O-])=O)C([O-])=O chebi:57424 KSAIICDEQGEQBK-VKHMYHEASA-L MNXM2052 (R)-4-dehydropantoate C6H9O4 -1 145.1338 InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/p-1/t4-/m0/s1 CC(C)(C=O)[C@@H](O)C([O-])=O chebi:57849 HVMPYIKTQSOMHA-BYPYZUCNSA-M MNXM2053 (S)-3-aminoisobutyric acid zwitterion C4H9NO2 0 103.1198 InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C[C@@H](C[NH3+])C([O-])=O chebi:58655 QCHPKSFMDHPSNR-VKHMYHEASA-N MNXM2054 (S)-linalool C10H18O 0 154.2493 InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1 CC(C)=CCC[C@](C)(O)C=C chebi:98 CDOSHBSSFJOMGT-SNVBAGLBSA-N MNXM2055 nicotianamine C12H21N3O6 0 303.3116 InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 [NH3+][C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O chebi:58249 KRGPXXHMOXVMMM-CIUDSAMLSA-N MNXM2058 10-deoxysarpagine C19H22N2O 0 294.3908 InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15+,17+,18-/m0/s1 [H]\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@@]2([H])Cc1c3[nH]c2ccccc12 chebi:16060 VXTDUGOBAOLMED-HDFJDURCSA-N MNXM2059 (5Z,8Z,11Z,13E,15S)-hydroxyeicosatetraenoate C20H31O3 -1 319.4589 InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O chebi:57409 JSFATNQSLKRBCI-VAEKSGALSA-M MNXM2060 16-epivellosimine C19H20N2O 0 292.3749 InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17-,18-/m0/s1 [H]C(=O)[C@]1([H])[C@@H]2Cc3c([nH]c4ccccc34)[C@]3([H])C[C@H]1\C(CN23)=C/C chebi:16425 MHASSCPGKAMILD-MIOJWWSHSA-N MNXM2061 17-O-acetylnorajmaline C21H27N2O3 1 355.4501 InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/p+1/t11-,12-,15-,16-,17?,18-,19+,20+,21+/m0/s1 [H][C@@]12Nc3ccccc3[C@]11C[C@H]3C([C@H]1OC(C)=O)[C@H]1C[C@]2([H])[NH+]3[C@H](O)[C@H]1CC chebi:77725 VAOXSMUPPRUEKF-VFHMDEBLSA-O MNXM2062 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside C14H25NO11 0 383.3484 InChI=1S/C14H25NO11/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)26-13-11(23)9(21)8(20)10(22)12(13)24/h4-14,16,18-24H,2H2,1H3,(H,15,17)/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O chebi:52442 MRKTUVZZZRUSQR-JPUVNKLSSA-N MNXM2063 1D-myo-inositol 4-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m0/s1 O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O chebi:58469 INAPMGSXUVUWAF-CNWJWELYSA-L MNXM2064 2-dehydropantolactone C6H8O3 0 128.1259 InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3 CC1(C)COC(=O)C1=O chebi:18395 HRTOQFBQOFIFEE-UHFFFAOYSA-N MNXM2065 a 2-deoxy-D-ribosyl-base C5H9O3R 0 OC[C@H]1OC([*])C[C@@H]1O metacyc:2-Deoxy-D-Ribosyl-Base MNXM2066 2-hydroxy-2-methylpropanenitrile C4H7NO 0 85.1045 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 CC(C)(O)C#N chebi:15348 MWFMGBPGAXYFAR-UHFFFAOYSA-N MNXM2067 2-hydroxyethylphosphonate C2H6O4P -1 125.041 InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)/p-1 OCCP(O)([O-])=O chebi:60991 SEHJHHHUIGULEI-UHFFFAOYSA-M MNXM2068 3-carboxy-2-oxobutanoate C5H4O5 -2 144.0834 InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/p-2 CC(C([O-])=O)C(=O)C([O-])=O chebi:58851 CXJNNMFPXAHDPF-UHFFFAOYSA-L MNXM2069 2-N,6-O-disulfonato-D-glucosamine(2-) C6H11NO11S2 -2 337.283 InChI=1S/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/p-2/t3-,4+,5+,6+/m0/s1 [H]C(=O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H](O)COS([O-])(=O)=O chebi:58102 BQSMUQUKNCGJCT-SLPGGIOYSA-L MNXM2070 2-O-(alpha-D-glucopyranosyl)-D-glycerate C9H15O9 -1 267.2105 InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7-,9-/m1/s1 OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O chebi:62510 DDXCFDOPXBPUJC-CECBSOHTSA-M MNXM2071 2-oxooctadecanoate C18H33O3 -1 297.4534 InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)/p-1 CCCCCCCCCCCCCCCCC(=O)C([O-])=O chebi:17162 JUCAMRNDACLKGY-UHFFFAOYSA-M MNXM2072 2-oxosuccinamate C4H4NO4 -1 130.0794 InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/p-1 NC(=O)CC(=O)C([O-])=O chebi:57735 ONGPAWNLFDCRJE-UHFFFAOYSA-M MNXM2073 2-phenylacetamide C8H9NO 0 135.1632 InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10) NC(=O)Cc1ccccc1 chebi:16562 LSBDFXRDZJMBSC-UHFFFAOYSA-N MNXM2074 2-phosphoglycolate C2H2O6P -3 153.0091 InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-3 [O-]C(=O)COP([O-])([O-])=O chebi:58033 ASCFNMCAHFUBCO-UHFFFAOYSA-K MNXM2075 2D-5-O-methyl-2,3,5/4,6-pentahydroxycyclohexanone C7H12O6 0 192.1666 InChI=1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-3,5-9,11-12H,1H3/t2-,3+,5-,6+,7+/m1/s1 CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)C(=O)[C@@H]1O chebi:16058 VKPFEZAOAAZDPP-QCNSFQOVSA-N MNXM2076 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA C32H45N7O19P3S -5 956.724 InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-13+/t20-,25-,26-,27+,31-/m1/s1 CC(C)=CCC\C(CC([O-])=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57339 BVEJAKPMABGOEE-JQQGIELXSA-I MNXM2077 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA C31H42N7O20P3S -4 957.689 InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-4/t18?,20-,24-,25-,26+,30-/m1/s1 COc1cc(ccc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:58004 SDNPOBCYTJKZSD-XWQDBIPASA-J MNXM2078 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA C32H47N7O20P3S -5 974.74 InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t19-,24-,25-,26+,30-,32?/m1/s1 CC(C)=CCCC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57341 ATTJZXQHBIJXLV-AWVQIHIZSA-I MNXM2079 3-aci-nitropropanoate C3H4NO4 -1 118.0687 InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)/p-1 O[N+]([O-])=CCC([O-])=O chebi:136067 DCSLGQYKPBZRHI-UHFFFAOYSA-M MNXM2080 4,21-dehydrogeissoschizine C21H23N2O3 1 351.4184 InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1 [H][C@@]1(C[C@@]2([H])c3[nH]c4ccccc4c3CC[N+]2=C\C1=C\C)C(=C\O)\C(=O)OC chebi:17294 CUHFIPBCFIPFJM-JXSBNBLESA-O MNXM2081 4-(4-deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate C12H14O12 -2 350.2335 InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1 OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O chebi:60189 LLVVMXFNKAHVEZ-GAWNPARCSA-L MNXM2082 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde C9H10NO6 -1 228.1793 InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-4+/t6-/m0/s1 [NH3+][C@@H](C\C(=C\C=O)\C=C(\O)C([O-])=O)C([O-])=O chebi:57639 FNEGJFDTWWXQES-QTWONPPNSA-M MNXM2083 4-acetamidobutanoate C6H10NO3 -1 144.149 InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1 CC(=O)NCCCC([O-])=O chebi:11951 UZTFMUBKZQVKLK-UHFFFAOYSA-M MNXM2084 4-carboxylatomethylenebut-2-en-4-olide C6H3O4 -1 139.0862 InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1/b4-3+ [H]C(C([O-])=O)=C1OC(=O)C=C1 chebi:57263 AYFXPGXAZMFWNH-ONEGZZNKSA-M MNXM2085 4-hydroxyphenylglyoxylate C8H5O4 -1 165.1234 InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1 Oc1ccc(cc1)C(=O)C([O-])=O chebi:58586 KXFJZKUFXHWWAJ-UHFFFAOYSA-M MNXM2086 4-methylene-L-glutamate(1-) C6H8NO4 -1 158.1326 InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 [NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O chebi:58733 RCCMXKJGURLWPB-BYPYZUCNSA-M MNXM2087 4-nitroaniline C6H6N2O2 0 138.124 InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 Nc1ccc(cc1)[N+]([O-])=O chebi:17064 TYMLOMAKGOJONV-UHFFFAOYSA-N MNXM2088 4-sulfobenzoate C7H4O5S -2 200.17 InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-2 [O-]C(=O)c1ccc(cc1)S([O-])(=O)=O chebi:20476 HWAQOZGATRIYQG-UHFFFAOYSA-L MNXM2089 4alpha-Methylzymosterol-4-carboxylate C29H45O3 -1 441.6663 InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1/t19-,21?,22?,24-,25+,27-,28-,29+/m1/s1 [H][C@@](C)(CCC=C(C)C)C1([H])CCC2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@](C)(C([O-])=O)[C@]1([H])CC3 seed:cpd14544 MYWAIWDQTCHPTH-YCIQJMEESA-M MNXM2090 5-ammoniopentanamide C5H13N2O 1 117.169 InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)/p+1 NC(=O)CCCC[NH3+] chebi:58382 OTIAVLWNTIXJDO-UHFFFAOYSA-O MNXM2091 5-L-glutamyl amino acid C7H10N2O5R -1 [NH3+][C@@H](CCC(=O)NC([*])C([O-])=O)C([O-])=O chebi:77644 MNXM2092 6-deoxotyphasterol C28H50O3 0 434.6948 InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C chebi:20717 WPHVOXMMNSLJSF-DAWJDVIISA-N MNXM2093 6-methylsalicylate C8H7O3 -1 151.1399 InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1 Cc1cccc(O)c1C([O-])=O chebi:36658 HCJMNOSIAGSZBM-UHFFFAOYSA-M MNXM2094 7,8-dihydroxykynurenate C10H6NO5 -1 220.1589 InChI=1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)/p-1 Oc1ccc2c(O)cc(nc2c1O)C([O-])=O chebi:58171 TYPRWJJYCBNAQC-UHFFFAOYSA-M MNXM2095 abacavir monophosphate C14H17N6O4P -2 364.2974 InChI=1S/C14H19N6O4P/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-24-25(21,22)23/h1,4,7-10H,2-3,5-6H2,(H2,21,22,23)(H3,15,17,18,19)/p-2/t8-,10+/m1/s1 Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](COP([O-])([O-])=O)C=C3)c2n1 chebi:64112 YQBOXVWMECPEJS-SCZZXKLOSA-L MNXM2096 9-riburonosyladenine C10H10N5O5 -1 280.2174 InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/p-1/t4-,5+,6-,9+/m0/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C([O-])=O chebi:57605 IBYWUFHJUDTSOC-SOVPELCUSA-M MNXM2097 aldehydo-D-mannose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1 [H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO chebi:37675 GZCGUPFRVQAUEE-KVTDHHQDSA-N MNXM2098 Alkylated DNA with 1-methyladenine NA NA NA reactome:113675 NA MNXM2099 all-trans-phytofluene C40H62 0 542.9203 InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:28129 OVSVTCFNLSGAMM-OUOOUFEBSA-N MNXM2100 apocytochrome c C8H12N4O4S2R4 0 SC[C@H](NC(*)=O)C(=O)N*.SC[C@H](NC(*)=O)C(=O)N* chebi:15697 MNXM2101 atrazine C8H14ClN5 0 215.683 InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) CCNc1nc(Cl)nc(NC(C)C)n1 chebi:15930 MXWJVTOOROXGIU-UHFFFAOYSA-N MNXM2102 benzoin C14H12O2 0 212.2439 InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H OC(C(=O)c1ccccc1)c1ccccc1 chebi:17682 ISAOCJYIOMOJEB-UHFFFAOYSA-N MNXM2103 beta-D-galactopyranosyl-(1->3)-N-acetyl-D-glucosamine C14H25NO11 0 383.3484 InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1 CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chebi:27707 HMQPEDMEOBLSQB-RPHKZZMBSA-N MNXM2104 betalamic acid C9H8NO5 -1 210.1641 InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/p-1/b5-1-/t7-/m0/s1 [O-]C(=O)[C@@H]1C\C(=C/C=O)C=C([NH2+]1)C([O-])=O chebi:27483 YQDKULBMDMPFLH-FSRBREEPSA-M MNXM2105 butanoyl phosphate C4H7O5P -2 166.0702 InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)/p-2 CCCC(=O)OP([O-])([O-])=O chebi:58079 JSHMCUNOMIZJDJ-UHFFFAOYSA-L MNXM2106 cationic chitosan H2O(C6H12NO4)n chebi:57704 MNXM2108 (E)-cinnamaldehyde C9H8O 0 132.1592 InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ O=C\C=C\c1ccccc1 chebi:16731 KJPRLNWUNMBNBZ-QPJJXVBHSA-N MNXM2109 cocaine C17H22NO4 1 304.3603 InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m0/s1 [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C chebi:60056 ZPUCINDJVBIVPJ-LJISPDSOSA-O MNXM2110 oxidized coenzyme F420-1 C24H25N4O15P -4 640.4491 InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H6,25,26,27,29,32,33,35,36,37,38,39,40,41)/p-4/t10-,14-,16-,17+,19-/m0/s1 C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O chebi:59920 VXLZCIMPZIERNZ-LADHFWMSSA-J MNXM2111 coumarin C9H6O2 0 146.1427 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H O=c1ccc2ccccc2o1 chebi:28794 ZYGHJZDHTFUPRJ-UHFFFAOYSA-N MNXM2112 D-cysteine zwitterion C3H7NO2S 0 121.158 InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 [NH3+][C@H](CS)C([O-])=O chebi:35236 XUJNEKJLAYXESH-UWTATZPHSA-N MNXM2113 D-xylonate C5H9O6 -1 165.1219 InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m1/s1 OC[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O chebi:17746 QXKAIJAYHKCRRA-FLRLBIABSA-M MNXM2114 delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside C24H20O15 -2 548.4077 InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p-2/t16-,20-,21+,22-,24-/m1/s1 O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@@H]1O chebi:77887 FNFHDAUGLIPVPU-XQKZCQIMSA-L MNXM2115 (Z)-desulfoglucotropeolin C14H19NO6S 0 329.369 InChI=1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1 OC[C@H]1O[C@@H](S\C(Cc2ccccc2)=N/O)[C@H](O)[C@@H](O)[C@@H]1O chebi:136422 QXWFHEDNDCNERW-RFEZBLSLSA-N MNXM2117 dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose C16H26N3O14P2 -1 546.3374 InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]([NH3+])[C@H]1O chebi:63305 KVYJLJOGNUNRJK-FQLHZTMTSA-M MNXM2118 ent-kaur-16-en-19-ol C20H32O 0 288.4675 InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16+,17-,18-,19+,20+/m0/s1 [H][C@@]12CC[C@H]3C[C@]1(CC3=C)CC[C@]1([H])[C@](C)(CO)CCC[C@@]21C chebi:15416 TUJQVRFWMWRMIO-GNVSMLMZSA-N MNXM2119 erythromycin C C36H66NO13 1 720.9076 InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chebi:64258 MWFRKHPRXPSWNT-QNPWSHAKSA-O MNXM2120 ethylbenzene C8H10 0 106.165 InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 CCc1ccccc1 chebi:16101 YNQLUTRBYVCPMQ-UHFFFAOYSA-N MNXM2121 fluoroacetaldehyde C2H3FO 0 62.043 InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2 [H]C(=O)CF chebi:14272 YYDWYJJLVYDJLV-UHFFFAOYSA-N MNXM2124 2-aminomalonate semialdehyde C3H5NO3 0 103.0767 InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1 [H]C(=O)[C@H]([NH3+])C([O-])=O chebi:77662 XMTCKNXTTXDPJX-REOHCLBHSA-N MNXM2125 L-allo-threonine C4H9NO3 0 119.1192 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 C[C@H](O)[C@H]([NH3+])C([O-])=O chebi:58585 AYFVYJQAPQTCCC-HRFVKAFMSA-N MNXM2126 L-lactyl-2-diphospho-5'-guanosine C13H16N5O13P2 -3 512.241 InChI=1S/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H3,14,16,17,21)/p-3/t4-,5+,7+,8+,11+/m0/s1 C[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C([O-])=O chebi:59435 JAIRGSHHKMPRGE-LJRSMJOYSA-K MNXM2128 lactose 6-phosphate C12H21O14P -2 420.2616 InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O chebi:79080 ITPHOIFCAFNCLL-QKKXKWKRSA-L MNXM2129 luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)] C27H23O18 -3 635.4624 InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/p-3/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1 O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)C([O-])=O)O[C@@H]([C@H]1O)C([O-])=O chebi:77989 PBBVWJQPAZYQDB-DBFWEQBMSA-K MNXM2131 methylarsonate CH4AsO3 -1 138.9628 InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-1 C[As](O)([O-])=O chebi:33409 QYPPRTNMGCREIM-UHFFFAOYSA-M MNXM2132 methylarsonous acid CH5AsO2 0 123.9708 InChI=1S/CH5AsO2/c1-2(3)4/h3-4H,1H3 C[As](O)O chebi:17826 OXBIRPQQKCQWGV-UHFFFAOYSA-N MNXM2133 mevaldate C6H9O4 -1 145.1338 InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/p-1 CC(O)(CC=O)CC([O-])=O chebi:58219 CWCYSIIDJAVQSK-UHFFFAOYSA-M MNXM2134 N(6)-(dimethylallyl)adenosine 5'-phosphate C15H20N5O7P -2 413.3235 InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1 CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:57526 DUISZFLWBAPRBR-SDBHATRESA-L MNXM2135 N(6)-acetyl-N(6)-hydroxy-L-lysine C8H16N2O4 0 204.2236 InChI=1S/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/t7-/m0/s1 CC(=O)N(O)CCCC[C@H]([NH3+])C([O-])=O chebi:58122 YXKGOSZASIKYPU-ZETCQYMHSA-N MNXM2136 N,N-dihydroxy-L-tyrosine C9H10NO5 -1 212.1799 InChI=1S/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/p-1/t8-/m0/s1 ON(O)[C@@H](Cc1ccc(O)cc1)C([O-])=O chebi:57270 QPHSFUGCBGILSS-QMMMGPOBSA-M MNXM2137 N-(6-aminohexanoyl)-6-aminohexanoate C12H24N2O3 0 244.3306 InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17) [NH3+]CCCCCC(=O)NCCCCCC([O-])=O chebi:58798 IWENLYKHSZCPRD-UHFFFAOYSA-N MNXM2138 N-acetyl-beta-D-glucosamine C8H15NO6 0 221.2078 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O chebi:28009 OVRNDRQMDRJTHS-FMDGEEDCSA-N MNXM2139 N-acetyl-L-aspartate C6H7NO5 -2 173.1246 InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1 CC(=O)N[C@@H](CC([O-])=O)C([O-])=O chebi:16953 OTCCIMWXFLJLIA-BYPYZUCNSA-L MNXM2140 alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11')-N-acylsphing-4-enine C67H111N4O39R -2 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]2NC(C)=O)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:78445 MNXM2141 N-methyl-L-glutamate(1-) C6H10NO4 -1 160.1484 InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 C[NH2+][C@@H](CCC([O-])=O)C([O-])=O chebi:29083 XLBVNMSMFQMKEY-BYPYZUCNSA-M MNXM2142 a nitrile CNR 0 [*]C#N chebi:18379 MNXM2143 nitroethane C2H5NO2 0 75.0666 InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3 CC[N+]([O-])=O chebi:16268 MCSAJNNLRCFZED-UHFFFAOYSA-N MNXM2144 obtusifoliol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24?,27+,28+,29-,30+/m1/s1 CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3 chebi:17791 MMNYKQIDRZNIKT-YLANKJTKSA-N MNXM2145 orcinol C7H8O2 0 124.1372 InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 Cc1cc(O)cc(O)c1 chebi:16536 OIPPWFOQEKKFEE-UHFFFAOYSA-N MNXM2146 Oxidized flavoprotein NA seed:cpd12264 MNXM2147 oxomalonate C3O5 -2 116.0302 InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-2 [O-]C(=O)C(=O)C([O-])=O chebi:17121 XEEVLJKYYUVTRC-UHFFFAOYSA-L MNXM2149 perillyl aldehyde C10H14O 0 150.2176 InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3 [H]C(=O)C1=CCC(CC1)C(C)=C chebi:15421 RUMOYJJNUMEFDD-UHFFFAOYSA-N MNXM2150 Phosphatidylethanolamine (dioctadec-11-enoyl, n-C18:1) C41H78N1O8P1 0 NA bigg:pe181 NA MNXM2151 plastoquinone-9 C53H80O2 0 749.2011 InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O chebi:28377 FKUYMLZIRPABFK-IQSNHBBHSA-N MNXM2152 precorrin-1(8-) C41H38N4O16 -8 842.762 InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1 C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N\C1=C/c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O chebi:58893 CJLVUWULFKHGFB-NZCAJUPMSA-F MNXM2153 3-hydroxy-1H-quinolin-4-one C9H7NO2 0 161.1574 InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12) Oc1c[nH]c2ccccc2c1=O chebi:16569 BHTNYVRPYQQOMJ-UHFFFAOYSA-N MNXM2154 Reduced flavoprotein NA seed:cpd12238 MNXM2155 Renilla luciferin C26H21N3O2 0 407.4638 InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2 Oc1ccc(cc1)-c1cn2c(nc(Cc3ccccc3)c2=O)c(Cc2ccccc2)[nH]1 chebi:16531 KAEGGIFPLJZUOZ-UHFFFAOYSA-N MNXM2157 UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetyl-alpha-D-glucosamine C31H51N3O19P2 -2 831.694 InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-2/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O chebi:61494 TZSJGZGYQDNRRX-MPLCHSTDSA-L MNXM2158 UDP-alpha-D-galactofuranose C15H22N2O17P2 -2 564.287 InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/p-2/t5-,6-,8-,9-,10-,11-,12+,13-,14-/m1/s1 [H][C@]1(O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO chebi:66915 ZQLQOXLUCGXKHS-SIAUPFDVSA-L MNXM2159 vinylacetyl-CoA C25H36N7O17P3S -4 831.579 InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C chebi:57396 UATIGEHITDTAGF-CITAKDKDSA-J MNXM2160 (2-hydroxyphenyl)acetate C8H7O3 -1 151.1399 InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 Oc1ccccc1CC([O-])=O chebi:62423 CCVYRRGZDBSHFU-UHFFFAOYSA-M MNXM2161 (2E)-3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate C9H9O4 -1 181.1659 InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/b5-4+/t7-,9+/m0/s1 O[C@H]1C=CC=C(\C=C\C([O-])=O)[C@H]1O chebi:61451 AEUBLTTWYCDTGM-HXOXMVQHSA-M MNXM2162 (6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpan C20H20O5 0 340.3698 InChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-,20+/m0/s1 [H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c(CC=C(C)C)c(O)ccc21 chebi:50036 NLHMQOCIFRDSNU-VQTJNVASSA-N MNXM2164 2-(R)-hydroxypropyl-coenzyme M C5H11O4S2 -1 199.269 InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m1/s1 C[C@@H](O)CSCCS([O-])(=O)=O chebi:58458 QWNJCCLFGYAGRK-RXMQYKEDSA-M MNXM2165 (R)-prunasin C14H17NO6 0 295.2879 InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1 OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:17396 ZKSZEJFBGODIJW-GMDXDWKASA-N MNXM2166 2-(S)-hydroxypropyl-coenzyme M C5H11O4S2 -1 199.269 InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m0/s1 C[C@H](O)CSCCS([O-])(=O)=O chebi:58430 QWNJCCLFGYAGRK-YFKPBYRVSA-M MNXM2167 1,2-dihydrovomilenine C21H24N2O3 0 352.4269 InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,18-,19+,20+,21+/m0/s1 [H][C@@]12Nc3ccccc3[C@]11C[C@H]3C([C@H]1OC(C)=O)[C@@]1([H])C[C@]2([H])N3[C@H](O)\C1=C\C chebi:17372 DRMGJVPVCAJMDJ-OEJJZAABSA-N MNXM2168 1,4,5,6-tetrahydro-6-oxonicotinate C6H6NO3 -1 140.1173 InChI=1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/p-1 [O-]C(=O)C1=CNC(=O)CC1 chebi:57777 SDKCWSUZEUBWLP-UHFFFAOYSA-M MNXM2169 1-acyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphocholine C27H51NO8PR 0 CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C chebi:58293 MNXM2170 1-amino-1-deoxy-scyllo-inositol C6H14NO5 1 180.1785 InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2-,3+,4+,5-,6- [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O chebi:57671 JXAOTICXQLILTC-CDRYSYESSA-O MNXM2171 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate C7H15N3O8P -1 300.1836 InChI=1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/p-1/t1-,2-,3+,4+,5-,6- NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O chebi:57656 LQSANMIGNWXLNF-CDRYSYESSA-M MNXM2172 1-methylnicotinamide C7H9N2O 1 137.1586 InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 C[n+]1cccc(c1)C(N)=O chebi:16797 LDHMAVIPBRSVRG-UHFFFAOYSA-O MNXM2173 2'-aminobiphenyl-2,3-diol C12H11NO2 0 201.2212 InChI=1S/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2 Nc1ccccc1-c1cccc(O)c1O chebi:29010 WPDDFIBFWKUENN-UHFFFAOYSA-N MNXM2174 dIDP C10H11N4O10P2 -3 409.1643 InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1 O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O chebi:62286 BKUSIKGSPSFQAC-RRKCRQDMSA-K MNXM2175 2'-deoxyribonucleoside diphosphate chebi:17955 MNXM2176 2,3-dihydrogossypetin C15H12O8 0 320.251 InChI=1S/C15H12O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,13-14,16-20,22H/t13-,14+/m0/s1 O[C@@H]1[C@H](Oc2c(O)c(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 chebi:16965 ZHPLPRUARZZBET-UONOGXRCSA-N MNXM2177 2-dehydro-L-idonate C6H9O7 -1 193.132 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4-/m0/s1 OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O chebi:36602 VBUYCZFBVCCYFD-NUNKFHFFSA-M MNXM2178 2-demethylmenaquinone-8 C50H70O2 0 703.0896 InChI=1S/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O chebi:48455 GDUBPWSFXUAETN-AENDIINCSA-N MNXM2179 2-deoxy-D-ribose 5-phosphate C5H9O7P -2 212.0956 InChI=1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/p-2/t4-,5+/m0/s1 O[C@H](COP([O-])([O-])=O)[C@@H](O)CC=O chebi:57651 ALQNUOMIEBHXQG-CRCLSJGQSA-L MNXM2181 2-hydroxychromene-2-carboxylate C10H7O4 -1 191.1607 InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/p-1 OC1(Oc2ccccc2C=C1)C([O-])=O chebi:59350 LGYIZQLNYONEFJ-UHFFFAOYSA-M MNXM2182 3'-CMP C9H12N3O8P -2 321.1817 InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1 Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]2O)c(=O)n1 chebi:60875 UOOOPKANIPLQPU-XVFCMESISA-L MNXM2183 3'-GMP C10H12N5O8P -2 361.2058 InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O chebi:60732 ZDPUTNZENXVHJC-UUOKFMHZSA-L MNXM2184 3'-UMP C9H11N2O9P -2 322.1665 InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O chebi:60784 FOGRQMPFHUHIGU-XVFCMESISA-L MNXM2185 (2Z)-2-(acetamidomethylene)-3-(hydroxymethyl)succinate C8H9NO6 -2 215.1613 InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/p-2/b5-2- CC(=O)NC=C(C(CO)C([O-])=O)C([O-])=O chebi:19418 BHXUWJPOOLFBAP-DJWKRKHSSA-L MNXM2186 3-chloro-cis,cis-muconate C6H3ClO4 -2 174.54 InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+ [O-]C(=O)\C=C/C(/Cl)=C\C([O-])=O chebi:17589 ICMVYBXQDUXEEE-BXTBVDPRSA-L MNXM2187 3-demethylubiquinol-8 C48H74O4 0 715.0988 InChI=1S/C48H74O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,49-51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+ COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O chebi:61705 QURLIMHPCRKMJP-WDXILIIOSA-N MNXM2188 3-hydroxypimeloyl-CoA C28H41N7O20P3S -5 920.649 InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t15?,16-,21-,22-,23+,27-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC([O-])=O chebi:57343 VGEBXBQECGWCRH-JXUSAFQPSA-I MNXM2189 3,4-dihydroxypyridine C5H5NO2 0 111.0987 InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7) Oc1ccncc1O chebi:29053 ZCUUVWCJGRQCMZ-UHFFFAOYSA-N MNXM2190 3-maleylpyruvate C7H4O6 -2 184.1042 InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/b2-1- [O-]C(=O)\C=C/C(=O)CC(=O)C([O-])=O chebi:16727 AZCFLHZUFANAOR-UPHRSURJSA-L MNXM2191 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate C24H37O5 -1 405.5481 InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C)[C@H](C)CCC([O-])=O chebi:11901 MIHNUBCEFJLAGN-DMMBONCOSA-M MNXM2192 3alpha-hydroxy-5beta-androstan-17-one C19H30O2 0 290.4403 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C chebi:28195 QGXBDMJGAMFCBF-BNSUEQOYSA-N MNXM2193 4-cholesten-7alpha,12alpha,27-triol-3-one NA NA NA reactome:193813 NA MNXM2194 4-formylbenzenesulfonate C7H5O4S -1 185.178 InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1 [H]C(=O)c1ccc(cc1)S([O-])(=O)=O chebi:11987 XSAOGXMGZVFIIE-UHFFFAOYSA-M MNXM2195 4-hydroxy-3-all-trans-octaprenylbenzoate C47H69O3 -1 682.0495 InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O chebi:1617 UTIBHEBNILDQKX-LQOKPSQISA-M MNXM2196 4-hydroxy-4-methyl-2-oxoglutarate C6H6O6 -2 174.1093 InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/p-2 CC(O)(CC(=O)C([O-])=O)C([O-])=O chebi:58276 YRWAMSXHYBBHFL-UHFFFAOYSA-L MNXM2197 5'-dehydroadenosine C10H11N5O4 0 265.2254 InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 [H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 chebi:1958 CWNMDMYGRVHXDR-KQYNXXCUSA-N MNXM2200 5alpha-androstane-3,17-dione C19H28O2 0 288.4244 InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C chebi:15994 RAJWOBJTTGJROA-WZNAKSSCSA-N MNXM2201 5alpha-cholestane-3beta,5,6beta-triol C27H48O3 0 420.6682 InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:28082 YMMFNKXZULYSOQ-RUXQDQFYSA-N MNXM2206 7-chloro-L-tryptophan C11H11ClN2O2 0 238.67 InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1 [NH3+][C@@H](Cc1c[nH]c2c(Cl)cccc12)C([O-])=O chebi:58713 DMQFGLHRDFQKNR-VIFPVBQESA-N MNXM2207 7-cyano-7-deazaguanine C7H5N5O 0 175.1475 InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13) Nc1nc2[nH]cc(C#N)c2c(=O)[nH]1 chebi:45075 FMKSMYDYKXQYRV-UHFFFAOYSA-N MNXM2208 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoate C18H29O3 -1 293.4216 InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m1/s1 CC\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)CCC1=O chebi:15720 BZXZFDKIRZBJEP-GTOOTHNYSA-M MNXM2209 9-cis-retinal C20H28O 0 284.4357 InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13+ C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O chebi:78273 NCYCYZXNIZJOKI-MKOSUFFBSA-N MNXM2210 (2E,6E,10E,14E)-geranylfarnesyl diphosphate C25H41O7P2 -3 515.538 InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O chebi:57907 JMVSBFJBMXQNJW-GIXZANJISA-K MNXM2211 alpha-santonin C15H18O3 0 246.3016 InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 [H][C@@]12CC[C@@]3(C)C=CC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C chebi:16363 XJHDMGJURBVLLE-BOCCBSBMSA-N MNXM2212 aminoacetaldehyde C2H6NO 1 60.0746 InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2/p+1 [NH3+]CC=O chebi:58213 LYIIBVSRGJSHAV-UHFFFAOYSA-O MNXM2214 apo-ACP HOR 0 NA seed:cpd12370 MNXM2215 aquacob(III)alamin C62H90CoN13O15P 1 1347.3625 InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 N12C3=C(C4=[N+]5C(C(C)(C)[C@@H]4CCC(N)=O)=CC4=[N+]6C(=C(C7=[N+]8[C@@]([C@@]1([H])[C@@H]([C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](n3c9c([n+]([Co-3]2568[O+]([H])[H])c3)cc(c(C)c9)C)O[C@@H]1CO)CC(N)=O)([C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C)C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C chebi:15852 YOZNUFWCRFCGIH-WZHZPDAFSA-L MNXM2216 2-hydroxybiphenyl C12H10O 0 170.2072 InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H Oc1ccccc1-c1ccccc1 chebi:17043 LLEMOWNGBBNAJR-UHFFFAOYSA-N MNXM2217 norspermidine C6H20N3 3 134.2415 InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+3 [NH3+]CCC[NH2+]CCC[NH3+] chebi:57920 OTBHHUPVCYLGQO-UHFFFAOYSA-Q MNXM2218 cyclic di-3',5'-guanylate C20H22N10O14P2 -2 688.3959 InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/p-2/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O chebi:58805 PKFDLKSEZWEFGL-MHARETSRSA-L MNXM2219 carboxy hexacosanoyl-CoA C48H82N7O19P3S -4 1185 NA seed:cpd15937 MNXM2221 cis-3,4-leucopelargonidin C15H14O6 0 290.2681 InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1 O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1 chebi:17343 FSVMLWOLZHGCQX-SOUVJXGZSA-N MNXM2222 CoA-glutathione C31H46N10O22P3S2 -5 1067.805 InChI=1S/C31H51N10O22P3S2/c1-31(2,24(47)28(49)35-6-5-18(42)34-7-8-67-68-11-16(27(48)36-9-20(44)45)40-19(43)4-3-15(32)30(50)51)12-60-66(57,58)63-65(55,56)59-10-17-23(62-64(52,53)54)22(46)29(61-17)41-14-39-21-25(33)37-13-38-26(21)41/h13-17,22-24,29,46-47H,3-12,32H2,1-2H3,(H,34,42)(H,35,49)(H,36,48)(H,40,43)(H,44,45)(H,50,51)(H,55,56)(H,57,58)(H2,33,37,38)(H2,52,53,54)/p-5/t15-,16-,17+,22+,23+,24-,29+/m0/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O chebi:60023 JYKWMJBUIXNJOG-QEWSFFBISA-I MNXM2223 DIBOA C8H7NO4 0 181.1455 InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H OC1Oc2ccccc2N(O)C1=O chebi:63558 COVOPZQGJGUPEY-UHFFFAOYSA-N MNXM2224 dTDP-3-amino-3,6-dideoxy-alpha-D-glucose C16H26N3O14P2 -1 546.3374 InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]([NH3+])[C@@H]1O chebi:63265 KVYJLJOGNUNRJK-HALQBZCBSA-M MNXM2225 dTDP-3-dehydro-6-deoxy-alpha-D-glucose C16H22N2O15P2 -2 544.2989 InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11-,13-,15-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O chebi:63269 GTUIYEAZCHHLMA-BGLXAFIRSA-L MNXM2226 ecgonine methyl ester C10H18NO3 1 200.2543 InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1 [H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(=O)OC)[NH+]2C chebi:59908 QIQNNBXHAYSQRY-UYXSQOIJSA-O MNXM2227 L-ectoine C6H10N2O2 0 142.1558 InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 CC1=[NH+][C@@H](CCN1)C([O-])=O chebi:58515 WQXNXVUDBPYKBA-YFKPBYRVSA-N MNXM2228 Electron-transferring flavoprotein NA seed:cpd12505 MNXM2229 ETF-Reduced NA seed:cpd27006 MNXM2232 GDP-6-deoxy-alpha-D-talose C16H23N5O15P2 -2 587.3269 InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,7+,8-,9+,10-,11+,14-,15-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@H]1O chebi:57638 LQEBEXMHBLQMDB-UUZHTGJLSA-L MNXM2233 GDP-alpha-D-mannuronate C16H20N5O17P2 -3 616.3025 InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/p-3/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C([O-])=O)[C@@H](O)[C@H]1O chebi:84886 DNBSDUDYNPJVCN-ZXTXFPBHSA-K MNXM2234 cis-geranoyl-CoA(4-) C31H46N7O17P3S -4 913.722 InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b19-13+/t20-,24-,25-,26+,30-/m1/s1 CC(C)=CCC\C(C)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57377 FWLPCGPDGSQPGT-WJGFBNMQSA-J MNXM2235 geranylgeraniol C20H34O 0 290.4834 InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+ CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO chebi:24229 OJISWRZIEWCUBN-QIRCYJPOSA-N MNXM2238 hydroxymalonate C3H2O5 -2 118.0461 InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2 OC(C([O-])=O)C([O-])=O chebi:17649 ROBFUDYVXSDBQM-UHFFFAOYSA-L MNXM2239 indole-3-acetamide C10H10N2O 0 174.1992 InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) NC(=O)Cc1c[nH]c2ccccc12 chebi:16031 ZOAMBXDOGPRZLP-UHFFFAOYSA-N MNXM2240 indoxyl C8H7NO 0 133.1473 InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H Oc1c[nH]c2ccccc12 chebi:17840 PCKPVGOLPKLUHR-UHFFFAOYSA-N MNXM2241 BCAA-CoAs NA NA NA reactome:508261 NA MNXM2243 L-homolanthionine C8H16N2O4S 0 236.289 InChI=1S/C8H16N2O4S/c9-5(7(11)12)1-3-15-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1 [NH3+][C@@H](CCSCC[C@H]([NH3+])C([O-])=O)C([O-])=O chebi:62856 MBEPFGPQVBIIES-WDSKDSINSA-N MNXM2244 L-lanthionine C6H12N2O4S 0 208.235 InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 [NH3+][C@@H](CSC[C@H]([NH3+])C([O-])=O)C([O-])=O chebi:21347 DWPCPZJAHOETAG-IMJSIDKUSA-N MNXM2245 L-methionine (R)-S-oxide C5H11NO3S 0 165.211 InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1 C[S@@](=O)CC[C@H]([NH3+])C([O-])=O chebi:58773 QEFRNWWLZKMPFJ-ZXPFJRLXSA-N MNXM2246 L-methionine S-oxide C5H11NO3S 0 165.211 InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 CS(=O)CC[C@H]([NH3+])C([O-])=O chebi:17016 QEFRNWWLZKMPFJ-YGVKFDHGSA-N MNXM2248 L-rhamnonate C6H11O6 -1 179.1485 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5+/m0/s1 C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O chebi:58118 NBFWIISVIFCMDK-QMKXCQHVSA-M MNXM2249 laminarabiose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12+/m1/s1 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:18411 QIGJYVCQYDKYDW-LCOYTZNXSA-N MNXM2250 leachianone G C20H20O6 0 356.3692 InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1 CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O chebi:50208 VBOYLFNGTSLAAZ-SFHVURJKSA-N MNXM2251 limit dextrin chebi:28912 MNXM2252 loganate C16H23O10 -1 375.3484 InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/p-1/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1 [H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O chebi:18052 JNNGEAWILNVFFD-CDJYTOATSA-M MNXM2254 Mg-protoporphyrin IX C34H30MgN4O4 -2 582.932 InChI=1S/C34H34N4O4.Mg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; CC1=C(CCC([O-])=O)C2=N\C\1=C/c1c(C)c(C=C)c3\C=C4/N=C(/C=c5/c(C)c(CCC([O-])=O)\c(=C\2)n5[Mg]n13)C(C=C)=C4C chebi:60492 REJJDEGSUOCEEW-RGGAHWMASA-J MNXM2255 Mn(2+) Mn 2 54.93695 InChI=1S/Mn/q+2 [Mn++] chebi:29035 WAEMQWOKJMHJLA-UHFFFAOYSA-N MNXM2256 N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine C12H21N3O8 0 335.3104 InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O chebi:58080 YTTRPBWEMMPYSW-HRRFRDKFSA-N MNXM2257 N(5)-ethyl-L-glutamine zwitterion C7H14N2O3 0 174.1977 InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 CCNC(=O)CC[C@H]([NH3+])C([O-])=O chebi:58128 DATAGRPVKZEWHA-YFKPBYRVSA-N MNXM2258 N(6)-hydroxy-L-lysine C6H14N2O3 0 162.187 InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1 [NH3+][C@@H](CCCCNO)C([O-])=O chebi:57820 FZQOIMPLZAYIKU-YFKPBYRVSA-N MNXM2259 N(6)-methyl-AMP C11H14N5O7P -2 359.233 InChI=1S/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/p-2/t5-,7-,8-,11-/m1/s1 CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:40196 WETVNPRPZIYMAC-IOSLPCCCSA-L MNXM2260 N,N-dimethylaniline N-oxide C8H11NO 0 137.179 InChI=1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3 CN(C)(=O)c1ccccc1 chebi:17735 LKQUDAOAMBKKQW-UHFFFAOYSA-N MNXM2261 N,N-dimethylethanolamine phosphate C4H11NO4P -1 168.1088 InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1 C[NH+](C)CCOP([O-])([O-])=O chebi:58641 BLHVJAAEHMLMOI-UHFFFAOYSA-M MNXM2262 N-acetyl-D-glucosaminate C8H14NO7 -1 236.1998 InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-1/t4-,5-,6-,7-/m1/s1 CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O chebi:38439 LZKNVSNNPRQZJB-DBRKOABJSA-M MNXM2263 N-acetyl-D-muramate C11H18NO8 -1 292.2631 InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6-,7-,8-,9-,11?/m1/s1 C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C([O-])=O chebi:28881 MNLRQHMNZILYPY-MKFCKLDKSA-M MNXM2264 N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine-diphosphoundecaprenol C87H139N7O23P2 -4 1713.0174 InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-4/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1 C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O chebi:61387 PNWZQTONLRRPST-KLDRQJOASA-J MNXM2265 N-formylanthranilate C8H6NO3 -1 164.1387 InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/p-1 [O-]C(=O)c1ccccc1NC=O chebi:18410 LLLPDUXGHXIXIW-UHFFFAOYSA-M MNXM2266 N-methylpyridinium C6H8N 1 94.1339 InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1 C[n+]1ccccc1 chebi:15761 PQBAWAQIRZIWIV-UHFFFAOYSA-N MNXM2267 N-sulfo-D-glucosamine C6H12NO8S -1 258.227 InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4-,5-,6?/m1/s1 OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O chebi:57868 PRDZVHCOEWJPOB-IVMDWMLBSA-M MNXM2268 neopinone C18H20NO3 1 298.3558 InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1 COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC=C35 chebi:59950 LJVKMVSYTWPNGA-UUWFMWQGSA-O MNXM2269 octadecanal C18H36O 0 268.4778 InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3 CCCCCCCCCCCCCCCCCC=O chebi:17034 FWWQKRXKHIRPJY-UHFFFAOYSA-N MNXM2271 pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine C36H36O18 0 756.6602 InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:58640 MLLMLJXCGLXOIJ-AQAMAIGXSA-N MNXM2272 phenylglyoxylyl-CoA C29H36N7O18P3S -4 895.621 InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,21-,22-,23+,27-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1 chebi:58811 FISPFQWSJIRGHD-SVHODSNWSA-J MNXM2273 Phosphatidyl 1D myo inositol (yeast specific) C4140H7644O1300P100 -100 NA bigg:ptd1ino_SC NA MNXM2275 pregnenolone sulfate C21H31O5S -1 395.533 InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/p-1/t15-,16-,17+,18-,19-,20-,21+/m0/s1 [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS([O-])(=O)=O chebi:133000 DIJBBUIOWGGQOP-QGVNFLHTSA-M MNXM2276 pseudouridine 5'-phosphate C9H11N2O9P -2 322.1665 InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/p-2/t4-,5-,6-,7+/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1c[nH]c(=O)[nH]c1=O chebi:58380 MOBMOJGXNHLLIR-GBNDHIKLSA-L MNXM2277 pyrazole C3H4N2 0 68.0773 InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) c1cn[nH]c1 chebi:17241 WTKZEGDFNFYCGP-UHFFFAOYSA-N MNXM2278 R2coa hs XCO2C21H31N7O15P3S NA bigg:R2coa_hs MNXM2280 salutaridine C19H22NO4 1 328.3817 InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/t13-,19+/m1/s1 COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O chebi:58061 GVTRUVGBZQJVTF-YJYMSZOUSA-O MNXM2281 scytalone C10H10O4 0 194.184 InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2 OC1CC(=O)c2c(O)cc(O)cc2C1 chebi:16945 RTWVXIIKUFSDJB-UHFFFAOYSA-N MNXM2282 selenate O4Se -2 142.96 InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 [O-][Se]([O-])(=O)=O chebi:15075 QYHFIVBSNOWOCQ-UHFFFAOYSA-L MNXM2283 (E)-sinapoyl aldehyde C11H12O4 0 208.2106 InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+ [H]C(=O)\C=C\c1cc(OC)c(O)c(OC)c1 chebi:27949 CDICDSOGTRCHMG-ONEGZZNKSA-N MNXM2284 sterigmatocystin C18H12O6 0 324.2843 InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1 [H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O chebi:18227 UTSVPXMQSFGQTM-DCXZOGHSSA-N MNXM2286 streptomycin 6-phosphate C21H41N7O15P 1 662.5614 InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O chebi:57787 BWVNOTYEDMJNDA-TWBNDLJKSA-O MNXM2287 sulochrin C17H15O7 -1 331.2973 InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3/p-1 COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1[O-] chebi:77639 YJRLSCDUYLRBIZ-UHFFFAOYSA-M MNXM2288 taurocholate C26H44NO7S -1 514.696 InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS([O-])(=O)=O chebi:36257 WBWWGRHZICKQGZ-HZAMXZRMSA-M MNXM2289 testosterone acetate C21H30O3 0 330.4611 InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1 [H][C@@]12CC[C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:16524 DJPZSBANTAQNFN-PXQJOHHUSA-N MNXM2290 Tetradecenoyl-CoA (n-C14:1CoA) C35H56N7O17P3S -4 NA bigg:tdecoa NA MNXM2291 theophylline C7H8N4O2 0 180.164 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) Cn1c2nc[nH]c2c(=O)n(C)c1=O chebi:28177 ZFXYFBGIUFBOJW-UHFFFAOYSA-N MNXM2292 trypanothione disulfide(1+) C27H48N9O10S2 1 722.854 InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p+1/t16-,17-,18-,19-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC(=O)NCCC[NH2+]CCCCNC(=O)CNC1=O)C([O-])=O chebi:58661 LZMSXDHGHZKXJD-VJANTYMQSA-O MNXM2293 umbelliferone C9H6O3 0 162.1421 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H Oc1ccc2ccc(=O)oc2c1 chebi:27510 ORHBXUUXSCNDEV-UHFFFAOYSA-N MNXM2294 (2R,3S)-3-phenylcyclohexa-3,5-diene-1,2-diol C12H12O2 0 188.2225 InChI=1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m0/s1 O[C@H]1C=CC=C([C@H]1O)c1ccccc1 chebi:32922 UMAHGMFKBJHGME-NWDGAFQWSA-N MNXM2295 a (2S)-2-hydroxycarboxylate C2H2O3R -1 O[C@@H]([*])C([O-])=O chebi:58123 MNXM2296 3-(3,5-diiodo-4-hydroxyphenyl)pyruvate C9H4I2O4 -2 429.9357 InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-2 [O-]C(=O)C(=O)Cc1cc(I)c([O-])c(I)c1 chebi:58023 TZPLBTUUWSVGCY-UHFFFAOYSA-L MNXM2297 (3R)-beta-leucine zwitterion C6H13NO2 0 131.1729 InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 CC(C)[C@H]([NH3+])CC([O-])=O chebi:57428 GLUJNGJDHCTUJY-RXMQYKEDSA-N MNXM2299 (5-L-glutamyl)-L-amino acid C7H10N2O5R -1 [NH3+][C@@H](CCC(=O)N[C@@H](*)C([O-])=O)C([O-])=O chebi:17690 MNXM2300 (6S)-6-hydroxyhyoscyamine C17H24NO4 1 306.3762 InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12-,13-,14?,15+,16-/m0/s1 C[NH+]1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)C(CO)c1ccccc1 chebi:57459 WTQYWNWRJNXDEG-VXUTWAGNSA-O MNXM2301 (7S)-salutaridinol C19H24NO4 1 330.3976 InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/p+1/t13-,14+,19+/m1/s1 COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O chebi:58463 LLSADFZHWMEBHH-TYILLQQXSA-O MNXM2302 (9S)-hydroperoxy-(10E,12Z,15Z)-octadecatrienoate C18H29O4 -1 309.421 InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m1/s1 CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO chebi:60962 RWKJTIHNYSIIHW-MEBVTJQTSA-M MNXM2303 (R)-6-hydroxynicotine C10H15N2O 1 179.2384 InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m1/s1 [H][C@@]1(CCC[NH+]1C)c1ccc(O)nc1 chebi:58413 ATRCOGLZUCICIV-SECBINFHSA-O MNXM2304 (Z)-3-ureidoacrylate peracid C4H6N2O4 0 146.1014 InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1- NC(=O)N\C=C/C(=O)OO chebi:59889 AJFKXWQDHFYKFK-UPHRSURJSA-N MNXM2305 1,2-dihydro-alpha-santonin C15H20O3 0 248.3175 InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1 [H][C@@]12CC[C@@]3(C)CCC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C chebi:16850 TYHGCPJCCQBRMP-BOCCBSBMSA-N MNXM2306 1,4-dihydroxy-2-naphthoyl-CoA C32H38N7O19P3S -4 949.668 InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/t20-,24-,25-,26+,30-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c2ccccc2c1O chebi:58897 PYTINLGPKDJURZ-HSJNEKGZSA-J MNXM2307 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate C8H9O4 -1 169.1552 InChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/p-1 CC1=CC=CC(O)C1(O)C([O-])=O chebi:57640 LHEBXDITPBTHSR-UHFFFAOYSA-M MNXM2308 1-amino-1-deoxy-scyllo-inositol 4-phosphate C6H13NO8P -1 258.1436 InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-1/t1-,2-,3+,4+,5-,6- [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O chebi:58325 AYESCHMRXGYEFV-CDRYSYESSA-M MNXM2309 1-O-(1Z-alkenyl)-2-acyl-sn-glycero-3-phosphocholine C11H20NO7PR2 0 C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO\C=C/[*])OC([*])=O chebi:77286 MNXM2310 1-phospho-alpha-D-galacturonate C6H8O10P -3 271.0971 InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2+,3+,4-,6+/m0/s1 O[C@@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]([C@@H]1O)C([O-])=O chebi:58186 AIQDYKMWENWVQJ-DTEWXJGMSA-K MNXM2311 10-hydroxydihydrosanguinarine C20H15NO5 0 349.3368 InChI=1S/C20H15NO5/c1-21-7-13-18(14(22)6-17-20(13)26-9-25-17)11-3-2-10-4-15-16(24-8-23-15)5-12(10)19(11)21/h2-6,22H,7-9H2,1H3 CN1Cc2c3OCOc3cc(O)c2-c2ccc3cc4OCOc4cc3c12 chebi:15878 UYMYPMGPARAZNU-UHFFFAOYSA-N MNXM2312 12-hydroxydihydrochelirubine C21H17NO6 0 379.3628 InChI=1S/C21H17NO6/c1-22-7-13-19(17(24-2)6-18-21(13)28-9-27-18)12-3-14(23)10-4-15-16(26-8-25-15)5-11(10)20(12)22/h3-6,23H,7-9H2,1-2H3 COc1cc2OCOc2c2CN(C)c3c(cc(O)c4cc5OCOc5cc34)-c12 chebi:15716 LEHAJESKGINQOW-UHFFFAOYSA-N MNXM2313 (13S)-hydroperoxy-(9Z,11E)-octadecadienoate C18H31O4 -1 311.4369 InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m0/s1 CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O chebi:57466 JDSRHVWSAMTSSN-IRQZEAMPSA-M MNXM2314 (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoate C20H31O4 -1 335.4583 InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O chebi:57446 BFWYTORDSFIVKP-VAEKSGALSA-M MNXM2315 2'-deoxy-5-methyl-5'-cytidylate C10H14N3O7P -2 319.2089 InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1 Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)nc1N chebi:57886 RGDVNLHBCKWZDA-XLPZGREQSA-L MNXM2316 2,3-dihydroxy-p-cumate C10H11O4 -1 195.1925 InChI=1S/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)/p-1 CC(C)c1ccc(C([O-])=O)c(O)c1O chebi:36647 ZHDLAGPONFNQMZ-UHFFFAOYSA-M MNXM2317 2-acetamidofluorene C15H13NO 0 223.2698 InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) CC(=O)Nc1ccc-2c(Cc3ccccc-23)c1 chebi:17356 CZIHNRWJTSTCEX-UHFFFAOYSA-N MNXM2318 2-chloroethanol C2H5ClO 0 80.514 InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2 OCCCl chebi:28200 SZIFAVKTNFCBPC-UHFFFAOYSA-N MNXM2319 2-dehydro-3-deoxy-L-rhamnonate C6H9O5 -1 161.1332 InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4+/m0/s1 C[C@H](O)[C@H](O)CC(=O)C([O-])=O chebi:58371 FRIWJYNKZPJVRL-IUYQGCFVSA-M MNXM2321 2-furoyl-CoA C26H34N7O18P3S -4 857.573 InChI=1S/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,18-,19-,20+,24-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1 chebi:57333 IIKOXWXMCPEVLL-DJVIHCHSSA-J MNXM2322 2-hydroxy-2,3-dihydrogenistein C15H12O6 0 288.2522 InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)12-14(19)13-10(18)5-9(17)6-11(13)21-15(12)20/h1-6,12,15-18,20H OC1Oc2cc(O)cc(O)c2C(=O)C1c1ccc(O)cc1 chebi:31080 UQOJAGBSKPHQOG-UHFFFAOYSA-N MNXM2323 2-hydroxy-3-oxobutyl phosphate C4H7O6P -2 182.0696 InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2 CC(=O)C(O)COP([O-])([O-])=O chebi:50606 OKYHYXLCTGGOLM-UHFFFAOYSA-L MNXM2324 2-O-(alpha-D-glucopyranosyl)-sn-glycerol 3-phosphate C9H17O11P -2 332.1995 InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6-,7+,8-,9+/m1/s1 OC[C@H](COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:87089 PLJAVYDLNJODGD-NZJLWHDDSA-L MNXM2325 3',4',5-trihydroxy-3,7-dimethoxyflavone C17H13O7 -1 329.2815 InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3/p-1 COc1cc([O-])c2c(c1)oc(-c1ccc(O)c(O)c1)c(OC)c2=O chebi:77710 LUJAXSNNYBCFEE-UHFFFAOYSA-M MNXM2326 3',4',5,7-tetrahydroxy-3-methoxyflavone C16H11O7 -1 315.2549 InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3/p-1 COc1c(oc2cc([O-])cc(O)c2c1=O)-c1ccc(O)c(O)c1 chebi:57928 WEPBGSIAWZTEJR-UHFFFAOYSA-M MNXM2327 3-(pyrazol-1-yl)-L-alanine C6H9N3O2 0 155.1546 InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1 [NH3+][C@@H](Cn1cccn1)C([O-])=O chebi:57747 PIGOPELHGLPKLL-YFKPBYRVSA-N MNXM2328 3-(hydrohydroxyphosphoryl)pyruvate C3H3O5P -2 150.0278 InChI=1S/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)/p-2 [H]P([O-])(=O)CC(=O)C([O-])=O chebi:58348 VHAFWRWGHGSZDL-UHFFFAOYSA-L MNXM2329 3-O-methylgallate C8H7O5 -1 183.1387 InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/p-1 COc1cc(cc(O)c1O)C([O-])=O chebi:19950 KWCCUYSXAYTNKA-UHFFFAOYSA-M MNXM2330 3-phenylphenol C7H8O 0 108.1378 InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 Cc1cccc(O)c1 chebi:17231 RLSSMJSEOOYNOY-UHFFFAOYSA-N MNXM2331 3beta-hydroxy-9beta-pimara-7,15-dien-19,6beta-olide C20H28O3 0 316.4345 InChI=1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1 [H][C@]12OC(=O)[C@@]3(C)[C@@H](O)CC[C@@](C)([C@@]13[H])[C@]1([H])CC[C@](C)(CC1=C2)C=C chebi:49195 SPZLJXUKZRAIQP-KSYFULEYSA-N MNXM2332 4-chlorocatechol C6H5ClO2 0 144.556 InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H Oc1ccc(Cl)cc1O chebi:27772 WWOBYPKUYODHDG-UHFFFAOYSA-N MNXM2334 4-hydroxybutanoyl-CoA C25H38N7O18P3S -4 849.594 InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO chebi:58574 BAMBWCGEVIAQBF-CITAKDKDSA-J MNXM2335 4-methylene-L-glutamine zwitterion C6H10N2O3 0 158.1552 InChI=1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1 NC(=O)C(=C)C[C@H]([NH3+])C([O-])=O chebi:57879 CEVQXWMPODOBRM-BYPYZUCNSA-N MNXM2336 5,6-dihydroxyindole C8H7NO2 0 149.1467 InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H Oc1cc2cc[nH]c2cc1O chebi:27404 SGNZYJXNUURYCH-UHFFFAOYSA-N MNXM2337 5-deoxy-D-glucuronate C6H9O6 -1 177.1326 InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/p-1/t3-,4+,6+/m1/s1 O[C@H](CC([O-])=O)[C@H](O)[C@@H](O)C=O chebi:58852 HPITTXOWHLWIEK-IWGUZYHVSA-M MNXM2339 6-aminohexanoate C6H13NO2 0 131.1729 InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) [NH3+]CCCCCC([O-])=O chebi:57826 SLXKOJJOQWFEFD-UHFFFAOYSA-N MNXM2340 6-O-methylnorlaudanosolinium C17H20NO4 1 302.3445 InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1 COc1cc2CC[NH2+]C(Cc3ccc(O)c(O)c3)c2cc1O chebi:57578 RHMGJTZOFARRHB-UHFFFAOYSA-O MNXM2341 7-methylxanthosine C11H15N4O6 1 299.2595 InChI=1S/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/p+1/t4-,6-,7-,10-/m1/s1 C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c12 chebi:49310 SYPRQIWERSQQNL-KQYNXXCUSA-O MNXM2342 purine C5H4N4 0 120.1121 InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) c1nc2ncncc2[nH]1 chebi:17258 KDCGOANMDULRCW-UHFFFAOYSA-N MNXM2343 9-riburonosylhypoxanthine C10H9N4O6 -1 281.2022 InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/p-1/t4-,5+,6-,9+/m0/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)n1cnc2c1nc[nH]c2=O chebi:58218 YALKLGGFZOUJBN-SOVPELCUSA-M MNXM2345 acrolein C3H4O 0 56.0633 InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 [H]C(=C)C([H])=O chebi:15368 HGINCPLSRVDWNT-UHFFFAOYSA-N MNXM2348 alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11')-N-acylsphing-4-enine C78H127N5O47R -3 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]2CO)O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:78452 MNXM2349 benzil C14H10O2 0 210.228 InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H O=C(C(=O)c1ccccc1)c1ccccc1 chebi:51507 WURBFLDFSFBTLW-UHFFFAOYSA-N MNXM2350 beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group C14H24NO10R 0 CC(=O)N[C@H]1C(-*)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O chebi:17571 MNXM2351 biotinyl-5'-AMP C20H27N7O9PS -1 572.509 InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/p-1/t9-,10+,11-,13-,15+,16+,19+/m0/s1 [H][C@]12CS[C@@H](CCCCC(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2 chebi:62414 UTQCSTJVMLODHM-RHCAYAJFSA-M MNXM2353 cellobiono-1,5-lactone C12H20O11 0 340.2806 InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O chebi:17863 FSICMNGKCHFHGP-ZNLUKOTNSA-N MNXM2354 (2R,3S)-2,3-dihydroxy-2,3-dihydro-p-cumate C10H13O4 -1 197.2084 InChI=1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/p-1/t8-,9+/m0/s1 CC(C)C1=CC=C([C@@H](O)[C@H]1O)C([O-])=O chebi:58420 BUZNWVREDOAOGD-DTWKUNHWSA-M MNXM2355 (11Z)-tetradecenoyl-CoA C35H56N7O17P3S -4 971.844 InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b6-5-/t24-,28-,29-,30+,34-/m1/s1 CC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57323 WFGNMSCJASVFQK-UQEDNJKXSA-J MNXM2356 2-methylmaleate C5H4O4 -2 128.084 InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2- C\C(=C\C([O-])=O)C([O-])=O chebi:30719 HNEGQIOMVPPMNR-IHWYPQMZSA-L MNXM2357 citramalate(2-) C5H6O5 -2 146.0992 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2 CC(O)(CC([O-])=O)C([O-])=O chebi:13997 XFTRTWQBIOMVPK-UHFFFAOYSA-L MNXM2358 citramalyl-CoA(5-) C26H37N7O20P3S -5 892.596 InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,26?/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C([O-])=O chebi:57320 XYGOWHUIVNMEIA-NOUMMWROSA-I MNXM2359 clavaminate C8H10N2O4 0 198.176 InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1 [H][C@]12CC(=O)N1[C@H](C([O-])=O)\C(O2)=C\C[NH3+] chebi:57300 GQHALSXZONOXGJ-WHJCQOFKSA-N MNXM2360 CoA-disulfide C42H62N14O32P6S2 -8 1524.993 InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/p-8/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:62209 YAISMNQCMHVVLO-ODFVJXNFSA-F MNXM2361 cobalt-precorrin-4 C44H43CoN4O16 -7 942.7665 InChI=1S/C44H51N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24H,5-14,16,18-19H2,1-4H3,(H8,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/p-8/b28-15-;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1 CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(=Cc6c(CC([O-])=O)c(CCC([O-])=O)c7CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]59n67)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O chebi:60061 VHHGJROBFDFFAE-QTESGACZSA-F MNXM2362 (E)-coniferin C16H22O8 0 342.3411 InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 COc1cc(\C=C\CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:16220 SFLMUHDGSQZDOW-FAOXUISGSA-N MNXM2363 crotonobetainyl-CoA C28H44N8O17P3S -3 889.68 InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/b7-6+/t17-,21-,22-,23+,27-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C[N+](C)(C)C chebi:60933 WAUPBDVHJXXZGW-HXPULJKESA-K MNXM2364 cyclohexane-1,3-dione C6H8O2 0 112.1265 InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2 O=C1CCCC(=O)C1 chebi:17766 HJSLFCCWAKVHIW-UHFFFAOYSA-N MNXM2365 D-phenylalanine C9H11NO2 0 165.1891 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 [NH3+][C@H](Cc1ccccc1)C([O-])=O chebi:57981 COLNVLDHVKWLRT-MRVPVSSYSA-N MNXM2366 delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside-3'-O-beta-D-glucoside(1-) C30H31O20 -1 711.5557 InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p-1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1 OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:58913 YHLZPXCREROAPG-YEQKKNNOSA-M MNXM2367 1,2-diacyl-3-O-(beta-D-Glc-(1->6)-beta-D-Glc)-sn-glycerol C17H26O15R2 0 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:76264 MNXM2368 dihydromacarpine C22H19NO6 0 393.3894 InChI=1S/C22H19NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-7H,8-10H2,1-3H3 COc1cc2OCOc2c2CN(C)c3c(cc(OC)c4cc5OCOc5cc34)-c12 chebi:18029 RTVFIUBAXAZKSU-UHFFFAOYSA-N MNXM2369 dihydrozeatin C10H15N5O 0 221.259 InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m1/s1 C[C@@H](CO)CCNc1ncnc2nc[nH]c12 chebi:17874 XXFACTAYGKKOQB-SSDOTTSWSA-N MNXM2370 dolichyl diphosphate C20H35O7P2(C5H8)n -3 chebi:57497 MNXM2371 dTDP-4-dehydro-beta-L-rhamnose C16H22N2O15P2 -2 544.2989 InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,12+,13+,15+/m0/s1 C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O chebi:62830 PSXWNITXWWECNY-LPVGZGSHSA-L MNXM2372 ergothioneine C9H16N3O2S 1 230.307 InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1 C[N+](C)(C)[C@@H](Cc1c[nH]c(S)[nH+]1)C([O-])=O chebi:134344 SSISHJJTAXXQAX-ZETCQYMHSA-O MNXM2373 ethyl 3-oxohexanoate C8H14O3 0 158.195 InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3 CCCC(=O)CC(=O)OCC chebi:18119 KQWWVLVLVYYYDT-UHFFFAOYSA-N MNXM2374 oxidized F420-0 C19H19N3O12P -3 512.3425 InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,24-26H,6-7H2,1H3,(H4,20,21,23,27,28,29,30,31,32)/p-3/t8-,13-,14+,15-/m0/s1 C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C([O-])=O chebi:59907 OLEQJMXJEZZMHZ-GQPBWUKJSA-K MNXM2375 gibberellin A19 C20H24O6 -2 360.4021 InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@@]1([H])[C@]2(CCC[C@@]1(C)C([O-])=O)C=O chebi:58587 VNCQCPQAMDQEBY-YTJHIPEWSA-L MNXM2376 glutathione amide C10H18N4O5S 0 306.339 InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/t5-,6-/m0/s1 NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O chebi:59895 FBCIXVYKFFJYFT-WDSKDSINSA-N MNXM2377 glycan G00008 (C5H8)nC108H184N2O77P2 0 chebi:53019 MNXM2379 glycochenodeoxycholate C26H42NO5 -1 448.6159 InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCC([O-])=O chebi:36252 GHCZAUBVMUEKKP-GYPHWSFCSA-M MNXM2380 hydroxyaldehyde chebi:50413 MNXM2381 hygromycin B C20H40N3O13 3 530.5423 InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1 C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@H]23)O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O chebi:57971 GRRNUXAQVGOGFE-NZSRVPFOSA-Q MNXM2383 Inhibitory amino acids NA NA NA reactome:428592 NA MNXM2384 isonocardicin A C23H22N4O9 -2 498.4433 InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18-/t16-,17+,19?/m1/s1 [NH3+][C@H](CCOc1ccc(cc1)C(=N\[O-])\C(=O)N[C@H]1CN(C(C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O chebi:77633 CTNZOGJNVIFEBA-SWEPBHGFSA-L MNXM2385 isovitexin-7-olate C21H19O10 -1 431.3701 InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/p-1/t14-,17-,19+,20-,21+/m1/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1 chebi:58447 MYXNWGACZJSMBT-VJXVFPJBSA-M MNXM2386 L-2-aminohexano-6-lactam C6H13N2O 1 129.1797 InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/p+1/t5-/m0/s1 [NH3+][C@H]1CCCCNC1=O chebi:58113 BOWUOGIPSRVRSJ-YFKPBYRVSA-O MNXM2387 (S)-lactaldehyde C3H6O2 0 74.0785 InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1 [H]C(=O)[C@H](C)O chebi:18041 BSABBBMNWQWLLU-VKHMYHEASA-N MNXM2388 lactoyl-CoA C24H36N7O18P3S -4 835.567 InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t12?,13-,16-,17-,18+,22-/m1/s1 CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57382 VIWKEBOLLIEAIL-FBMOWMAESA-J MNXM2389 laricitrin C16H11O8 -1 331.2543 InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3/p-1 COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-] chebi:60006 CFYMYCCYMJIYAB-UHFFFAOYSA-M MNXM2390 leucodopachrome C9H8NO4 -1 194.1647 InChI=1S/C9H9NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10-12H,1H2,(H,13,14)/p-1/t6-/m0/s1 Oc1cc2C[C@H](Nc2cc1O)C([O-])=O chebi:60872 JDWYRSDDJVCWPB-LURJTMIESA-M MNXM2391 licodione C15H11O5 -1 271.2454 InChI=1S/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-7,16-17,19H,8H2/p-1 Oc1ccc(C(=O)CC(=O)c2ccc([O-])cc2)c(O)c1 chebi:77711 QIEKMEBGIJSGGB-UHFFFAOYSA-M MNXM2392 (R)-lipoyl-AMP C18H25N5O8PS2 -1 534.524 InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/p-1/t10-,11-,14-,15-,18-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O chebi:83091 QWEGOCJRZOKSOE-ADUAKINBSA-M MNXM2393 luteolin 7-O-beta-D-glucosiduronate C21H16O12 -2 460.3456 InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/p-2/t16-,17-,18+,19-,21+/m0/s1 O[C@@H]1[C@@H](O)[C@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@H]1O)C([O-])=O chebi:77671 VSUOKLTVXQRUSG-ZFORQUDYSA-L MNXM2394 alpha-maltose 6'-phosphate C12H21O14P -2 420.2616 InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1 OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O chebi:57478 ITPHOIFCAFNCLL-ASMJPISFSA-L MNXM2395 Maltotetraose C24H42O21 0 666.5777 InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O kegg:C02052 LUEWUZLMQUOBSB-AYQJAVFRSA-N MNXM2396 mature mRNA (eukaryotic, capped and deadenylated) NA NA NA reactome:429974 NA MNXM2397 menadione C11H8O2 0 172.18 InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 CC1=CC(=O)c2ccccc2C1=O chebi:28869 MJVAVZPDRWSRRC-UHFFFAOYSA-N MNXM2398 MHC class II epitopes NA NA NA reactome:2213226 NA MNXM2399 morphinone C17H18NO3 1 284.3292 InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1 C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=CC4=O)ccc5O chebi:57728 PFBSOANQDDTNGJ-YNHQPCIGSA-O MNXM2400 mugineate C12H19N2O8 -1 319.2884 InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-1/t6-,7-,8-,9-/m0/s1 O[C@@H](C[NH+]1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O chebi:77826 GJRGEVKCJPPZIT-JBDRJPRFSA-M MNXM2401 N-acetyl-alpha-D-galactosamine 1-phosphate C8H14NO9P -2 299.1729 InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5-,6+,7-,8-/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O chebi:61970 FZLJPEPAYPUMMR-JAJWTYFOSA-L MNXM2403 N-acetyl-D-mannosamine C8H15NO6 0 221.2078 InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m0/s1 CC(=O)N[C@@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO chebi:17122 MBLBDJOUHNCFQT-XAMCCFCMSA-N MNXM2404 N-acetyl-L-2-aminoadipic acid 6-phosphate C8H11NO8P -3 280.1502 InChI=1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/p-3/t6-/m0/s1 CC(=O)N[C@@H](CCCC(=O)OP([O-])([O-])=O)C([O-])=O chebi:31887 ZSQUJRWIOUMROC-LURJTMIESA-K MNXM2405 N-acetyl-L-2-aminoadipate semialdehyde C8H12NO4 -1 186.1857 InChI=1S/C8H13NO4/c1-6(11)9-7(8(12)13)4-2-3-5-10/h5,7H,2-4H2,1H3,(H,9,11)(H,12,13)/p-1/t7-/m0/s1 [H]C(=O)CCC[C@H](NC(C)=O)C([O-])=O chebi:61511 CRVYRJLIQHSUOQ-ZETCQYMHSA-M MNXM2406 N-acetyl-L-lysine C8H16N2O3 0 188.2242 InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 CC(=O)N[C@@H](CCCC[NH3+])C([O-])=O chebi:61512 VEYYWZRYIYDQJM-ZETCQYMHSA-N MNXM2407 N-formyl-L-aspartate(2-) C5H5NO5 -2 159.098 InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1 [H]C(=O)N[C@@H](CC([O-])=O)C([O-])=O chebi:16923 MQUUQXIFCBBFDP-VKHMYHEASA-L MNXM2408 naphthalene C10H8 0 128.1705 InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H c1ccc2ccccc2c1 chebi:16482 UFWIBTONFRDIAS-UHFFFAOYSA-N MNXM2409 nigerose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12-/m1/s1 OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:7570 QIGJYVCQYDKYDW-NSYYTRPSSA-N MNXM2410 1-octanol C8H18O 0 130.2279 InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 CCCCCCCCO chebi:16188 KBPLFHHGFOOTCA-UHFFFAOYSA-N MNXM2411 orsellinate C8H7O4 -1 167.1393 InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1 Cc1cc(O)cc(O)c1C([O-])=O chebi:16162 AMKYESDOVDKZKV-UHFFFAOYSA-M MNXM2412 P(1),P(5)-bis(5'-adenosyl) pentaphosphate C20H24N10O22P5 -5 911.3299 InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/p-5/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O chebi:62041 OIMACDRJUANHTJ-XPWFQUROSA-I MNXM2413 partially digested Ag NA NA NA reactome:1236713 NA MNXM2414 perillate C10H13O2 -1 165.2096 InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1 CC(=C)C1CCC(=CC1)C([O-])=O chebi:62641 CDSMSBUVCWHORP-UHFFFAOYSA-M MNXM2415 phenyl sulfate C6H5O4S -1 173.167 InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/p-1 [O-]S(=O)(=O)Oc1ccccc1 chebi:85289 CTYRPMDGLDAWRQ-UHFFFAOYSA-M MNXM2416 Pail hs C9H16O9PRCO2R2CO2 NA bigg:pail_hs MNXM2417 Polyprenyl-mannose C11H20O12P2 -2 406 NA seed:cpd16973 MNXM2418 pregnan-21-al C21H34O 0 302.4941 InChI=1S/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1 [H][C@@]12CC[C@H](CC=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CCCC[C@]12C chebi:17934 UJWPMRYSXHLYMB-XFNFOBRPSA-N MNXM2419 pregnan-21-ol C21H36O 0 304.5099 InChI=1S/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1 [H][C@@]12CC[C@H](CCO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CCCC[C@]12C chebi:15938 DBMUNIJZUYVPCQ-XFNFOBRPSA-N MNXM2420 Very-Long-Chain-Alcohols NA seed:cpd28325 MNXM2421 propene C3H6 0 42.0797 InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 CC=C chebi:16052 QQONPFPTGQHPMA-UHFFFAOYSA-N MNXM2422 propynoate C3HO2 -1 69.0394 InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/p-1 [O-]C(=O)C#C chebi:15364 UORVCLMRJXCDCP-UHFFFAOYSA-M MNXM2423 quercetin 3,3'-bissulfate C15H7O13S2 -3 459.34 InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3 Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O chebi:58305 CVENNDDRCHLONB-UHFFFAOYSA-K MNXM2424 quercetin 3-O-beta-D-glucopyranoside C21H19O12 -1 463.3689 InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1/t13-,15-,17+,18-,21+/m1/s1 OC[C@H]1O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:68352 OVSQVDMCBVZWGM-QSOFNFLRSA-M MNXM2425 raucaffricine C27H32N2O8 0 512.5516 InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24+,25+,26-,27+/m0/s1 [H][C@@]12C[C@]3([H])N([C@H]4C[C@]5([C@H](OC(C)=O)C14)C3=Nc1ccccc51)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C2=C\C chebi:17400 OSJPGOJPRNTSHP-ICYIRATMSA-N MNXM2426 a ribonucleoside C5H9O4R 0 OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O chebi:18254 MNXM2428 S-sulfo-L-cysteine C3H6NO5S2 -1 200.214 InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 [NH3+][C@@H](CSS([O-])(=O)=O)C([O-])=O chebi:62225 NOKPBJYHPHHWAN-REOHCLBHSA-M MNXM2429 Se-methyl-L-selenocysteine C4H9NO2Se 0 182.08 InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C[Se]C[C@H]([NH3+])C([O-])=O chebi:58531 XDSSPSLGNGIIHP-VKHMYHEASA-N MNXM2431 O-sinapoylcholine C16H24NO5 1 310.3649 InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 COc1cc(\C=C\C(=O)OCC[N+](C)(C)C)cc(OC)c1O chebi:16353 HUJXHFRXWWGYQH-UHFFFAOYSA-O MNXM2432 sophoraflavanone B C20H20O5 0 340.3698 InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1 CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1 chebi:50207 LPEPZZAVFJPLNZ-SFHVURJKSA-N MNXM2433 spheroidene C41H60O 0 568.9145 InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:35330 FJOCMTHZSURUFA-AXYGSFPTSA-N MNXM2434 styrene C8H8 0 104.1491 InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 C=Cc1ccccc1 chebi:27452 PPBRXRYQALVLMV-UHFFFAOYSA-N MNXM2436 trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide(1-) C6H2ClO4 -1 173.531 InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2- [O-]C(=O)\C=C1/OC(=O)C(Cl)=C1 chebi:57891 ADSGHWJRPOXXTD-IHWYPQMZSA-M MNXM2437 (11E)-tetradecenoyl-CoA C35H56N7O17P3S -4 971.844 InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b6-5+/t24-,28-,29-,30+,34-/m1/s1 CC\C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57322 WFGNMSCJASVFQK-XNKJMYHLSA-J MNXM2438 trimethylsulfonium C3H9S 1 77.168 InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1 C[S+](C)C chebi:17434 NRZWQKGABZFFKE-UHFFFAOYSA-N MNXM2439 tRNA UPsiC chebi:16090 MNXM2440 ubiquinone-9 C54H82O4 0 795.2265 InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+ COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O chebi:18160 UUGXJSBPSRROMU-WJNLUYJISA-N MNXM2441 vinorine C21H22N2O2 0 334.4116 InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18?,20+,21+/m0/s1 [H][C@]12C[C@]3([H])N(C\C1=C\C)[C@H]1C[C@]4([C@H](OC(C)=O)C21)C3=Nc1ccccc41 chebi:16791 CLDVMRAEPFQOSD-WEOXKLFPSA-N MNXM2442 vitexin-7-olate C21H19O10 -1 431.3701 InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/p-1/t14-,17-,18+,19-,21+/m1/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1 chebi:57963 SGEWCQFRYRRZDC-VPRICQMDSA-M MNXM2443 (+)-(R)-germacrene A C15H24 0 204.3511 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m1/s1 CC(=C)[C@@H]1CC\C(C)=C\CC\C(C)=C\C1 chebi:41595 XMRKUJJDDKYUHV-DFSVIBJJSA-N MNXM2444 (-)-geosmin C12H22O 0 182.3025 InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1 C[C@H]1CCC[C@@]2(C)CCCC[C@]12O chebi:46702 JLPUXFOGCDVKGO-TUAOUCFPSA-N MNXM2445 (3R)-3-hydroxy-L-aspartate(1-) C4H6NO5 -1 148.0947 InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m0/s1 [NH3+][C@@H]([C@@H](O)C([O-])=O)C([O-])=O chebi:58196 YYLQUHNPNCGKJQ-NHYDCYSISA-M MNXM2446 (3R)-hydroxyacyl-CoA C24H35N7O18P3SR -4 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*] chebi:57319 MNXM2447 (1R,4R)-camphor C10H16O 0 152.2334 InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 chebi:15396 DSSYKIVIOFKYAU-XCBNKYQSSA-N MNXM2448 (S)-2-hydroxypropylphosphonate C3H8O4P -1 139.0675 InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1 C[C@H](O)CP(O)([O-])=O chebi:62246 ZFVCONUOLQASEW-VKHMYHEASA-M MNXM2449 (S)-4,5-dihydroxypentane-2,3-dione C5H8O4 0 132.1146 InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1 CC(=O)C(=O)[C@@H](O)CO chebi:29484 UYTRITJAZOPLCZ-BYPYZUCNSA-N MNXM2450 (S)-cis-N-methylcanadine C21H24NO4 1 354.419 InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22-/m0/s1 [H][C@@]12Cc3ccc(OC)c(OC)c3C[N@+]1(C)CCc1cc3OCOc3cc21 chebi:50540 IPABSWBNWMXCHM-JTSKRJEESA-N MNXM2451 (Z)-phenylacetaldoxime C8H9NO 0 135.1632 InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7- O\N=C/Cc1ccccc1 chebi:50723 CXISHLWVCSLKOJ-CLFYSBASSA-N MNXM2452 1,3-dihydroxy-N-methylacridone C14H11NO3 0 241.242 InChI=1S/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3 Cn1c2ccccc2c(=O)c2c(O)cc(O)cc12 chebi:30306 GDALETGZDYOOGB-UHFFFAOYSA-N MNXM2453 1,6-anhydro-N-acetyl-beta-muramate C11H16NO7 -1 274.2478 InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-1/t4-,6-,7-,8-,9-,11-/m1/s1 C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C([O-])=O chebi:58690 ZFEGYUMHFZOYIY-YVNCZSHWSA-M MNXM2454 1-deoxy-D-xylulose C5H10O4 0 134.1305 InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h4-6,8-9H,2H2,1H3/t4-,5-/m1/s1 CC(=O)[C@@H](O)[C@H](O)CO chebi:28354 IGUZJYCAXLYZEE-RFZPGFLSSA-N MNXM2455 1-hexadecanoyl-sn-glycero-3-phosphate C19H37O7P -2 408.4677 InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/p-2/t18-/m1/s1 CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O chebi:57518 YNDYKPRNFWPPFU-GOSISDBHSA-L MNXM2456 Pail4p hs C9H15O12P2RCO2R2CO2 NA bigg:pail4p_hs MNXM2457 12-hydroxydodecanate C12H23O3 -1 215.3098 InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1 OCCCCCCCCCCCC([O-])=O chebi:36204 ZDHCZVWCTKTBRY-UHFFFAOYSA-M MNXM2458 15-oxo-(5Z,8Z,11Z,13E)-eicosatetraenoate C20H29O3 -1 317.443 InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+ CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O chebi:57410 YGJTUEISKATQSM-USWFWKISSA-M MNXM2459 16-hydroxyhexadecanoate C16H31O3 -1 271.4161 InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1 OCCCCCCCCCCCCCCCC([O-])=O chebi:55329 UGAGPNKCDRTDHP-UHFFFAOYSA-M MNXM2460 16-methoxytabersonine C22H27N2O3 1 367.4608 InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/p+1/t20-,21-,22-/m0/s1 [H][C@@]12[NH+]3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC chebi:58930 AEXBRBWRPNGGEZ-FKBYEOEOSA-O MNXM2461 4,5beta-dihydrocortisone C21H30O5 0 362.4599 InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14+,15+,18-,19+,20+,21+/m1/s1 [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C chebi:18093 YCLWEYIBFOLMEM-FNLRALKVSA-N MNXM2462 17alpha-estradiol C18H24O2 0 272.382 InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 [H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] chebi:17160 VOXZDWNPVJITMN-SFFUCWETSA-N MNXM2463 2,3-epoxy-2,3-dihydrobenzoyl-CoA C28H36N7O18P3S -4 883.61 InChI=1S/C28H40N7O18P3S/c1-28(2,22(38)25(39)31-7-6-17(36)30-8-9-57-27(40)14-4-3-5-15-20(14)50-15)11-49-56(46,47)53-55(44,45)48-10-16-21(52-54(41,42)43)19(37)26(51-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,37-38H,6-11H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t15?,16-,19-,20?,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC2OC12 chebi:88118 LPLMOOBQLPTXLP-XOADNVFSSA-J MNXM2464 (2E,4E)-2,4-dichloromuconate C6H2Cl2O4 -2 208.985 InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-2+,4-1+ [O-]C(=O)\C=C(\Cl)/C=C(/Cl)C([O-])=O chebi:11438 FHXOPKKNGKBBKG-DXLKSGPOSA-L MNXM2465 2,5-diaminohexanoate C6H15N2O2 1 147.195 InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1 CC([NH3+])CCC([NH3+])C([O-])=O chebi:57950 CEVCRLBFUJAKOG-UHFFFAOYSA-O MNXM2466 2,6-dichlorohydroquinone C6H3Cl2O2 -1 177.993 InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H/p-1 Oc1cc(Cl)c([O-])c(Cl)c1 chebi:27633 QQAHQUBHRBQWBL-UHFFFAOYSA-M MNXM2467 4-deoxy-beta-D-gluc-4-enuronosyl-(1->3)-N-acetyl-D-galactosamine 4-sulfate C14H19NO14S -2 457.365 InChI=1S/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O chebi:83963 BWBRFVRXCBBDEH-ZTVLJYEESA-L MNXM2468 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-) C14H19NO14S -2 457.365 InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 CC(=O)N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O chebi:57878 BUJZTFINDCQRGP-ZTVLJYEESA-L MNXM2469 2-amino-2-deoxy-D-gluconate C6H13NO6 0 195.1705 InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 [NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O chebi:58269 UFYKDFXCZBTLOO-TXICZTDVSA-N MNXM2470 2-amino-5-formylamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one C10H14N5O9P -2 379.2211 InChI=1S/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/p-2/t3-,5-,6-,9-/m1/s1 [H]C(=O)Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)nc(N)[nH]c1=O chebi:57258 VKMYTDDVUBGBDH-UUOKFMHZSA-L MNXM2471 2-benzylsuccinate C11H10O4 -2 206.1958 InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2 [O-]C(=O)CC(Cc1ccccc1)C([O-])=O chebi:57621 GTOFKXZQQDSVFH-UHFFFAOYSA-L MNXM2473 2-cis,6-trans,10-trans-geranylgeranyl diphosphate C20H33O7P2 -3 447.421 InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15- CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O chebi:62639 OINNEUNVOZHBOX-KWBDAJKESA-K MNXM2474 2-deoxy-D-ribose C5H10O4 0 134.1305 InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1 OC[C@@H](O)[C@@H](O)CC=O chebi:28816 ASJSAQIRZKANQN-CRCLSJGQSA-N MNXM2475 2-hydroxylamino-4,6-dinitrotoluene C7H7N3O5 0 213.1476 InChI=1S/C7H7N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3,8,11H,1H3 Cc1c(NO)cc(cc1[N+]([O-])=O)[N+]([O-])=O chebi:19644 KONVLHWTMAMGAA-UHFFFAOYSA-N MNXM2476 2-phenylethanol C8H10O 0 122.1644 InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 OCCc1ccccc1 chebi:49000 WRMNZCZEMHIOCP-UHFFFAOYSA-N MNXM2477 24-methylidenelophenol C29H48O 0 412.6908 InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C chebi:29107 RSMKYRDCCSNYFM-AAGDOFLISA-N MNXM2478 3',4',5'-O-trimethyltricetin C18H15O7 -1 343.308 InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3/p-1 COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc([O-])cc2o1 chebi:60020 CPCPHNWWTJLXKQ-UHFFFAOYSA-M MNXM2479 3'-O-methyltricetin C16H11O7 -1 315.2549 InChI=1S/C16H12O7/c1-22-14-3-7(2-11(20)16(14)21)12-6-10(19)15-9(18)4-8(17)5-13(15)23-12/h2-6,17-18,20-21H,1H3/p-1 COc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1 chebi:60014 UGPOBASOHYMNAK-UHFFFAOYSA-M MNXM2480 3,4-dehydrothiomorpholine-3-carboxylate C5H6NO2S -1 144.172 InChI=1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)/p-1 [O-]C(=O)C1=NCCSC1 chebi:58517 HRXJCQXGAHSUJC-UHFFFAOYSA-M MNXM2481 3,5-dihydro-4H-imidazol-4-one C3H4N2O 0 84.0767 InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6) O=C1CN=CN1 chebi:28470 CAAMSDWKXXPUJR-UHFFFAOYSA-N MNXM2482 3-epi-6-deoxocathasterone C28H50O2 0 418.6954 InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24+,25+,26+,27+,28-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C chebi:59410 ZHZKWZJLUNXOSN-LOCIZFEWSA-N MNXM2483 3-hydroxybenzaldehyde C7H6O2 0 122.1213 InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H [H]C(=O)c1cccc(O)c1 chebi:16207 IAVREABSGIHHMO-UHFFFAOYSA-N MNXM2484 3-sulfinylpyruvic acid C3H2O5S -2 150.111 InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/p-2 [O-]C(=O)C(=O)CS([O-])=O chebi:1665 JXYLQEMXCAAMOL-UHFFFAOYSA-L MNXM2485 4'-apo-beta-carotenal C35H46O 0 482.7391 InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+ [H]C(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C chebi:53157 FTQSFEZUHZHOAT-BRZOAGJPSA-N MNXM2486 4-(hydroxyamino)quinoline N-oxide C9H8N2O2 0 176.172 InChI=1S/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10,12H ONc1cc[n+]([O-])c2ccccc12 chebi:28469 XGXCMUKDRZHNCO-UHFFFAOYSA-N MNXM2487 4-aminoimidazole C3H5N3 0 83.0919 InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6) Nc1c[nH]cn1 chebi:16607 QRZMXADUXZADTF-UHFFFAOYSA-N MNXM2488 4-hydroxy-2-oxohexanoate C6H9O4 -1 145.1338 InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/p-1 CCC(O)CC(=O)C([O-])=O chebi:53800 ALFQPWXBAWHVDP-UHFFFAOYSA-M MNXM2489 4-hydroxy-L-glutamate(1-) C5H8NO5 -1 162.1213 InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3?/m0/s1 [NH3+][C@@H](CC(O)C([O-])=O)C([O-])=O chebi:32812 HBDWQSHEVMSFGY-SCQFTWEKSA-M MNXM2490 4-nitroquinoline N-oxide C9H6N2O3 0 190.1555 InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H [O-][N+](=O)c1cc[n+]([O-])c2ccccc12 chebi:16907 YHQDZJICGQWFHK-UHFFFAOYSA-N MNXM2491 5'-dehydroinosine C10H10N4O5 0 266.2102 InChI=1S/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16-17H,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 [H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12 chebi:27427 UXDAQDIRNNXQHZ-KQYNXXCUSA-N MNXM2492 Ergosta 5 7 24 28 trienol C28H44O 0 NA bigg:ergtrol NA MNXM2493 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-) C9H10NO6 -1 228.1793 InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-2+/t6-/m0/s1 [NH3+][C@@H](C\C(C=O)=C\C=C(\O)C([O-])=O)C([O-])=O chebi:58227 OAPFPZKGGMKELA-WEBQFGJISA-M MNXM2494 5alpha-cholest-8-en-3beta-ol C27H46O 0 386.6535 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23-24,28H,6-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1([H])CC3)[C@H](C)CCCC(C)C chebi:16608 QETLKNDKQOXZRP-XTGBIJOFSA-N MNXM2495 6-aminopenicillanate C8H12N2O3S 0 216.257 InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2[NH3+])C([O-])=O chebi:57869 NGHVIOIJCVXTGV-ALEPSDHESA-N MNXM2496 6-deoxyerythronolide B C21H38O6 0 386.5228 InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C chebi:16089 HQZOLNNEQAKEHT-IBBGRPSASA-N MNXM2497 8-oxo-dGMP C10H12N5O8P -2 361.2058 InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/p-2/t3-,4+,5+/m0/s1 Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1 chebi:63224 AQIVLFLYHYFRKU-VPENINKCSA-L MNXM2498 9'-cis-neoxanthin C40H56O4 0 600.8702 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1 [H]C(=[C@@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C chebi:35306 PGYAYSRVSAJXTE-FTLOKQSXSA-N MNXM2499 a quinone chebi:36141 MNXM2500 all-trans-3,4-didehydrolycopene C40H54 0 534.8568 InChI=1S/C40H54/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C chebi:62474 OCMSUPSDVXKDFY-FQMRBFJQSA-N MNXM2501 baicalein C15H9O5 -1 269.2295 InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H/p-1 Oc1c([O-])cc2oc(cc(=O)c2c1O)-c1ccccc1 chebi:78324 FXNFHKRTJBSTCS-UHFFFAOYSA-M MNXM2502 baicalin C21H17O11 -1 445.3536 InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/p-1/t16-,17-,18+,19-,21+/m0/s1 O[C@@H]1[C@@H](O)[C@H](Oc2cc3oc(cc(=O)c3c(O)c2O)-c2ccccc2)O[C@@H]([C@H]1O)C([O-])=O chebi:61283 IKIIZLYTISPENI-ZFORQUDYSA-M MNXM2503 beta-D-glucosyl crocetin C26H33O9 -1 489.5354 InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/p-1/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1 C\C(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:62766 ZVGODNZUEWDIPM-YXRLTKITSA-M MNXM2504 beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-di-trans,octa-cis-undecaprenol C71H113N2O18P2 -3 1344.6087 InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/p-3/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2NC(C)=O)C([O-])=O)[C@H](O)[C@H]1NC(C)=O chebi:61495 IGGGNUSEBUZFTR-YETNCWQZSA-K MNXM2505 bradykinin(2+) C50H75N15O11 2 1062.2233 InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/p+2/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1 NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O chebi:132988 QXZGBUJJYSLZLT-FDISYFBBSA-P MNXM2506 calcitroate C23H33O4 -1 373.5063 InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/p-1/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1 [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC([O-])=O chebi:58715 MBLYZRMZFUWLOZ-ZTIKAOTBSA-M MNXM2507 (3Z)-6-oxohex-3-enoyl-CoA C27H38N7O18P3S -4 873.615 InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/b4-3-/t16-,20-,21-,22+,26-/m1/s1 [H]C(=O)C\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:58787 HTYJHFRYROLBDM-YINSCCIPSA-J MNXM2508 cobalt-precorrin-5A C45H45CoN4O16 -7 956.793 InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24H,6-15,18-20H2,1-5H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-9/t21?,24-,41-,42+,43+,44+,45?;/m1./s1 CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(C[C@]6(C)N7C(=CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]579)C(CCC([O-])=O)=C6CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O chebi:60062 FMPRUTAGAUSVOA-IBAGIMPYSA-E MNXM2512 (2R,3S)-3-methylmalate C5H6O5 -2 146.0992 InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3+/m0/s1 C[C@@H]([C@@H](O)C([O-])=O)C([O-])=O chebi:58511 NPYQJIHHTGFBLN-STHAYSLISA-L MNXM2513 D-mannuronate C6H9O7 -1 193.132 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1 [H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O chebi:30624 IAJILQKETJEXLJ-MBMOQRBOSA-M MNXM2514 D-threonine C4H9NO3 0 119.1192 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 C[C@H](O)[C@@H]([NH3+])C([O-])=O chebi:57757 AYFVYJQAPQTCCC-STHAYSLISA-N MNXM2515 Dicarboxylates transported by NaDC1 NA NA NA reactome:433111 NA MNXM2517 dihydrostreptomycin 6-phosphate(1+) C21H43N7O15P 1 664.5772 InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)CO chebi:57797 DCRWHJGCOKPJBN-TWBNDLJKSA-O MNXM2519 Divalent metals transported by NRAMP1 NA NA NA reactome:445829 NA MNXM2520 dTDP-4-oxo-2,6-dideoxy-L-mannose C16H22N2O14P2 -2 528.2995 InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9-,10-,11+,12+,13+/m0/s1 C[C@@H]1O[C@@H](C[C@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:29724 AONILRCSLAIOQE-DVWMECQTSA-L MNXM2522 gamma-tocopherol C28H48O2 0 416.6795 InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 chebi:18185 QUEDXNHFTDJVIY-DQCZWYHMSA-N MNXM2523 gibberellin A12 C20H26O4 -2 330.4191 InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C([O-])=O chebi:58627 UJFQJDAESQJXTG-UFUZVNNQSA-L MNXM2524 glutaredoxin chebi:48465 MNXM2525 Ox-Glutaredoxins NA seed:cpd27732 MNXM2526 glutathione amide disulfide C20H34N8O10S2 0 610.662 InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1 NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC(N)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O chebi:59896 GHAQVXIUYDMOEB-BJDJZHNGSA-N MNXM2527 glycerol 2-phosphate(2-) C3H7O6P -2 170.0589 InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 OCC(CO)OP([O-])([O-])=O chebi:58083 DHCLVCXQIBBOPH-UHFFFAOYSA-L MNXM2528 GMP, IMP NA NA NA reactome:500260 NA MNXM2529 guanine, hypoxanthine NA NA NA reactome:500259 NA MNXM2530 indan-1-ol C9H10O 0 134.1751 InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2 OC1CCc2ccccc12 chebi:16697 YIAPLDFPUUJILH-UHFFFAOYSA-N MNXM2531 2-methylpropanoate C4H7O2 -1 87.0977 InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1 CC(C)C([O-])=O chebi:48944 KQNPFQTWMSNSAP-UHFFFAOYSA-M MNXM2532 trans-isoeugenol C10H12O2 0 164.2011 InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+ COc1cc(\C=C\C)ccc1O chebi:50545 BJIOGJUNALELMI-ONEGZZNKSA-N MNXM2535 ligated okazaki fragment NA NA NA reactome:69172 NA MNXM2536 a 1-acyl-sn-glycero-3-phospho-L-serine C7H12NO9PR -1 [NH3+][C@@H](COP([O-])(=O)OC[C@H](O)COC([*])=O)C([O-])=O chebi:64379 MNXM2539 methylenediurea C3H8N4O2 0 132.1212 InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9) NC(=O)NCNC(N)=O chebi:10790 KQVLODRFGIKJHZ-UHFFFAOYSA-N MNXM2540 momilactone A C20H26O3 0 314.4186 InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1 [H][C@]12OC(=O)[C@@]3(C)C(=O)CC[C@@](C)([C@@]13[H])[C@]1([H])CC[C@](C)(CC1=C2)C=C chebi:49191 MPHXYQVSOFGNEN-JGHPTVLTSA-N MNXM2541 hercynine C9H15N3O2 0 197.2343 InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1 C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C([O-])=O chebi:15781 GPPYTCRVKHULJH-QMMMGPOBSA-N MNXM2542 N-acetyl-9-O-acetylneuraminate C13H20NO10 -1 350.2991 InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/p-1/t7-,8+,9+,10+,11+,13-/m0/s1 [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)COC(C)=O chebi:28999 NYWZBRWKDRMPAS-GRRZBWEESA-M MNXM2543 N-acetyl-beta-D-galactosamine C8H15NO6 0 221.2078 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O chebi:28497 OVRNDRQMDRJTHS-JAJWTYFOSA-N MNXM2544 GLUCOSAMINYL-13-N-ETCETERA-GALACTOSAMINY NA seed:cpd27104 MNXM2545 NAD+, NADP+ NA NA NA reactome:428218 NA MNXM2548 Okazaki fragment NA NA NA reactome:68452 NA MNXM2550 oxirane C2H4O 0 44.0526 InChI=1S/C2H4O/c1-2-3-1/h1-2H2 C1CO1 chebi:27561 IAYPIBMASNFSPL-UHFFFAOYSA-N MNXM2551 P(1),P(6)-bis(5'-adenosyl)hexaphosphate C20H24N10O25P6 -6 990.3024 InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/p-6/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O chebi:63740 PZCFFCOJNXGTIM-XPWFQUROSA-H MNXM2552 parathion C10H14NO5PS 0 291.261 InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 CCOP(=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O chebi:27928 LCCNCVORNKJIRZ-UHFFFAOYSA-N MNXM2554 Phosphatidate (yeast specific) C3540H6544O800P100 -200 NA bigg:pa_SC NA MNXM2555 pimelate(2-) C7H10O4 -2 158.153 InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-2 [O-]C(=O)CCCCCC([O-])=O chebi:36165 WLJVNTCWHIRURA-UHFFFAOYSA-L MNXM2556 pyropheophorbide a C33H33N4O3 -1 533.6407 InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1 CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C chebi:58742 IEGUQQKIFBYXLG-CDIXLCFRSA-M MNXM2561 salicin C13H18O7 0 286.2778 InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O chebi:17814 NGFMICBWJRZIBI-UJPOAAIJSA-N MNXM2562 L-selenohomocysteine C4H9NO2Se 0 182.08 InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 [NH3+][C@@H](CC[SeH])C([O-])=O chebi:84850 RCWCGLALNCIQNM-VKHMYHEASA-N MNXM2563 tetrahydropteroyltri-L-glutamate C29H33N9O12 -4 699.6276 InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/p-4/t15-,16-,17-,18-/m0/s1 Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)Nc2c(=O)[nH]1 chebi:58140 RXWVHRYZTWZATH-XSLAGTTESA-J MNXM2564 thebaine C19H22NO3 1 312.3823 InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/t13-,18+,19+/m1/s1 COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CC[NH+]3C)c45 chebi:59953 FQXXSQDCDRQNQE-VMDGZTHMSA-O MNXM2566 thiomorpholine-3-carboxylic acid zwitterion C5H9NO2S 0 147.195 InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8) [O-]C(=O)C1CSCC[NH2+]1 chebi:58047 JOKIQGQOKXGHDV-UHFFFAOYSA-N MNXM2568 trans,octacis-decaprenyl phosphate C50H81O4P -2 777.1506 InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O chebi:65079 XBEJBEIXLWRYBT-DJNGBRKISA-L MNXM2569 (1S,3R,5S)-sabinol C10H16O 0 152.2334 InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1 [H][C@]12C[C@]1(C[C@@H](O)C2=C)C(C)C chebi:15387 MDFQXBNVOAKNAY-BBBLOLIVSA-N MNXM2570 (1S,4R)-1-hydroxylimonen-2-one C10H16O2 0 168.2328 InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1 CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1 chebi:38249 JEQLRDRDFLXSHY-SCZZXKLOSA-N MNXM2571 (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid C8H9O4 -1 169.1552 InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/p-1/t6-,8+/m1/s1 CC1=C[C@@H](O)[C@@](O)(C=C1)C([O-])=O chebi:49009 KWQSYZVAOWYCNP-SVRRBLITSA-M MNXM2572 (2R)-2-chloro-2,5-dihydro-5-oxofuran-2-acetate C6H4ClO4 -1 175.547 InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1/t6-/m1/s1 [O-]C(=O)C[C@]1(Cl)OC(=O)C=C1 chebi:85538 WGZZDRVKIXVYEI-ZCFIWIBFSA-M MNXM2573 (2E)-Octadecenoyl-[acp] C18H33OSR 0 CCCCCCCCCCCCCCC\C=C\C(=O)S[*] chebi:80388 MNXM2574 (3R)-3-hydroxy-D-aspartate C4H6NO5 -1 148.0947 InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1 [NH3+][C@H]([C@@H](O)C([O-])=O)C([O-])=O chebi:60898 YYLQUHNPNCGKJQ-JCYAYHJZSA-M MNXM2576 R-3-hydroxypalmitoyl-acyl-carrierprotein- C27H51N2O9PRS -1 NA seed:cpd11481 MNXM2577 (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoate C11H6O5 -2 218.1634 InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5- [O-]C(=O)C(=O)\C=C/c1ccccc1C([O-])=O chebi:58794 APKXMKWCGDBYNV-WAYWQWQTSA-L MNXM2578 oxidized dithiothreitol C4H8O2S2 0 152.235 InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1 O[C@@H]1CSSC[C@H]1O chebi:41837 YPGMOWHXEQDBBV-QWWZWVQMSA-N MNXM2579 (5R)-albaflavenol C15H24O 0 220.3505 InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12+,15+/m0/s1 [H][C@]12CC[C@@]3(C1)[C@@H](C)C[C@@H](O)C3=C(C)C2(C)C chebi:51479 ZRRTYQUKAJCICD-APAOZMKASA-N MNXM2580 (5S)-albaflavenol C15H24O 0 220.3505 InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12-,15+/m0/s1 [H][C@]12CC[C@@]3(C1)[C@@H](C)C[C@H](O)C3=C(C)C2(C)C chebi:51480 ZRRTYQUKAJCICD-AVNXNWIJSA-N MNXM2581 (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate C18H27O3 -1 291.4057 InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3-,11-8-,17-14+/t16-/m0/s1 [H]C(\C=C/CCCCCCCC([O-])=O)=C1O[C@H]1C\C=C/CC chebi:36438 YZBZORUZOSCZRN-DSRRMRMISA-M MNXM2582 (heptosyl)2-(Kdo)2-lipid A C124H220N2O51P2 -6 2617.0072 InChI=1S/C124H226N2O51P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)164-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)168-115-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)163-95(140)67-61-55-49-43-36-30-24-18-12-6)117(161-79-91-102(145)114(167-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(165-91)177-179(158,159)160)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)166-92(113(115)176-178(155,156)157)80-162-123(121(151)152)74-90(173-124(122(153)154)73-85(133)101(144)110(174-124)88(136)77-129)112(111(175-123)89(137)78-130)171-120-107(150)116(106(149)109(170-120)87(135)76-128)172-119-105(148)103(146)104(147)108(169-119)86(134)75-127/h81-92,99-120,127-137,144-150H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,151,152)(H,153,154)(H2,155,156,157)(H2,158,159,160)/p-6/t81-,82-,83-,84-,85-,86+,87+,88-,89-,90-,91-,92-,99-,100-,101-,102-,103+,104+,105+,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116+,117-,118-,119-,120-,123-,124-/m1/s1 [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO chebi:61507 HHPCMWTVGVTYIC-CFEULOSXSA-H MNXM2583 (R)-4-phosphopantoate C6H10O7P -3 225.1148 InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/p-3/t4-/m0/s1 CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=O chebi:61294 SVZWVVFMSSSVKX-BYPYZUCNSA-K MNXM2584 (S)-beta-bisabolene C15H24 0 204.3511 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1 [H][C@@]1(CCC(C)=CC1)C(=C)CCC=C(C)C chebi:49263 XZRVRYFILCSYSP-OAHLLOKOSA-N MNXM2585 (Z)-2-methyl-ureidoacrylate peracid C5H8N2O4 0 160.128 InChI=1S/C5H8N2O4/c1-3(4(8)11-10)2-7-5(6)9/h2,10H,1H3,(H3,6,7,9)/b3-2- C\C(=C\NC(N)=O)C(=O)OO chebi:63249 GHIKATUDZMBUJC-IHWYPQMZSA-N MNXM2587 1-alkyl-2-acetyl-sn-glycerol 3-phosphate(2-) C5H8O7PR -2 CC(=O)O[C@H](CO[*])COP([O-])([O-])=O chebi:58191 MNXM2588 1-carboxyvinyl carboxyphosphonate C4H2O7P -3 193.0299 InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3 [O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O chebi:57999 LPUFGTSGSICQBX-UHFFFAOYSA-K MNXM2589 10-deoxymethymycin C25H44NO6 1 454.6194 InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/p+1/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C chebi:63307 DZGHWPQKGWXOHD-NHLONWFASA-O MNXM2590 11-cis-retinyl palmitate C36H60O2 0 524.8604 InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20-,27-26+,31-22+,32-28+ CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C chebi:16254 VYGQUTWHTHXGQB-SXFSSFKVSA-N MNXM2591 11-oxo-beta-amyrin C30H48O2 0 440.7009 InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1 [H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C chebi:63184 UKAIYBGRLWQHDQ-KWRVYEIKSA-N MNXM2592 11alpha-hydroxy-beta-amyrin C30H50O2 0 442.7168 InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1 [H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=C[C@@H](O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C chebi:63177 UBUHIKQRNDOKCZ-JABDUKPASA-N MNXM2593 11beta-hydroxyandrost-4-ene-3,17-dione C19H26O3 0 302.4079 InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:27967 WSCUHXPGYUMQEX-KCZNZURUSA-N MNXM2594 15,9'-di-cis-phytofluene C40H62 0 542.9203 InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:61990 OVSVTCFNLSGAMM-IQEMYQFOSA-N MNXM2595 3beta,16alpha-dihydroxy-androst-5-en-17-one C19H28O3 0 304.4238 InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1 [H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C chebi:27771 QQIVKFZWLZJXJT-DNKQKWOHSA-N MNXM2596 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate C14H24NO14P -2 461.3135 InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O chebi:58892 CHTTVMDQGBOCME-DNSWDBFXSA-L MNXM2597 1H-pyrrole C4H5N 0 67.0892 InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H c1cc[nH]c1 chebi:19203 KAESVJOAVNADME-UHFFFAOYSA-N MNXM2598 2',3'-cyclic AMP C10H11N5O6P -1 328.1986 InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12 chebi:60879 KMYWVDDIPVNLME-KQYNXXCUSA-M MNXM2600 2,4-dichlorophenol C6H4Cl2O 0 163.001 InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H Oc1ccc(Cl)cc1Cl chebi:16738 HFZWRUODUSTPEG-UHFFFAOYSA-N MNXM2601 2-aminophenoxazin-3-one C12H8N2O2 0 212.2041 InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2 Nc1cc2nc3ccccc3oc2cc1=O chebi:17293 RDJXPXHQENRCNG-UHFFFAOYSA-N MNXM2603 6-acetamido-2-oxohexanoate C8H12NO4 -1 186.1857 InChI=1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-1 CC(=O)NCCCCC(=O)C([O-])=O chebi:79192 NGCXIFFZXAZRAF-UHFFFAOYSA-M MNXM2604 2-methylbutanal C5H10O 0 86.1323 InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3 [H]C(=O)C(C)CC chebi:16182 BYGQBDHUGHBGMD-UHFFFAOYSA-N MNXM2605 2-oxoaldehyde C2HO2R 0 [H]C(=O)C([*])=O chebi:27659 MNXM2606 3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione C19H24O4 0 316.3915 InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)[C@@]2([H])CCc1c(C)ccc(O)c1O chebi:15896 YUHVBHDSVLKFNI-NJSLBKSFSA-N MNXM2607 3,4-dimethoxybenzaldehyde C9H10O3 0 166.1739 InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3 COc1ccc(C=O)cc1OC chebi:17098 WJUFSDZVCOTFON-UHFFFAOYSA-N MNXM2608 3-beta-D-galactosyl-sn-glycerol C9H18O8 0 254.2344 InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1 [H][C@@](O)(CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chebi:15754 NHJUPBDCSOGIKX-NTXXKDEISA-N MNXM2609 3-chloro-L-alanine zwitterion C3H6ClNO2 0 123.538 InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1 [NH3+][C@@H](CCl)C([O-])=O chebi:58132 ASBJGPTTYPEMLP-REOHCLBHSA-N MNXM2610 3-dehydroecdysone C27H42O6 0 462.6188 InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,23-,25+,26+,27+/m0/s1 [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])CC(=O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O chebi:17058 GDSSFVCRVUQMRG-OSCDMYCUSA-N MNXM2612 3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione C21H32O4 0 348.4764 InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,19?,20?,21?/m1/s1 CC12CC(=O)C3C(CCC4C[C@H](O)CCC34C)C1CCC2C(=O)CO chebi:1690 XWYBFXIUISNTQG-LWBRKPSMSA-N MNXM2613 4'-demethylrebeccamycin C26H19Cl2N3O7 0 556.351 InChI=1S/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/t12-,21-,22+,23-,26-/m1/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12 chebi:595389 NNPBOGAWNUIKAO-RJZBGXQMSA-N MNXM2614 4'-hydroxyacetophenone C8H8O2 0 136.1479 InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3 CC(=O)c1ccc(O)cc1 chebi:28032 TXFPEBPIARQUIG-UHFFFAOYSA-N MNXM2615 4-(3-methylbut-2-enyl)-L-tryptophan C16H20N2O2 0 272.3422 InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1 CC(C)=CCc1cccc2[nH]cc(C[C@H]([NH3+])C([O-])=O)c12 chebi:58209 MZSPRSJAOSKAAT-ZDUSSCGKSA-N MNXM2616 4-(hydroxylamino)-N,N-dimethylaniline C8H12N2O 0 152.1937 InChI=1S/C8H12N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6,9,11H,1-2H3 CN(C)c1ccc(NO)cc1 chebi:59991 OQCYOHPVXHQWSI-UHFFFAOYSA-N MNXM2617 4-guanidinobutanamide C5H13N4O 1 145.1824 InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)/p+1 NC(=O)CCCNC(N)=[NH2+] chebi:58365 YHVFECVVGNXFKO-UHFFFAOYSA-O MNXM2618 4-nitrophenyl hydrogen sulfate C6H4NO6S -1 218.165 InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)/p-1 [O-][N+](=O)c1ccc(OS([O-])(=O)=O)cc1 chebi:35422 JBGHTSSFSSUKLR-UHFFFAOYSA-M MNXM2619 4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol C29H46O 0 410.6749 InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3/t20-,21+,23-,24+,27+,28-,29+/m1/s1 [H][C@@]1(CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C chebi:30109 HLAWVOWADPNAGN-BAHZUFOISA-N MNXM2620 S-methyl-5'-thioinosine C11H14N4O4S 0 298.318 InChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1 CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12 chebi:48595 GXYLOXCSJFJFKA-IOSLPCCCSA-N MNXM2621 5-hydroxykynurenine C10H12N2O4 0 224.2133 InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16) Nc1ccc(O)cc1C(=O)CC([NH3+])C([O-])=O chebi:2076 OTDQYOVYQQZAJL-UHFFFAOYSA-N MNXM2622 5-hydroxymethyluracil C5H6N2O3 0 142.1127 InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10) OCc1c[nH]c(=O)[nH]c1=O chebi:16964 JDBGXEHEIRGOBU-UHFFFAOYSA-N MNXM2623 5-methyltetrahydropteroyltri-L-glutamate C30H35N9O12 -4 713.6542 InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/p-4/t16-,17-,18-,19-/m0/s1 CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12 chebi:58207 HVRNKDVLFAVCJF-VJANTYMQSA-J MNXM2624 6-hydroxyhexano-6-lactone C6H10O3 0 130.1418 InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9-5/h5,7H,1-4H2 OC1CCCCC(=O)O1 chebi:17075 FXIBGWAZMBWMLW-UHFFFAOYSA-N MNXM2626 9-cis-retinol C20H30O 0 286.4516 InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13+ C\C(=C/CO)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C chebi:78272 FPIPGXGPPPQFEQ-MKOSUFFBSA-N MNXM2627 9H-carbazole C12H9N 0 167.2066 InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H c1ccc2c(c1)[nH]c1ccccc21 chebi:27543 UJOBWOGCFQCDNV-UHFFFAOYSA-N MNXM2628 N(6)-(S(8)-aminomethyldihydrolipoyl)-L-lysine residue C15H31N3O2S2R2 2 [NH3+]CSCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+]-*)C(-*)=O chebi:14949 MNXM2629 acetaminophen glutathione conjugate C18H23N4O8S -1 455.463 InChI=1S/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)/p-1/t11-,12-/m0/s1 CC(=O)Nc1ccc(O)c(SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)c1 chebi:32639 VFNAXGMNFCUWCI-RYUDHWBXSA-M MNXM2631 all-trans-4,4'-diapo-zeta-carotene C30H44 0 404.6704 InChI=1S/C30H44/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13-18,21-24H,11-12,19-20H2,1-8H3/b10-9+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C chebi:62742 JJMKRPXUHIPSAW-ZOKJSSERSA-N MNXM2632 all-trans-4,4'-diapophytofluene C30H46 0 406.6862 InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3/b10-9+,21-13+,27-17+,28-18+,29-23+,30-24+ CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C chebi:62740 XJMTWNXFNQAKGS-AXODYVGMSA-N MNXM2633 alpha-D-galactosyl-diphosphoundecaprenol C61H100O12P2 -2 1087.3881 InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58+,59+,60-,61-/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chebi:57617 WADQQVAMGZIDFQ-NOHJVBJWSA-L MNXM2634 (1E,4E,8E)-alpha-humulene C15H24 0 204.3511 InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+ C\C1=C/CC(C)(C)\C=C\C\C(C)=C\CC1 chebi:5768 FAMPSKZZVDUYOS-HRGUGZIWSA-N MNXM2635 alpha-maltoheptaose C42H72O36 0 1152.9995 InChI=1S/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-/m1/s1 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O chebi:61954 BNABBHGYYMZMOA-AHIHXIOASA-N MNXM2636 ammelide C3H4N4O2 0 128.0895 InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9) Nc1nc(O)nc(O)n1 chebi:28134 YSKUZVBSHIWEFK-UHFFFAOYSA-N MNXM2637 ammeline C3H5N5O 0 127.1047 InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9) Nc1nc(N)nc(O)n1 chebi:28646 MASBWURJQFFLOO-UHFFFAOYSA-N MNXM2638 Anions transported by Aquaporin-6 NA NA NA reactome:879865 NA MNXM2639 anserine C10H16N4O3 0 240.259 InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 Cn1cncc1C[C@H](NC(=O)CC[NH3+])C([O-])=O chebi:58445 MYYIAHXIVFADCU-QMMMGPOBSA-N MNXM2641 biochanin A 7-O-beta-D-glucoside C22H21O10 -1 445.3967 InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/p-1/t16-,19-,20+,21-,22-/m1/s1 COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2c1=O chebi:77804 LFEUICHQZGNOHD-RECXWPGBSA-M MNXM2643 bisphenol A C15H16O2 0 228.2863 InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 chebi:33216 IISBACLAFKSPIT-UHFFFAOYSA-N MNXM2644 but-3-ynal C4H4O 0 68.074 InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2 [H]C(=O)CC#C chebi:28180 OGQNOIVDVXRWRE-UHFFFAOYSA-N MNXM2645 Butyryl-[acp] C4H7OSR 0 CCCC(=O)S[*] chebi:3247 MNXM2646 cadmium atom Cd 0 112.411 InChI=1S/Cd [Cd] chebi:22977 BDOSMKKIYDKNTQ-UHFFFAOYSA-N MNXM2647 carbovir triphosphate C11H12N5O11P3 -4 483.1634 InChI=1S/C11H16N5O11P3/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1-2,5-7H,3-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,14,15,17)/p-4/t6-,7+/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C=C1 chebi:64174 CQCAEOCIDCCJDQ-RQJHMYQMSA-J MNXM2648 CDP-1L-myo-inositol C15H23N3O16P2 -2 563.3022 InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-2/t4-,6-,7-,8-,9+,10+,11+,12-,13-,14-/m1/s1 Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1 chebi:62573 FWZKVMBRYZSGFS-WRUQXNMMSA-L MNXM2649 cis-3,4-dehydroadipyl-CoA C27H37N7O19P3S -5 888.607 InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b4-3-/t15-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C/CC([O-])=O chebi:58786 VYSXESTVCZRDBA-LNGKRSAJSA-I MNXM2650 zeatin C10H13N5O 0 219.2431 InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ [H]C(CNc1ncnc2[nH]cnc12)=C(C)CO chebi:15333 UZKQTCBAMSWPJD-FARCUNLSSA-N MNXM2651 Cleaved RNA with 5' Phosphate and 3' Hydroxyl NA NA NA reactome:426511 NA MNXM2652 a CMP-N-acyl-beta-neuraminate C19H26N4O16PR -2 [H][C@]1(O[C@](C[C@H](O)[C@H]1NC([*])=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@@H](O)[C@@H](O)CO chebi:68671 MNXM2653 cobalt-precorrin-6B C44H47CoN4O16 -7 946.7982 InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-9/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1 [H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(CC([O-])=O)=C(CCC([O-])=O)C(C3)=[N+]41)=C(CCC([O-])=O)[C@]6(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]25C chebi:72780 RFBIUXAOZAPWCC-RDKWKEIWSA-E MNXM2654 D-arabinonate C5H9O6 -1 165.1219 InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m1/s1 OC[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O chebi:16157 QXKAIJAYHKCRRA-JJYYJPOSSA-M MNXM2655 D-galactono-1,5-lactone C6H10O6 0 178.14 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1 OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O chebi:15945 PHOQVHQSTUBQQK-MGCNEYSASA-N MNXM2656 D-glycero-alpha-D-manno-heptose 1,7-bisphosphate C7H12O13P2 -4 366.1121 InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7-/m1/s1 [H][C@@]1(O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O chebi:60207 LMTGTTLGDUACSJ-ZUHYCWGWSA-J MNXM2657 D-glycero-alpha-D-manno-heptose 1-phosphate C7H13O10P -2 288.147 InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 [H][C@@]1(O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO chebi:61574 KMEJCSKJXSBBAN-ZUHYCWGWSA-L MNXM2658 D-tagatopyranose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O chebi:4249 LKDRXBCSQODPBY-OEXCPVAWSA-N MNXM2659 1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane C14H9Cl5 0 354.486 InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl chebi:16130 YVGGHNCTFXOJCH-UHFFFAOYSA-N MNXM2660 deoxyribonucleotide chebi:4431 MNXM2661 dichloroarcyriaflavin A C20H9Cl2N3O2 0 394.21 InChI=1S/C20H9Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,23-24H,(H,25,26,27) Clc1cccc2c1[nH]c1c3[nH]c4c(Cl)cccc4c3c3C(=O)NC(=O)c3c21 chebi:330772 ZGCSNRKSJLVANE-UHFFFAOYSA-N MNXM2662 Dihydroflavodoxin NA seed:cpd12672 MNXM2663 DIMBOA glucoside C15H19NO10 0 373.3121 InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15?/m1/s1 COc1ccc2N(O)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1 chebi:16603 WTGXAWKVZMQEDA-XGHDNVSXSA-N MNXM2667 Dolmanp U C1085H1780O90P10 NA bigg:dolmanp_U NA MNXM2668 dopamine 3-O-sulfate zwitterion C8H11NO5S 0 233.242 InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) [NH3+]CCc1ccc(O)c(OS([O-])(=O)=O)c1 chebi:133524 NZKRYJGNYPYXJZ-UHFFFAOYSA-N MNXM2670 dTDP-D-olivose C16H24N2O14P2 -2 530.3154 InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,10-,11-,12-,13-,14-/m1/s1 C[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:29729 GLUZBIYLBPDBPE-XPGNYHPSSA-L MNXM2673 estriol C18H24O3 0 288.3814 InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 [H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] chebi:27974 PROQIPRRNZUXQM-ZXXIGWHRSA-N MNXM2674 ferredoxin chebi:5017 MNXM2675 an oxidized flavin C12H8N4O2R -1 Cc1cc2nc3c(nc(=O)[n-]c3=O)n([*])c2cc1C chebi:60531 MNXM2676 flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside C27H25O13R5 0 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:52142 MNXM2678 germacra-1(10),4,11(13)-trien-12-al C15H22O 0 218.3346 InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C=O chebi:62091 AXUADEXBLHHYAJ-KGSGWQTPSA-N MNXM2679 alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11')-N-(octadecanoyl)-sphing-4-enine C73H130N3O31 -1 1545.8153 InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/p-1/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]2CO)O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:73110 QPJBWNIQKHGLAU-IQZHVAEDSA-M MNXM2680 heptosyl-(Kdo)2-lipid A C117H208N2O45P2 -6 2424.8406 InChI=1S/C117H214N2O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(132)153-83(66-60-54-48-42-35-29-23-17-11-5)72-96(134)157-110-98(119-92(130)71-82(65-59-53-47-41-34-28-22-16-10-4)152-93(131)67-61-55-49-43-36-30-24-18-12-6)111(150-78-89-100(136)109(156-95(133)70-81(124)64-58-52-46-40-33-27-21-15-9-3)97(112(154-89)164-166(147,148)149)118-91(129)69-80(123)63-57-51-45-39-32-26-20-14-8-2)155-90(108(110)163-165(144,145)146)79-151-116(114(140)141)74-88(160-117(115(142)143)73-84(125)99(135)105(161-117)86(127)76-121)107(106(162-116)87(128)77-122)159-113-103(139)101(137)102(138)104(158-113)85(126)75-120/h80-90,97-113,120-128,135-139H,7-79H2,1-6H3,(H,118,129)(H,119,130)(H,140,141)(H,142,143)(H2,144,145,146)(H2,147,148,149)/p-6/t80-,81-,82-,83-,84-,85+,86-,87-,88-,89-,90-,97-,98-,99-,100-,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,116-,117-/m1/s1 [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO chebi:61502 HPDZKCJEWNZSML-YOZKHJKSSA-H MNXM2681 hesperetin C16H14O6 0 302.2788 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 chebi:28230 AIONOLUJZLIMTK-AWEZNQCLSA-N MNXM2682 hexano-6-lactone C6H10O2 0 114.1424 InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2 O=C1CCCCCO1 chebi:17915 PAPBSGBWRJIAAV-UHFFFAOYSA-N MNXM2683 hydroquinone O-beta-D-glucopyranoside C12H16O7 0 272.2512 InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:18305 BJRNKVDFDLYUGJ-RMPHRYRLSA-N MNXM2684 jasmonate C12H17O3 -1 209.2621 InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m1/s1 CC\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O chebi:58431 ZNJFBWYDHIGLCU-HWKXXFMVSA-M MNXM2685 juvenile hormone III C16H26O3 0 266.3758 InChI=1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m1/s1 COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H]1OC1(C)C chebi:27493 QVJMXSGZTCGLHZ-HONBPKQLSA-N MNXM2686 L-1,4-dithiothreitol C4H10O2S2 0 154.251 InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1 O[C@@H](CS)[C@@H](O)CS chebi:42106 VHJLVAABSRFDPM-IMJSIDKUSA-N MNXM2687 L-4-hydroxyglutamate semialdehyde C5H9NO4 0 147.1293 InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1 [NH3+][C@@H](C[C@@H](O)C=O)C([O-])=O chebi:62637 XCXUZPXOFFRGGP-DMTCNVIQSA-N MNXM2689 L-ascorbate 6-phosphate C6H6O9P -3 253.0818 InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/p-3/t2-,5+/m0/s1 [H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)COP([O-])([O-])=O chebi:61698 KIENGQUGHPTFGC-JLAZNSOCSA-K MNXM2690 Li(+) Li 1 6.94 InChI=1S/Li/q+1 [Li+] chebi:49713 HBBGRARXTFLTSG-UHFFFAOYSA-N MNXM2692 macrocin C45H76NO17 1 903.0809 InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/p+1/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC chebi:76820 UFUYRGNJTFAODM-HQCAVAADSA-O MNXM2693 2-methylfumaryl-CoA C26H35N7O19P3S -5 874.581 InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b13-8+/t14-,18-,19-,20+,24-/m1/s1 C\C(=C/C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:75635 LVBVWNJPMXCQJE-CBBDEUQJSA-I MNXM2694 mycinamicin III C36H60NO11 1 682.8612 InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/p+1/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1 CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC chebi:63308 FPIDCOOKEJFXFI-WKUFBULYSA-O MNXM2695 N,N-dihydroxy-L-phenylalanine C9H10NO4 -1 196.1805 InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/p-1/t8-/m0/s1 ON(O)[C@@H](Cc1ccccc1)C([O-])=O chebi:58727 IDBRDXGJPFCEFF-QMMMGPOBSA-M MNXM2696 N,N-dihydroxy-L-tryptophan C11H11N2O4 -1 235.2166 InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/p-1/t10-/m0/s1 ON(O)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O chebi:58729 FKJQZUQEYSGYFZ-JTQLQIEISA-M MNXM2697 N,N-dimethyl-4-nitrosoaniline C8H10N2O 0 150.1778 InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3 CN(C)c1ccc(cc1)N=O chebi:59990 CMEWLCATCRTSGF-UHFFFAOYSA-N MNXM2698 N-(hydroxymethyl)urea C2H6N2O2 0 90.0812 InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6) NC(=O)NCO chebi:16481 VGGLHLAESQEWCR-UHFFFAOYSA-N MNXM2699 N-acetyl-4-O-acetylneuraminate C13H20NO10 -1 350.2991 InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/t7-,8+,9-,10-,11-,13+/m1/s1 [H][C@]1(O[C@@](O)(C[C@H](OC(C)=O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:29006 LVBIMVQYUKOENY-XAGGSGLKSA-M MNXM2701 an N-acylneuraminate 9-phosphate C10H14NO12PR -3 [H][C@]1(OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O)[C@H](O)[C@H](O)COP([O-])([O-])=O chebi:57537 MNXM2702 N-hydroxy-L-phenylalanine C9H10NO3 -1 180.1811 InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/p-1/t8-/m0/s1 ON[C@@H](Cc1ccccc1)C([O-])=O chebi:58726 VTPJSQTVPKSYCB-QMMMGPOBSA-M MNXM2703 N-hydroxy-L-tryptophanate C11H11N2O3 -1 219.2172 InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1/t10-/m0/s1 ON[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O chebi:58728 PNBGTYVVHKDDFM-JTQLQIEISA-M MNXM2704 N-methylputrescine C5H16N2 2 104.1928 InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3/p+2 C[NH2+]CCCC[NH3+] chebi:58039 RMIVMBYMDISYFZ-UHFFFAOYSA-P MNXM2705 octanal C8H16O 0 128.212 InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3 [H]C(=O)CCCCCCC chebi:17935 NUJGJRNETVAIRJ-UHFFFAOYSA-N MNXM2707 pentalen-13-al C15H22O 0 218.3346 InChI=1S/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12-,13+,15-/m1/s1 [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(C=O)=C2 chebi:63244 JWMGZDVPJPOYGL-IKVITTDRSA-N MNXM2708 pentalen-13-ol C15H24O 0 220.3505 InChI=1S/C15H24O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,10,12-13,16H,4-5,7-9H2,1-3H3/t10-,12-,13+,15-/m1/s1 [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(CO)=C2 chebi:63243 UUWZJPBRBCIXLA-IKVITTDRSA-N MNXM2709 phenylacetonitrile C8H7N 0 117.1479 InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2 N#CCc1ccccc1 chebi:25979 SUSQOBVLVYHIEX-UHFFFAOYSA-N MNXM2711 Pail45p hs C9H14O15P3RCO2R2CO2 NA bigg:pail45p_hs MNXM2712 phytol C20H40O 0 296.531 InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO chebi:17327 BOTWFXYSPFMFNR-PYDDKJGSSA-N MNXM2713 polypeptide chebi:15841 MNXM2714 porphyrin C20H14N4 0 310.352 InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12- c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3 chebi:8337 RKCAIXNGYQCCAL-CEVVSZFKSA-N MNXM2716 prop-2-ynal C3H2O 0 54.0474 InChI=1S/C3H2O/c1-2-3-4/h1,3H O=CC#C chebi:27976 IJNJLGFTSIAHEA-UHFFFAOYSA-N MNXM2717 Protoemetine C19H28NO3 1 318.43 InChI=1S/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/p+1/t13-,14-,17-/m0/s1 [H][C@]1(CC)C[NH+]2CCc3cc(OC)c(OC)cc3[C@]2([H])C[C@]1([H])CC=O chebi:8589 BBVFHYCHEWCGBH-ZQIUZPCESA-O MNXM2718 pseudotropine C8H16NO 1 142.2182 InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8- C[NH+]1[C@H]2CC[C@@H]1C[C@@H](O)C2 chebi:57493 CYHOMWAPJJPNMW-RNLVFQAGSA-O MNXM2719 psychosine C24H48NO7 1 462.6399 InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chebi:57934 HHJTWTPUPVQKNA-PIIMIWFASA-O MNXM2720 pterostilbene C16H16O3 0 256.2964 InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+ COc1cc(OC)cc(\C=C\c2ccc(O)cc2)c1 chebi:8630 VLEUZFDZJKSGMX-ONEGZZNKSA-N MNXM2721 2,6-dihydroxypyridine C5H5NO2 0 111.0987 InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8) Oc1cccc(O)n1 chebi:17681 WLFXSECCHULRRO-UHFFFAOYSA-N MNXM2722 quercitrin C21H19O11 -1 447.3695 InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/p-1/t7-,15-,17+,18+,21-/m0/s1 C[C@@H]1O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O chebi:58192 OXGUCUVFOIWWQJ-HQBVPOQASA-M MNXM2725 RNA (exact match) NA NA NA reactome:426523 NA MNXM2726 S-(hydroxymethyl)mycothiol C18H32N2O13S 0 516.517 InChI=1S/C18H32N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h6-16,18,21-22,24-30H,2-4H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1 CC(=O)N[C@@H](CSCO)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O chebi:61586 QHDGYCVBKYWETJ-QFVXKRNMSA-N MNXM2727 solavetivol C15H24O 0 220.3505 InChI=1S/C15H24O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-14,16H,1,5-6,8-9H2,2-4H3/t12-,13-,14-,15-/m1/s1 C[C@@H]1C[C@H](O)C=C(C)[C@]11CC[C@H](C1)C(C)=C chebi:61307 QRPWLSKPROEDAH-KBUPBQIOSA-N MNXM2728 soyasapogenol B 3-O-beta-D-glucuronate C36H57O9 -1 633.8329 InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 [H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C chebi:62441 NARQRJFIZNOSJV-JIHAXZPOSA-M MNXM2729 soyasaponin III C42H67O14 -1 795.9735 InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/p-1/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1 [H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C chebi:62911 OKIHRVKXRCAJFQ-AHBDIROXSA-M MNXM2730 ssRNAs NA seed:cpd28540 MNXM2732 sulfurated eukaryotic molybdenum cofactor(2-) C10H11MoN5O8PS3 -2 552.33 InChI=1S/C10H14N5O6PS2.Mo.H2O.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;1H2;;/q;+3;;;/p-5/t2-,3+,9-;;;;/m1..../s1 [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(=O)(=S)S1)[C@@H](COP([O-])([O-])=O)O2 chebi:60102 OIQYCPXIZLGKQT-BKZHXLINSA-I MNXM2733 syringetin(1-) C17H13O8 -1 345.2809 InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3/p-1 COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-] chebi:58412 UZMAPBJVXOGOFT-UHFFFAOYSA-M MNXM2734 terephthalate C8H4O4 -2 164.1161 InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 [O-]C(=O)c1ccc(cc1)C([O-])=O chebi:30043 KKEYFWRCBNTPAC-UHFFFAOYSA-L MNXM2735 ternatin C5(2-) C36H40O25 -2 872.6889 InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p-2/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1 OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc([O-])cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:58912 WTWWJFYJOBVFTF-KTEHMMPASA-L MNXM2736 terpentedienyl diphosphate C20H33O7P2 -3 447.421 InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,19-,20-/m1/s1 [H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O chebi:58821 LKJRXYMJDDAXEN-LENLPTBCSA-K MNXM2738 TRIBOA beta-D-glucoside C14H17NO10 0 359.2855 InChI=1S/C14H17NO10/c16-4-8-9(18)10(19)11(20)13(24-8)25-14-12(21)15(22)6-2-1-5(17)3-7(6)23-14/h1-3,8-11,13-14,16-20,22H,4H2/t8-,9-,10+,11-,13+,14-/m1/s1 OC[C@H]1O[C@@H](O[C@H]2Oc3cc(O)ccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:63671 YCPMEKOJGFYFJJ-TWTZXXGESA-N MNXM2741 (+)-alpha-tocopherol C29H50O2 0 430.7061 InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 chebi:18145 GVJHHUAWPYXKBD-IEOSBIPESA-N MNXM2742 (+)-aristolochene C15H24 0 204.3511 InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1 C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C chebi:43445 YONHOSLUBQJXPR-KCQAQPDRSA-N MNXM2743 (+)-borneol C10H18O 0 154.2493 InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1 CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2 chebi:15393 DTGKSKDOIYIVQL-WEDXCCLWSA-N MNXM2744 (1S,8aR)-delta-cadinene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1 [H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(C)C chebi:15385 FUCYIEXQVQJBKY-ZFWWWQNUSA-N MNXM2745 (2R,5R)-isomenthone C10H18O 0 154.2493 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1 CC(C)[C@H]1CC[C@@H](C)CC1=O chebi:36492 NFLGAXVYCFJBMK-RKDXNWHRSA-N MNXM2746 (-)-carbovir C11H13N5O2 0 247.2532 InChI=1S/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-7,17H,3-4H2,(H3,12,14,15,18)/t6-,7+/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](CO)C=C1 chebi:421843 XSSYCIGJYCVRRK-RQJHMYQMSA-N MNXM2747 (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA C48H74N7O20P3S -4 1194.125 InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 [H][C@@](C)(CC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C chebi:59879 QVDPWQVOSKJUES-JMOYVIBVSA-J MNXM2748 (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA C48H74N7O19P3S -4 1178.125 InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/b27-9+/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 [H][C@@](C)(CC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:87700 SEBZZAWTQNNGPK-RDYMGNODSA-J MNXM2749 (3S,4R)-3,4-dihydrophenanthrene-3,4-diol C14H12O2 0 212.2439 InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14-/m0/s1 O[C@H]1C=Cc2ccc3ccccc3c2[C@H]1O chebi:15386 FOTICWSJABVKPW-JSGCOSHPSA-N MNXM2750 (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate C6H7O6 -1 175.1167 InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5+/m0/s1 [H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C([O-])=O chebi:57442 IMUGYKFHMJLTOU-WVZVXSGGSA-M MNXM2751 (6aR,11aR)-3,9-dihydroxypterocarpan C15H12O4 0 256.2534 InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1 [H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1cc(O)ccc21 chebi:15648 ODMIEGVTNZNSLD-WFASDCNBSA-N MNXM2752 (7R)-7-(5-carboxy-5-oxopentanamido)deacetylcephalosporanate C16H16N2O9S -2 412.372 InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/p-2/t11-,14-/m1/s1 [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C([O-])=O)C([O-])=O chebi:57536 UKRMDFPJXIVYCZ-BXUZGUMPSA-L MNXM2755 (ethanolamineP) mannose (a1-2) (ethanolamineP) mannose (a1-6) (ethanolamineP) mannose (a1-4) glucosaminyl-acyl-PI chebi:77364 MNXM2756 (GlcNAc)2 (Man)8 glycans NA NA NA reactome:964831 NA MNXM2757 (R,R)-butane-2,3-diol C4H10O2 0 90.121 InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1 C[C@@H](O)[C@@H](C)O chebi:16982 OWBTYPJTUOEWEK-QWWZWVQMSA-N MNXM2758 2-[(2R,5Z)-2-carboxy-4-methylthiazol-5(2H)-ylidene]ethyl phosphate C7H7NO6PS -3 264.174 InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2,6H,3H2,1H3,(H,9,10)(H2,11,12,13)/p-3/b5-2-/t6-/m1/s1 CC1=N[C@H](S\C1=C/COP([O-])([O-])=O)C([O-])=O chebi:62899 PQMCQNOVNFNPFJ-HYIMLASBSA-K MNXM2759 L-hyoscyamine C17H24NO3 1 290.3768 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16-/m1/s1 C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1 chebi:58164 RKUNBYITZUJHSG-FXUDXRNXSA-O MNXM2760 (S)-stylopine C19H17NO4 0 323.3426 InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1 [H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc3OCOc3cc21 chebi:18285 UXYJCYXWJGAKQY-HNNXBMFYSA-N MNXM2761 1,3,7-trimethylurate C8H10N4O3 0 210.19 InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) Cn1c2c([nH]c1=O)n(C)c(=O)n(C)c2=O chebi:691622 BYXCFUMGEBZDDI-UHFFFAOYSA-N MNXM2762 1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one C10H16O3 0 184.2322 InChI=1S/C10H16O3/c1-9(2)7-4-5-10(3,13-9)12-8(11)6-7/h7H,4-6H2,1-3H3 CC1(C)OC2(C)CCC1CC(=O)O2 chebi:29064 KAUZXNDCPVMFCH-UHFFFAOYSA-N MNXM2764 11-dehydrocorticosterone C21H28O4 0 344.4446 InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C)C(=O)CO chebi:78600 FUFLCEKSBBHCMO-KJQYFISQSA-N MNXM2765 (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoate C20H31O4 -1 335.4583 InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O chebi:57444 ZIOZYRSDNLNNNJ-LQWMCKPYSA-M MNXM2766 13,14-dihydro-15-oxo-prostaglandin E2 C20H31O5 -1 351.4577 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,19-/m1/s1 CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O chebi:57402 CUJMXIQZWPZMNQ-XYYGWQPLSA-M MNXM2767 19-hydroxytestosterone C19H28O3 0 304.4238 InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12CO chebi:798 YLTCTXBDDHSLCS-KOUJMVCDSA-N MNXM2768 1D-myo-inositol 3,4-biphosphate C6H10O12P2 -4 336.0861 InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5-,6-/m0/s1 O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O chebi:83241 MCKAJXMRULSUKI-CNWJWELYSA-J MNXM2769 2'-(5''-triphospho-alpha-D-ribosyl)-3'-dephospho-CoA C26H40N7O26P5S -6 1053.564 InChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18-,19-,20+,24-,25-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS chebi:61378 NFWZJXFBUKDGOX-HWCXJHOSSA-H MNXM2770 2'-hydroxy-2,3-dihydrodaidzein C15H12O5 0 272.2528 InChI=1S/C15H12O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,16-18H,7H2 Oc1ccc(C2COc3cc(O)ccc3C2=O)c(O)c1 chebi:16035 WBOWBLGZAXVREM-UHFFFAOYSA-N MNXM2771 2,3-didehydropimeloyl-CoA C28H39N7O19P3S -5 902.634 InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/b7-5+/t16-,21-,22-,23+,27-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CCCCC([O-])=O chebi:57359 JLSPXYVUFSDGNY-RGWPIYMPSA-I MNXM2772 2,3-dihydroxybenzenesulfonate C6H5O5S -1 189.166 InChI=1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1 Oc1cccc(c1O)S([O-])(=O)=O chebi:33565 VZYDKJOUEPFKMW-UHFFFAOYSA-M MNXM2773 2,5-diamino-6-ribosylamino-4(3H)pyrimidinone 5'-triphosphate C9H14N5O14P3 -4 509.156 InChI=1S/C9H18N5O14P3/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(26-8)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,4-5,8,15-16H,1,10H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,13,14,17)/p-4/t2-,4-,5-,8-/m1/s1 Nc1nc(N[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1 chebi:929 CRXOALRUOMUPMC-UMMCILCDSA-J MNXM2775 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonate C7H13NO5 0 191.1818 InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1 CC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C([O-])=O chebi:58859 IFMHGOADXGYWMO-KVQBGUIXSA-N MNXM2776 20-hydroxyecdysone C27H44O7 0 480.6341 InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](O)CCC(C)(C)O chebi:16587 NKDFYOWSKOHCCO-YPVLXUMRSA-N MNXM2778 3,4-dihydrocoumarin C9H8O2 0 148.1586 InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2 O=C1CCc2ccccc2O1 chebi:16151 VMUXSMXIQBNMGZ-UHFFFAOYSA-N MNXM2779 3,4-dihydroxybenzaldehyde C7H6O3 0 138.1207 InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H [H]C(=O)c1ccc(O)c(O)c1 chebi:50205 IBGBGRVKPALMCQ-UHFFFAOYSA-N MNXM2780 3,5-dichlorocatechol C6H4Cl2O2 0 179.001 InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H Oc1cc(Cl)cc(Cl)c1O chebi:15788 XSXYVLIPQMXCBV-UHFFFAOYSA-N MNXM2781 (2R)-3-(3,4-dihydroxyphenyl)lactate C9H9O5 -1 197.1653 InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1/t8-/m1/s1 O[C@H](Cc1ccc(O)c(O)c1)C([O-])=O chebi:71492 PAFLSMZLRSPALU-MRVPVSSYSA-M MNXM2782 3-(methylthio)propanoate C4H7O2S -1 119.163 InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1 CSCCC([O-])=O chebi:49016 CAOMCZAIALVUPA-UHFFFAOYSA-M MNXM2783 3,4-dihydroxy-5-all-trans-hexaprenylbenzoate C37H53O4 -1 561.8149 InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O chebi:58373 VEPICJBQCOUQPI-IRVXXIIISA-M MNXM2784 (3S)-hydroxyadipyl-CoA C27H39N7O20P3S -5 906.622 InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14-,15+,20+,21+,22-,26+/m0/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCC([O-])=O chebi:132183 OTEACGAEDCIMBS-NOTSHUFBSA-I MNXM2785 3-hydroxybenzyl alcohol C7H8O2 0 124.1372 InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2 OCc1cccc(O)c1 chebi:17069 OKVJCVWFVRATSG-UHFFFAOYSA-N MNXM2787 trans-4-coumaroylshikimate C16H15O7 -1 319.2866 InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/p-1/b6-3+/t12-,13-,15-/m1/s1 O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O chebi:57768 GVECSFFLZYNEBO-PDXJTRCTSA-M MNXM2789 4-oxoproline C5H7NO3 0 129.114 InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9) [O-]C(=O)C1CC(=O)C[NH2+]1 chebi:37011 HFXAFXVXPMUQCQ-UHFFFAOYSA-N MNXM2790 Dihydrotricetin C15H12O7 0 304.2516 InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1 [H][C@]1(CC(=O)c2c(O)cc(O)cc2O1)c1cc(O)c(O)c(O)c1 seed:cpd03507 USQXPEWRYWRRJD-LBPRGKRZSA-N MNXM2791 5-methylthio-2-oxopentanoate C6H9O3S -1 161.199 InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1 CSCCCC(=O)C([O-])=O chebi:58815 MPJMAJLPWRBNBU-UHFFFAOYSA-M MNXM2792 6-hydroxycyclohex-1-ene-1-carbonyl-CoA C28H40N7O18P3S -4 887.642 InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O chebi:57361 WBCJUEJWJADAGR-CRVKRRNDSA-J MNXM2793 6-iminocyclohexa-2,4-dienone C6H5NO 0 107.11 InChI=1S/C6H5NO/c7-5-3-1-2-4-6(5)8/h1-4,7H N=C1C=CC=CC1=O chebi:55409 PEARLFKWERPXDA-UHFFFAOYSA-N MNXM2794 apigenin 7-O-beta-D-glucoside C21H19O10 -1 431.3701 InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/p-1/t16-,18-,19+,20-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:77722 KMOUJOKENFFTPU-QNDFHXLGSA-M MNXM2795 8-oxoguanine C5H5N5O2 0 167.1255 InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12) Nc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1 chebi:52617 CLGFIVUFZRGQRP-UHFFFAOYSA-N MNXM2796 9,9'-di-cis-zeta-carotene C40H60 0 540.9044 InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:48716 BIWLELKAFXRPDE-ZURBLSRNSA-N MNXM2798 9-cis-violaxanthin C40H56O4 0 600.8702 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 C/C(/C=C/C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C chebi:35305 SZCBXWMUOPQSOX-NLNQYMAJSA-N MNXM2799 adenosine, deoxyadenosine, guanosine, inosine NA NA NA reactome:500104 NA MNXM2800 adipate(2-) C6H8O4 -2 144.1264 InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2 [O-]C(=O)CCCCC([O-])=O chebi:17128 WNLRTRBMVRJNCN-UHFFFAOYSA-L MNXM2801 (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate C20H29O2 -1 301.4436 InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O chebi:58562 JAZBEHYOTPTENJ-JLNKQSITSA-M MNXM2802 AMP, dAMP, GMP, IMP NA NA NA reactome:500101 NA MNXM2803 amylopectin chebi:28057 MNXM2804 Antigen NA NA NA reactome:2213221 NA MNXM2805 ICS-CoA NA NA NA reactome:548794 NA MNXM2806 arbutin 6-phosphate C12H15O10P -2 350.2164 InChI=1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/p-2/t8-,9-,10+,11-,12-/m1/s1 O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](Oc2ccc(O)cc2)[C@@H]1O chebi:60929 FBHYCDOVYMVLEN-RMPHRYRLSA-L MNXM2808 beta-L-arabinose 1-phosphate C5H9O8P -2 228.095 InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5+/m0/s1 O[C@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O chebi:57521 ILXHFXFPPZGENN-QMKXCQHVSA-L MNXM2809 biphenyl C12H10 0 154.2078 InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H c1ccc(cc1)-c1ccccc1 chebi:17097 ZUOUZKKEUPVFJK-UHFFFAOYSA-N MNXM2810 capsidiol C15H24O2 0 236.3499 InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1 C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C chebi:28283 BXXSHQYDJWZXPB-OKNSCYNVSA-N MNXM2811 CDP-ribitol C14H23N3O15P2 -2 535.2921 InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-2/t6-,7+,8+,10-,11+,12+,13+/m0/s1 Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)[C@H]2O)c(=O)n1 chebi:57608 DPJKHFICSGCNIR-HRENORGGSA-L MNXM2812 Crm hs C18H36NO2RCO NA bigg:crm_hs MNXM2813 cis-4-hydroxy-D-proline C5H9NO3 0 131.1299 InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 O[C@H]1C[NH2+][C@H](C1)C([O-])=O chebi:57690 PMMYEEVYMWASQN-QWWZWVQMSA-N MNXM2814 1,1-dichloro-2,2-bis(4-chlorophenyl)ethylene C14H8Cl4 0 318.025 InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 chebi:16598 UCNVFOCBFJOQAL-UHFFFAOYSA-N MNXM2815 demethylspheroidene C40H58O 0 554.8879 InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17-21,23-27,29-31,41H,13,16,22,28,32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O chebi:62505 IKOGZSUEGBDVQU-XZXJNJSQSA-N MNXM2816 dextran chebi:52071 MNXM2817 Di-peptides/tri-peptides NA NA NA reactome:428026 NA MNXM2820 elemental sulfur chebi:33403 MNXM2821 ent-cassa-12,15-diene C20H32 0 272.4681 InChI=1S/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1 [H][C@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])CC=C(C=C)[C@H]2C chebi:50060 JQPDOKGAOXSRJD-SVEODPQUSA-N MNXM2822 ent-isokaurene C20H32 0 272.4681 InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1 [H][C@@]12CC[C@@H]3C[C@@]1(CC[C@]1([H])C(C)(C)CCC[C@@]21C)C=C3C chebi:50783 DQUHDYWUEKWRLN-HPUSYDDDSA-N MNXM2823 erythromycin A C37H68NO13 1 734.9342 InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chebi:64268 ULGZDMOVFRHVEP-RWJQBGPGSA-O MNXM2824 ETR-Quinones NA seed:cpd27012 MNXM2825 ferrichrome C27H42FeN9O12 0 740.52 InChI=1S/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3/t19-,20-,21-;/m0./s1 [H][C@]12CCCN3O[Fe-3]456(ON(CCC[C@]([H])(NC(=O)CNC(=O)CNC(=O)CNC1=O)C(=O)N[C@@]([H])(CCCN(O4)C(C)=[O+]5)C(=O)N2)C(C)=[O+]6)[O+]=C3C chebi:5019 GGUNGDGGXMHBMJ-OCIDDWSYSA-N MNXM2827 fluorene C13H10 0 166.2185 InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 C1c2ccccc2-c2ccccc12 chebi:28266 NIHNNTQXNPWCJQ-UHFFFAOYSA-N MNXM2828 guanidine CH6N3 1 60.0779 InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1 NC(N)=[NH2+] chebi:30087 ZRALSGWEFCBTJO-UHFFFAOYSA-O MNXM2829 High-affinity glutamate transporter ligands NA NA NA reactome:427997 NA MNXM2831 isopropylamine C3H10N 1 60.1177 InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3/p+1 CC(C)[NH3+] chebi:57492 JJWLVOIRVHMVIS-UHFFFAOYSA-O MNXM2832 ligands of SLC43A1 and SLC43A2 NA NA NA reactome:352101 NA MNXM2835 lupanine C15H25N2O 1 249.3713 InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/p+1/t11-,12-,13-,14+/m0/s1 [H][C@]12CN3C(=O)CCC[C@]3([H])[C@]([H])(C[NH+]3CCCC[C@@]13[H])C2 chebi:64261 JYIJIIVLEOETIQ-XDQVBPFNSA-O MNXM2837 microthecin C6H8O4 0 144.1253 InChI=1S/C6H8O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,7,9H,3-4H2 OCC1(O)OCC=CC1=O chebi:51835 FUJVJJBVXLPRQJ-UHFFFAOYSA-N MNXM2838 Mo-molybdopterin C10H10MoN5O8PS2 -2 519.26 InChI=1S/C10H14N5O6PS2.Mo.2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-4/t2-,3+,9-;;;/m1.../s1 [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)S1)[C@@H](COP([O-])([O-])=O)O2 chebi:71302 HDAJUGGARUFROU-JSUDGWJLSA-J MNXM2839 N(4)-{alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-Asn residue C62H102N4O47R2 0 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N-*)C(-*)=O chebi:60637 MNXM2840 N(tau)-methylhistamine C6H12N3 1 126.179 InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+1 Cn1cnc(CC[NH3+])c1 chebi:58600 FHQDWPCFSJMNCT-UHFFFAOYSA-O MNXM2841 N-(carboxyaminomethyl)urea C3H6N3O3 -1 132.0986 InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/p-1 NC(=O)NCNC([O-])=O chebi:57415 HEQOQFYJHRGZCD-UHFFFAOYSA-M MNXM2842 N-{alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)-[alpha-Man-(1->6)-[alpha-Man-(1->2)-alpha-Man-(1->2)]-alpha-Man-(1->3)]-beta-Man-(1->4)-beta-GlcnAc-(1->4)-beta-GlcNAc}-L-Asn residue C74H122N4O57R2 0 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N-*)C(-*)=O chebi:59092 MNXM2843 N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate C71H116N2O17P2 -2 1331.6326 InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69-,70+,71-/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O chebi:132210 CALMUTCFVFZDOC-BHUBDZAQSA-L MNXM2844 N-acetylphosphinothricin C7H12NO5P -2 221.1487 InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/p-2 CC(=O)NC(CCP(C)([O-])=O)C([O-])=O chebi:58879 VZVQOWUYAAWBCP-UHFFFAOYSA-L MNXM2845 N(6)-(dimethylallyl)adenosine 5'-diphosphate C15H20N5O10P2 -3 492.296 InChI=1S/C15H23N5O10P2/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-32(26,27)30-31(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,16,17,18)(H2,23,24,25)/p-3/t9-,11-,12-,15-/m1/s1 CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:73533 VXMXKDAHJURHEN-SDBHATRESA-K MNXM2846 N-D-ribosylpurine C10H12N4O4 0 252.2267 InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2cncnc12 chebi:18255 MRWXACSTFXYYMV-FDDDBJFASA-N MNXM2847 4-hydroxy-3-all-trans-nonaprenylbenzoate C52H77O3 -1 750.1665 InChI=1S/C52H78O3/c1-40(2)19-11-20-41(3)21-12-22-42(4)23-13-24-43(5)25-14-26-44(6)27-15-28-45(7)29-16-30-46(8)31-17-32-47(9)33-18-34-48(10)35-36-49-39-50(52(54)55)37-38-51(49)53/h19,21,23,25,27,29,31,33,35,37-39,53H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,54,55)/p-1/b41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O chebi:84502 YKKKMRBEPIZPBH-XWEAJCOCSA-M MNXM2848 nuclear Cyclin B1:Cdc2 substrates NA NA NA reactome:170150 NA MNXM2849 oleandomycin(1+) C35H62NO12 1 688.8657 InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/p+1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O chebi:57933 RZPAKFUAFGMUPI-QESOVKLGSA-O MNXM2850 oligoribonucleotide with a 5'-diphosphate NA NA NA reactome:429925 NA MNXM2851 2-oxepin-2(3H)-ylideneacetyl-CoA C29H38N7O18P3S -4 897.637 InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b17-12-/t18-,22-,23-,24+,28-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C1\CC=CC=CO1 chebi:63252 ZQZCWPBSHHYCMM-BETJHJQZSA-J MNXM2853 pentachlorophenol C6Cl5O -1 265.329 InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/p-1 [O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl chebi:58217 IZUPBVBPLAPZRR-UHFFFAOYSA-M MNXM2854 pentanoyl-CoA C26H40N7O17P3S -4 847.621 InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1 CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57389 RXUATCUKICAIOA-ZMHDXICWSA-J MNXM2855 peptidylproline (omega=180) C6H8N2O2R2 0 [*]NC(=O)[C@@H]1CCCN1C([*])=O chebi:15701 MNXM2856 phenylthioacetohydroximate C8H8NOS -1 166.221 InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)/p-1 O\N=C(/[S-])Cc1ccccc1 chebi:58176 IHTJGIKQNHDTSX-UHFFFAOYSA-M MNXM2858 Phosphatidylethanolamine (didodecanoyl, n-C12:0) C29H58N1O8P1 0 NA bigg:pe120 NA MNXM2859 Phosphatidylethanolamine (ditetradecanoyl, n-C14:0) C33H66N1O8P1 0 NA bigg:pe140 NA MNXM2860 phosphorylated nuclear Cyclin B1:Cdc2 substrates NA NA NA reactome:182620 NA MNXM2861 propane-1,3-diol C3H8O2 0 76.0944 InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 OCCCO chebi:16109 YPFDHNVEDLHUCE-UHFFFAOYSA-N MNXM2862 quinine C20H25N2O2 1 325.4242 InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13-,14-,19-,20+/m0/s1 [H][C@]1(C[C@@H]2CC[N@H+]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12 chebi:137041 LOUPRKONTZGTKE-WZBLMQSHSA-O MNXM2863 quinoline-2,8-diol C9H7NO2 0 161.1574 InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12) Oc1ccc2cccc(O)c2n1 chebi:17715 ZXZKYYHTWHJHFT-UHFFFAOYSA-N MNXM2864 S,S-dimethyl-beta-propiothetin C5H10O2S 0 134.197 InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3 C[S+](C)CCC([O-])=O chebi:16457 DFPOZTRSOAQFIK-UHFFFAOYSA-N MNXM2865 (E)-sinapyl alcohol C11H14O4 0 210.2265 InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+ COc1cc(\C=C\CO)cc(OC)c1O chebi:64557 LZFOPEXOUVTGJS-ONEGZZNKSA-N MNXM2866 solavetivone C15H22O 0 218.3346 InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3/t12-,13-,15-/m1/s1 C[C@@H]1CC(=O)C=C(C)[C@]11CC[C@H](C1)C(C)=C chebi:9192 FGCUSSRGQNHZRW-UMVBOHGHSA-N MNXM2867 sulcatone C8H14O 0 126.1962 InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3 CC(C)=CCCC(C)=O chebi:16310 UHEPJGULSIKKTP-UHFFFAOYSA-N MNXM2868 taurolithocholate C26H44NO5S -1 482.697 InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS([O-])(=O)=O chebi:17179 QBYUNVOYXHFVKC-GBURMNQMSA-M MNXM2869 Tmndnccoa C41H60N7O17P3S -4 NA bigg:tmndnccoa NA MNXM2870 trans-5-O-(4-coumaroyl)-D-quinate C16H17O8 -1 337.3019 InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/p-1/b6-3+/t11-,12-,14-,16+/m1/s1 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O chebi:57575 BMRSEYFENKXDIS-OTCYKTEZSA-M MNXM2871 9-ribosyl-trans-zeatin C15H21N5O5 0 351.3577 InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1 C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chebi:71693 GOSWTRUMMSCNCW-HNNGNKQASA-N MNXM2872 tropate C9H9O3 -1 165.1665 InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1 OCC(C([O-])=O)c1ccccc1 chebi:17000 JACRWUWPXAESPB-UHFFFAOYSA-M MNXM2873 UDP-4-dehydro-6-deoxy-alpha-D-glucose C15H20N2O16P2 -2 546.2717 InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O chebi:85329 DDWGQQADOIMFOI-JPHISPRKSA-L MNXM2874 vindoline C25H33N2O6 1 457.5388 InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24-,25-/m0/s1 [H][C@@]12N(C)c3cc(OC)ccc3[C@]11CC[NH+]3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]13[H] chebi:57753 CXBGOBGJHGGWIE-IYJDUVQVSA-O MNXM2876 zymosterone C27H42O 0 382.6218 InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-20,23-24H,6,8-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@]1([H])CC3)[C@H](C)CCC=C(C)C chebi:52386 AUNLIRXIJAVBNM-ZSBATXSLSA-N MNXM2877 (+)-2-epi-prezizaene C15H24 0 204.3511 InChI=1S/C15H24/c1-10-5-6-13-14(3,4)11(2)12-7-8-15(10,13)9-12/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12-,13-,15+/m1/s1 [H][C@@]12CC[C@]3(C1)[C@H](C)CC[C@]3([H])C(C)(C)C2=C chebi:62762 RFSYBMDOYOBTCL-OPQSFPLASA-N MNXM2878 beta-D-glucopyranosyl cis-(+)-abscisate C21H30O9 0 426.4575 InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19+,21-/m1/s1 C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:22151 HLVPIMVSSMJFPS-VTEUUMMASA-N MNXM2879 (+)-beta-caryophyllene C15H24 0 204.3511 InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1 [H][C@@]12CC(C)(C)[C@@]1([H])CC\C(C)=C\CCC2=C chebi:63190 NPNUFJAVOOONJE-IOMPXFEGSA-N MNXM2880 (2R,5R)-isopulegone C10H16O 0 152.2334 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 C[C@@H]1CC[C@H](C(C)=C)C(=O)C1 chebi:37047 RMIANEGNSBUGDJ-RKDXNWHRSA-N MNXM2881 (-)-ephedrinium C10H16NO 1 166.2396 InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1 C[NH2+][C@@H](C)[C@H](O)c1ccccc1 chebi:57295 KWGRBVOPPLSCSI-WPRPVWTQSA-O MNXM2882 Trifolirhizin C22H22O10 0 446.4041 InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1 [H][C@@]12COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@]1([H])Oc1cc3OCOc3cc21 chebi:9714 VGSYCWGXBYZLLE-QEEQPWONSA-N MNXM2883 (-)-Medicocarpin C22H24O9 0 432.4206 InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1 [H][C@@]12COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@]1([H])Oc1cc(OC)ccc21 chebi:80390 PVEMGMOWXQUWRD-NJAOXFEXSA-N MNXM2884 (1R,2R,4S)-limonene-1,2-diol C10H18O2 0 170.2487 InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1 CC(=C)[C@H]1CC[C@@](C)(O)[C@H](O)C1 chebi:50244 WKZWTZTZWGWEGE-IVZWLZJFSA-N MNXM2885 (1S,2R)-Naphthalene 1,2-oxide C10H8O 0 144.1699 InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m1/s1 O1[C@@H]2C=Cc3ccccc3[C@H]12 chebi:34001 XQIJIALOJPIKGX-ZJUUUORDSA-N MNXM2887 (2S)-2-hydroxy-3-oxobutyl phosphate C4H7O6P -2 182.0696 InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2/t4-/m0/s1 CC(=O)[C@@H](O)COP([O-])([O-])=O chebi:58830 OKYHYXLCTGGOLM-BYPYZUCNSA-L MNXM2888 (2S)-2-phospholactate C3H4O6P -3 167.0357 InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m0/s1 C[C@H](OP([O-])([O-])=O)C([O-])=O chebi:59906 CSZRNWHGZPKNKY-REOHCLBHSA-K MNXM2889 pinocembrin C15H12O4 0 256.2534 InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1 Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1 chebi:28157 URFCJEUYXNAHFI-ZDUSSCGKSA-N MNXM2890 (3R,6S)-6-hydroxy-3,7-dimethyloctanoate C10H19O3 -1 187.2566 InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1/t8-,9+/m1/s1 CC(C)[C@@H](O)CC[C@@H](C)CC([O-])=O chebi:64221 IQBGVZDRJBTLDN-BDAKNGLRSA-M MNXM2891 (3S,6R)-6-hydroxy-3-isopropenylheptanoate C10H17O3 -1 185.2407 InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9+/m1/s1 C[C@@H](O)CC[C@@H](CC([O-])=O)C(C)=C chebi:64226 NQYDFAGFKCSWGI-BDAKNGLRSA-M MNXM2892 (4R)-limonene 1beta,2beta-epoxide C10H16O 0 152.2334 InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 [H][C@]12C[C@@]([H])(CC[C@@]1(C)O2)C(C)=C chebi:35669 CCEFMUBVSUDRLG-KXUCPTDWSA-N MNXM2893 (4R,7S)-7-isopropyl-4-methyloxepan-2-one C10H18O2 0 170.2487 InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 CC(C)[C@@H]1CC[C@@H](C)CC(=O)O1 chebi:50250 GGAXPLCKKANQED-BDAKNGLRSA-N MNXM2894 (S)-5-amino-3-oxo-hexanoate C6H11NO3 0 145.1564 InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1 C[C@H]([NH3+])CC(=O)CC([O-])=O chebi:58523 FAASBXNEOGMQHS-BYPYZUCNSA-N MNXM2895 (6E)-8-hydroxygeranial C10H16O2 0 168.2328 InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-7,12H,3-4,8H2,1-2H3/b9-6+,10-5+ C\C(CO)=C/CC\C(C)=C\C=O chebi:64238 WTWGQWLNUNSMGM-TXFIJWAUSA-N MNXM2896 (6E)-8-oxogeraniol C10H16O2 0 168.2328 InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,8,11H,3-4,7H2,1-2H3/b9-6+,10-5+ C\C(CC\C=C(/C)C=O)=C/CO chebi:64236 FRKZCCBKUZTFCA-TXFIJWAUSA-N MNXM2897 (6S)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide phosphate C21H28N7O18P3 -4 759.4066 InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 NC(=O)C1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]2O)[C@@H](O)CC1 chebi:64076 SZKXTJUOKARGIY-VPHRTNKSSA-J MNXM2899 (R)-2-benzylsuccinyl-CoA C32H41N7O19P3S -5 952.692 InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t19-,20-,24-,25-,26+,30-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC([O-])=O)Cc1ccccc1 chebi:57253 KIRGTNPWUTXDFF-PDQACDDGSA-I MNXM2900 (Z)-24-ethylidenelophenol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C chebi:33203 LPZCCMIISIBREI-JXMPMKKESA-N MNXM2901 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose C41H32O26 0 940.6772 InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1 Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 chebi:18082 QJYNZEYHSMRWBK-NIKIMHBISA-N MNXM2902 1,2-Diacyl-sn-glycerol ditetradecanoyl C31H60O5 0 512 NA seed:cpd15307 MNXM2903 1,2-diacyl-sn-glycerol 3-diphosphate C5H5O11P2R2 -3 [O-]P([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O chebi:59996 MNXM2905 1-4-alpha-D-Glucan NA seed:cpd21754 MNXM2906 10-hydroxy-alpha-humulene C15H24O 0 220.3505 InChI=1S/C15H24O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ C\C1=C/CC(C)(C)\C=C\C(O)\C(C)=C\CC1 chebi:63893 NLCQRJBYGGWZRQ-SKTNYSRSSA-N MNXM2907 5a,11a-dehydrotetracycline C22H22N2O8 0 442.4187 InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1 [H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C chebi:57522 DUAVZCXHIINBQU-ILGMQVKHSA-N MNXM2908 C-13(2)-carboxypyropheophorbide a C34H32N4O5 -2 576.6428 InChI=1S/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35,38H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/p-2/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1 CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C([O-])=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C chebi:58743 HSGTVFFMFUJNOZ-NFFVJZDFSA-L MNXM2909 1D-4-O-methyl-myo-inositol C7H14O6 0 194.1825 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m0/s1 CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O chebi:18266 DSCFFEYYQKSRSV-GESKJZQWSA-N MNXM2910 1D-myo-inositol 1,2-cyclic phosphate C6H10O8P -1 241.1131 InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/p-1/t1-,2-,3+,4+,5-,6+/m0/s1 O[C@H]1[C@H]2OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O chebi:58484 SXHMVNXROAUURW-FTYOSCRSSA-M MNXM2911 2'-deoxyribonucleoside triphosphate chebi:16516 MNXM2912 2,3-epoxyphylloquinone C31H46O3 0 466.6951 InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-,30?,31?/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC12OC1(C)C(=O)c1ccccc1C2=O chebi:15759 KUTXFBIHPWIDJQ-HBDFACPTSA-N MNXM2913 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose C10H18N2O5 0 246.2603 InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8+,9-,10-/m0/s1 C[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O chebi:63283 NRXWTRNYICXMBF-SGZWNVLDSA-N MNXM2914 2,4-diamino-6-nitrotoluene C7H9N3O2 0 167.1653 InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 Cc1c(N)cc(N)cc1[N+]([O-])=O chebi:19342 DFZSBQYOXAUYCB-UHFFFAOYSA-N MNXM2915 2,5-dichlorohydroquinone C6H4Cl2O2 0 179.001 InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H Oc1cc(Cl)c(O)cc1Cl chebi:27545 AYNPIRVEWMUJDE-UHFFFAOYSA-N MNXM2916 2,6-dihydroxypseudooxynicotine C10H15N2O3 1 211.2372 InChI=1S/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)/p+1 C[NH2+]CCCC(=O)c1ccc(O)nc1O chebi:66944 JJJLAXLRPLCXNT-UHFFFAOYSA-O MNXM2917 2,6-dimethylaniline C8H11N 0 121.1796 InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 Cc1cccc(C)c1N chebi:28738 UFFBMTHBGFGIHF-UHFFFAOYSA-N MNXM2918 (2R,3S)-2,7-dihydroxy-4'-methoxyisoflavanone C16H14O5 0 286.2794 InChI=1S/C16H14O5/c1-20-11-5-2-9(3-6-11)14-15(18)12-7-4-10(17)8-13(12)21-16(14)19/h2-8,14,16-17,19H,1H3/t14-,16-/m1/s1 COc1ccc(cc1)[C@H]1[C@H](O)Oc2cc(O)ccc2C1=O chebi:85906 PKQQPELXMZRYJY-GDBMZVCRSA-N MNXM2919 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA C29H38N7O18P3S -4 897.637 InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t16-,17?,21-,22-,23+,27-,29?/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12OC1C=CC=C2 chebi:63458 ZTMHVINYLDVBNO-FOGVYBFTSA-J MNXM2921 2-acylglycerophosphocholine C9H19NO7PR 0 C[N+](C)(C)CCOP([O-])(=O)OCC(CO)OC([*])=O chebi:11502 MNXM2922 2-amino-4-hydroxypteridine C6H5N5O 0 163.1368 InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) Nc1nc(O)c2nccnc2n1 chebi:18265 HNXQXTQTPAJEJL-UHFFFAOYSA-N MNXM2923 2-dehydro-3-deoxy-D-glucarate C6H6O7 -2 190.1087 InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4-/m0/s1 O[C@@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O chebi:58098 QUURPCHWPQNNGL-OKKQSCSOSA-L MNXM2924 2-dehydro-D-glucose C6H10O6 0 178.14 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6?/m1/s1 OC[C@H]1OC(O)C(=O)[C@@H](O)[C@@H]1O chebi:16609 FYWIDDXZIOQEQU-SVXWRWBYSA-N MNXM2925 2-deoxy-D-glucose C6H12O5 0 164.1565 InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1 OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O chebi:84755 PMMURAAUARKVCB-CERMHHMHSA-N MNXM2926 2-hydroxy-17beta-estradiol C18H24O3 0 288.3814 InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3cc(O)c(O)cc3CC[C@@]21[H] chebi:28744 DILDHNKDVHLEQB-XSSYPUMDSA-N MNXM2927 2-hydroxy-5-methyl-cis,cis-muconic semialdehyde C7H7O4 -1 155.1286 InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1/b5-2-,6-3+ [H]C(=O)C(\C)=C/C=C(/O)C([O-])=O chebi:28027 ADNFTGVUUFRKSK-JGDUWUCISA-M MNXM2928 2-hydroxycarbonyl compound C2H3O2R 0 OCC([*])=O chebi:52501 MNXM2929 2-oxaloglutaric acid C7H5O7 -3 201.112 InChI=1S/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3 [O-]C(=O)CCC(C([O-])=O)C(=O)C([O-])=O chebi:7814 PYOHERBGXSPHQI-UHFFFAOYSA-K MNXM2930 2-Oxosuberate C8H10O5 -2 186.1631 InChI=1S/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-5H2,(H,10,11)(H,12,13)/p-2 [O-]C(=O)CCCCCC(=O)C([O-])=O chebi:80587 HAGOOZVJLSSXGZ-UHFFFAOYSA-L MNXM2931 3,4-dihydroxyphenylethyleneglycol C8H10O4 0 170.1626 InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2 OCC(O)c1ccc(O)c(O)c1 chebi:1387 MTVWFVDWRVYDOR-UHFFFAOYSA-N MNXM2932 3,5-dibromo-4-oxidobenzoate(2-) C7H2Br2O3 -2 293.898 InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-2 [O-]C(=O)c1cc(Br)c([O-])c(Br)c1 chebi:57274 PHWAJJWKNLWZGJ-UHFFFAOYSA-L MNXM2933 3,5-dibromo-4-oxidobenzonitrile(1-) C7H2Br2NO -1 275.905 InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H/p-1 [O-]c1c(Br)cc(cc1Br)C#N chebi:58046 UPMXNNIRAGDFEH-UHFFFAOYSA-M MNXM2934 3-chlorocatechol C6H5ClO2 0 144.556 InChI=1S/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H Oc1cccc(Cl)c1O chebi:27715 GQKDZDYQXPOXEM-UHFFFAOYSA-N MNXM2936 3-indoleglycolaldehyde C10H9NO2 0 175.184 InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H [H]C(=O)C(O)c1c[nH]c2ccccc12 chebi:15976 XKZDNWMDLGQXML-UHFFFAOYSA-N MNXM2937 3-ketosucrose C12H20O11 0 340.2806 InChI=1S/C12H20O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-7,9-11,13-17,19-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11-,12+/m1/s1 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@@H](O)[C@@H]1O chebi:17429 CUKZGOBWGGOLIQ-QRDRGOPVSA-N MNXM2938 3-methoxy-4',5-dihydroxy-trans-stilbene C15H14O3 0 242.2699 InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+ COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1 chebi:63672 KUWZXOMQXYWKBS-NSCUHMNNSA-N MNXM2939 3-oxo-5,6-dehydrosuberyl-CoA semialdehyde C29H40N7O19P3S -4 915.652 InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/b4-3+/t18-,22-,23-,24+,28-/m1/s1 [H]C(=O)CC([H])=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:63257 XYGQIZWAZKPGNV-DCJDOUKZSA-J MNXM2941 3-oxopimeloyl-CoA C28H39N7O20P3S -5 918.633 InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t16-,21-,22-,23+,27-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC([O-])=O chebi:57350 KJXFOFKTZDJLMQ-UYRKPTJQSA-I MNXM2943 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal C7H4O6 -2 184.1042 InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)/p-2 OC1OC(=CC(=C1)C([O-])=O)C([O-])=O chebi:61985 MLOJGZHQNWCBAC-UHFFFAOYSA-L MNXM2944 (E)-4-coumaryl alcohol C9H10O2 0 150.1745 InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+ OC\C=C\c1ccc(O)cc1 chebi:64555 PTNLHDGQWUGONS-OWOJBTEDSA-N MNXM2945 4-hydroxycyclophosphamide C7H15Cl2N2O3P 0 277.085 InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13) OC1CCOP(=O)(N1)N(CCCl)CCCl chebi:1864 RANONBLIHMVXAJ-UHFFFAOYSA-N MNXM2946 4-isopropenyl-7-methyloxepan-2-one C10H16O2 0 168.2328 InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3 CC1CCC(CC(=O)O1)C(C)=C chebi:50238 DNWZWUWUDAGNJB-UHFFFAOYSA-N MNXM2947 5,6-dihydroxyindole-2-carboxylate C9H6NO4 -1 192.1488 InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/p-1 Oc1cc2cc([nH]c2cc1O)C([O-])=O chebi:16875 YFTGOBNOJKXZJC-UHFFFAOYSA-M MNXM2948 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylate C10H5NO7 -2 251.1503 InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/p-2/b2-1+ [H]C(=CC(=O)C([O-])=O)c1c(O)cc(nc1O)C([O-])=O chebi:57859 ATWKTZAAIUROID-OWOJBTEDSA-L MNXM2949 5-hydroxymethyldeoxycytidylate C10H14N3O8P -2 335.2083 InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/p-2/t6-,7+,8+/m0/s1 Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 chebi:57962 BTIWPBKNTZFNRI-XLPZGREQSA-L MNXM2950 5-methylbarbituride C5H5N2O3 -1 141.1053 InChI=1S/C5H5N2O3/c1-2-3(8)6-5(10)7-4(2)9/h1H3,(H2,6,7,8,9,10)/q-1 C[c-]1c(=O)[nH]c(=O)[nH]c1=O chebi:58571 UBBZMONZPQRPMD-UHFFFAOYSA-N MNXM2952 6,7-dihydropteridine C6H6N4 0 134.1386 InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2 C1CN=c2ncncc2=N1 chebi:30156 KVDQMARGGBLIJM-UHFFFAOYSA-N MNXM2953 N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-beta-D-mannosyl group C20H34NO15R 0 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@@H](-*)[C@@H](O)[C@@H](O)[C@@H]1O chebi:17182 MNXM2954 2-exo-hydroxy-1,8-cineole C10H18O2 0 170.2487 InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1 CC1(C)O[C@]2(C)CC[C@H]1C[C@@H]2O chebi:16271 YVCUGZBVCHODNB-OYNCUSHFSA-N MNXM2955 6-hydroxyprotopine C20H19NO6 0 369.368 InChI=1S/C20H19NO6/c1-21-8-14-11(2-3-16-20(14)27-10-24-16)4-15(22)13-7-18-17(25-9-26-18)5-12(13)6-19(21)23/h2-3,5,7,19,23H,4,6,8-10H2,1H3 CN1Cc2c3OCOc3ccc2CC(=O)c2cc3OCOc3cc2CC1O chebi:17104 QRZCXUNTBXMAPR-UHFFFAOYSA-N MNXM2956 (7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoate C18H31O4 -1 311.4369 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/p-1/b7-6-,13-10-/t16-,17-/m0/s1 CCCCC\C=C/C\C=C/[C@H](O)[C@@H](O)CCCCCC([O-])=O chebi:57468 NMONGVDUESEHOK-MPOZZNMKSA-M MNXM2957 7,7',9,9'-tetra-cis-lycopene C40H56 0 536.8726 InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- CC(C)=CCC\C(C)=C\C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C\C=C(/C)CCC=C(C)C chebi:62466 OAIJSZIZWZSQBC-BYUNHUQQSA-N MNXM2958 (7S)-O-acetylsalutaridinol C21H26NO5 1 372.4343 InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17+,21+/m1/s1 COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O chebi:57672 DNOMLUPMYHAJIY-KUDFPVQQSA-O MNXM2959 9beta-pimara-7,15-dien-19-al C20H30O 0 286.4516 InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1 [H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C=O)C=C chebi:63658 NLLZQKHFTCHPED-USYVTKNRSA-N MNXM2960 9beta-pimara-7,15-dien-19-oate C20H29O2 -1 301.4436 InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16-,18-,19-,20+/m1/s1 [H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C([O-])=O)C=C chebi:63659 MXYATHGRPJZBNA-BDUQCRIQSA-M MNXM2961 9beta-pimara-7,15-dien-19-ol C20H32O 0 288.4675 InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1 [H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@@](C)(CO)CCC[C@]21C)C=C chebi:63656 DUEINKIQNGZKPL-USYVTKNRSA-N MNXM2963 a monoacylglycerol C3H5O3R3 0 [*]OCC(CO[*])O[*] chebi:17408 MNXM2964 Activated methyl group NA seed:cpd13342 MNXM2966 ajmalinium C20H27N2O2 1 327.44 InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1 [H][C@@]12N(C)c3ccccc3[C@]11C[C@H]3C([C@H]1O)[C@H]1C[C@]2([H])[NH+]3[C@H](O)[C@H]1CC chebi:58567 CJDRUOGAGYHKKD-HEFSZTOGSA-O MNXM2967 L-rhamnose C6H12O5 0 164.1565 InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1 C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O chebi:16055 PNNNRSAQSRJVSB-BXKVDMCESA-N MNXM2968 Aldophosphamide C7H15Cl2N2O3P 0 277.085 InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h6H,1-5,7H2,(H2,10,13) NP(=O)(OCCC=O)N(CCCl)CCCl chebi:2560 QMGUSPDJTPDFSF-UHFFFAOYSA-N MNXM2970 alpha-D-hexose 1-phosphate chebi:16326 MNXM2971 alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-di-trans,octa-cis-undecaprenol C73H120O22P2 -2 1411.6693 InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O chebi:61252 USQFNTGHPUIHAS-KQIVHAJBSA-L MNXM2972 alpha-pinene oxide C10H16O 0 152.2334 InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3 CC12OC1CC1CC2C1(C)C chebi:29060 NQFUSWIGRKFAHK-UHFFFAOYSA-N MNXM2973 androst-5-en-3beta,17beta-diol C19H30O2 0 290.4403 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C chebi:2710 QADHLRWLCPCEKT-LOVVWNRFSA-N MNXM2975 anthocyanidin C151OR1 1 [*]c1c([*])c([*])c(c([*])c1[*])-c1[o+]c2c([*])c([*])c([*])c([*])c2c([*])c1[*] chebi:16366 MNXM2976 eicosanoate C20H39O2 -1 311.523 InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1 CCCCCCCCCCCCCCCCCCCC([O-])=O chebi:32360 VKOBVWXKNCXXDE-UHFFFAOYSA-M MNXM2977 beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11')-N-acylsphing-4-enine C45H79N2O23R 0 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O chebi:27938 MNXM2978 beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc C26H45NO21 0 707.6296 InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1 CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chebi:30248 AXQLFFDZXPOFPO-FSGZUBPKSA-N MNXM2979 beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp C20H34NO19S -1 624.545 InChI=1S/C20H35NO19S/c1-5(24)21-9-12(27)16(39-20-14(29)13(28)10(25)6(2-22)37-20)8(4-35-41(32,33)34)38-19(9)40-17-11(26)7(3-23)36-18(31)15(17)30/h6-20,22-23,25-31H,2-4H2,1H3,(H,21,24)(H,32,33,34)/p-1/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19+,20+/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](COS([O-])(=O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O chebi:63853 VFAZNUKPHBTWMU-DYAHILLTSA-M MNXM2980 beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-di-trans,octa-cis-undecaprenol C79H127O28P2 -3 1586.786 InChI=1S/C79H130O28P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(47-82)101-78)102-77-70(91)72(63(84)60(46-81)99-77)103-79-74(65(86)62(83)59(45-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h23,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/p-3/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O chebi:61227 BZESDHPZHQIIGZ-LNZPCPEVSA-K MNXM2981 Biocyt C16H28N4O4S 0 NA bigg:biocyt NA MNXM2982 Biogenic amines transported by VMAT1/2 NA NA NA reactome:444152 NA MNXM2984 carbonyl sulfide COS 0 60.075 InChI=1S/COS/c2-1-3 O=C=S chebi:16573 JJWKPURADFRFRB-UHFFFAOYSA-N MNXM2986 Ceramide 1 Sphinganinen C240 C42H85NO3 0 NA bigg:cer1_24 NA MNXM2987 Ceramide 1 Sphinganinen C260 C44H89NO3 0 NA bigg:cer1_26 NA MNXM2988 Ceramide 2 Phytosphingosinen C240 C42H85NO4 0 NA bigg:cer2_24 NA MNXM2989 Ceramide 2 Phytosphingosinen C260 C44H89NO4 0 NA bigg:cer2_26 NA MNXM2990 cholest-5-en-3-one C27H44O 0 384.6377 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:63906 GGCLNOIGPMGLDB-GYKMGIIDSA-N MNXM2991 Cinchoninone C19H21N2O 1 293.3823 InChI=1S/C19H20N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18H,1,8,10-12H2/p+1/t13-,14?,18+/m0/s1 [H][C@@]1(CC2CC[NH+]1C[C@@H]2C=C)C(=O)c1ccnc2ccccc12 chebi:80686 AEFOLTVWSRMXMW-IXRXBBNISA-O MNXM2992 cis,trans-4-hydroxymuconic semialdehyde(1-) C6H5O4 -1 141.102 InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1-,5-3+ O\C(\C=C/C([O-])=O)=C\C=O chebi:58434 NJOJKLHNRGFVOS-REDYYMJGSA-M MNXM2993 cis-1,2-dithiane-4,5-diol C4H8O2S2 0 152.235 InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4+ O[C@H]1CSSC[C@H]1O chebi:28059 YPGMOWHXEQDBBV-ZXZARUISSA-N MNXM2994 CMP, TMP. UMP NA NA NA reactome:500316 NA MNXM2997 coniferyl acetate C12H14O4 0 222.2372 InChI=1S/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3/b4-3+ COc1cc(\C=C\COC(C)=O)ccc1O chebi:47905 XLZFUNZRKIQHOL-ONEGZZNKSA-N MNXM2999 coprogen unloaded (no Fe(III)) C35H56N6O13 0 768 NA seed:cpd15438 MNXM3000 cyanohydrin C2HNOR2 0 OC([*])([*])C#N chebi:23437 MNXM3001 cycloeucalenol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1 [H][C@@]12CC[C@]3([H])[C@@]4(C[C@]14CC[C@H](O)[C@H]2C)CC[C@]1(C)[C@H](CC[C@@]31C)[C@H](C)CCC(=C)C(C)C chebi:16653 HUNLTIZKNQDZEI-PGFZVWMDSA-N MNXM3002 cyclohexanol C6H12O 0 100.1589 InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 OC1CCCCC1 chebi:18099 HPXRVTGHNJAIIH-UHFFFAOYSA-N MNXM3004 cytidine, thymidine, uridine NA NA NA reactome:500318 NA MNXM3005 D-galactono-1,4-lactone C6H10O6 0 178.14 InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1 [H][C@]1(OC(=O)[C@H](O)[C@H]1O)[C@H](O)CO chebi:15895 SXZYCXMUPBBULW-AIHAYLRMSA-N MNXM3008 D-octopine C9H18N4O4 0 246.2636 InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1 C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O chebi:57520 IMXSCCDUAFEIOE-RITPCOANSA-N MNXM3009 D-pinitol C7H14O6 0 194.1825 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1 CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O chebi:28548 DSCFFEYYQKSRSV-KLJZZCKASA-N MNXM3012 dhurrin C14H17NO7 0 311.2873 InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1 OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:27826 NVLTYOJHPBMILU-YOVYLDAJSA-N MNXM3013 dihydrophloroglucinol C6H7O3 -1 127.1185 InChI=1S/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2/p-1 OC1CC([O-])=CC(=O)C1 chebi:77638 JUOPGIRJUCFNBD-UHFFFAOYSA-M MNXM3014 dTDP-3-dehydro-6-deoxy-alpha-D-galactose C16H22N2O15P2 -2 544.2989 InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11+,13-,15-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@H]1O chebi:63303 GTUIYEAZCHHLMA-FFPQXXRNSA-L MNXM3015 dTDP-4-acetamido-4,6-dideoxy-D-galactose C18H27N3O15P2 -2 587.3667 InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t8-,10+,11-,12-,13+,14+,15-,17?/m1/s1 C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O chebi:61562 YHXQWYBLXUELDA-ZCVKINLTSA-L MNXM3017 electrophilic substrate NA NA NA reactome:176065 NA MNXM3018 electrophilic substrate:SG NA NA NA reactome:176048 NA MNXM3026 geissoschizine C21H24N2O3 0 352.4269 InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16-17,19,22H,8-11H2,1-2H3/b13-3-/t16-,17?,19-/m0/s1 [H][C@@]12C[C@H](C(C=O)C(=O)OC)\C(CN1CCc1c2[nH]c2ccccc12)=C/C chebi:17037 AUOFTPXWUVYOOQ-VJBMQPMPSA-N MNXM3027 gibberellin A24 C20H24O5 -2 344.4027 InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@@]1([H])[C@]2(CCC[C@@]1(C)C([O-])=O)C=O chebi:32906 QQRSSHFHXYSOMF-CXXOJBQZSA-L MNXM3029 Glycoprotein with fucosyl alpha-1,6-GlcNAc NA NA NA reactome:1028779 NA MNXM3030 heptadecane C17H36 0 240.4677 InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3 CCCCCCCCCCCCCCCCC chebi:16148 NDJKXXJCMXVBJW-UHFFFAOYSA-N MNXM3032 hexoses transported by GLUT7/11 NA NA NA reactome:428802 NA MNXM3033 HPr NA seed:cpd16155 MNXM3034 phosphonoacetate C2H3O5P -2 138.0171 InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-2 OP([O-])(=O)CC([O-])=O chebi:57488 XUYJLQHKOGNDPB-UHFFFAOYSA-L MNXM3035 hypochlorous acid ClHO 0 52.46 InChI=1S/ClHO/c1-2/h2H OCl chebi:24757 QWPPOHNGKGFGJK-UHFFFAOYSA-N MNXM3036 angiotensin II C50H71N13O12 0 1046.1786 InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C([O-])=O chebi:58506 CZGUSIXMZVURDU-JZXHSEFVSA-N MNXM3037 isopyridoxal C8H9NO3 0 167.162 InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3 Cc1ncc(C=O)c(CO)c1O chebi:17889 GNKXHPULSPWUAK-UHFFFAOYSA-N MNXM3038 L-glycol C2H5O2R 0 OC[C@H](O)[*] chebi:27636 MNXM3040 L-rhamnofuranose C6H12O5 0 164.1565 InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6?/m0/s1 [H][C@]1(OC(O)[C@H](O)[C@@H]1O)[C@H](C)O chebi:16935 AFNUZVCFKQUDBJ-ZZWDRFIYSA-N MNXM3041 lactate C3H5O3 -1 89.0705 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 CC(O)C([O-])=O chebi:24996 JVTAAEKCZFNVCJ-UHFFFAOYSA-M MNXM3043 ligands of SLC16A10 NA NA NA reactome:352139 NA MNXM3045 ligands of SLC28A2 NA NA NA reactome:179740 NA MNXM3046 ligands of SLC36A1 NA NA NA reactome:375400 NA MNXM3048 ligands of SLC36A2 NA NA NA reactome:375409 NA MNXM3050 luteolin 7-O-beta-D-glucoside C21H19O11 -1 447.3695 InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/p-1/t16-,18-,19+,20-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:77791 PEFNSGRTCBGNAN-QNDFHXLGSA-M MNXM3051 MCT substrates NA NA NA reactome:433683 NA MNXM3054 adenylyl-molybdopterin C20H23N10O12P2S2 -3 721.536 InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)/p-3/t5-,6-,7+,10-,11-,18-,19-/m1/s1 [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)O2 chebi:62727 XJXFAXLUOKQPAQ-YPRLVJTJSA-K MNXM3055 N(alpha)-methyl-L-tryptophan C12H14N2O2 0 218.2518 InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O chebi:57283 CZCIKBSVHDNIDH-NSHDSACASA-N MNXM3056 N,N-dihydroxy-L-isoleucine C6H12NO4 -1 162.1643 InChI=1S/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1 CC[C@H](C)[C@H](N(O)O)C([O-])=O chebi:61133 SCCQCCCXSLYFHJ-WHFBIAKZSA-M MNXM3057 N,N-dihydroxy-L-valine C5H10NO4 -1 148.1377 InChI=1S/C5H11NO4/c1-3(2)4(5(7)8)6(9)10/h3-4,9-10H,1-2H3,(H,7,8)/p-1/t4-/m0/s1 CC(C)[C@H](N(O)O)C([O-])=O chebi:61142 VWRMUTKBDQWLAX-BYPYZUCNSA-M MNXM3058 N-(aminomethyl)urea C2H8N3O 1 90.1039 InChI=1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/p+1 NC(=O)NC[NH3+] chebi:57431 CKLDBLDTILPFHV-UHFFFAOYSA-O MNXM3059 N-[(R)-pantothenoyl]-L-cysteinate C12H21N2O6S -1 321.37 InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-1/t7-,9-/m0/s1 CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O chebi:58480 QSYCTARXWYLMOF-CBAPKCEASA-M MNXM3060 N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramic acid C19H29N2O12 -1 477 NA seed:cpd15396 MNXM3061 N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol C63H103NO12P2 -2 1128.44 InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63?/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O chebi:16511 NEVJGTXBHJNFAZ-PSDVTIBRSA-L MNXM3062 N-acetyl-L-2-aminoadipic acid C8H11NO5 -2 201.1777 InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-2/t6-/m0/s1 CC(=O)N[C@@H](CCCC([O-])=O)C([O-])=O chebi:31885 FTTGAAZKBNZDCZ-LURJTMIESA-L MNXM3063 N-acetylneuraminic acids chebi:21622 MNXM3064 an N-acyl-D-mannosamine 6-phosphate C7H11NO9PR -2 O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](NC([*])=O)C=O chebi:57666 MNXM3065 N-benzylformamide C8H9NO 0 135.1632 InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10) [H]C(=O)NCc1ccccc1 chebi:41117 IIBOGKHTXBPGEI-UHFFFAOYSA-N MNXM3066 3'-N-debenzoyl-2'-deoxytaxol C40H48NO12 1 734.8081 InChI=1S/C40H47NO12/c1-21-27(51-30(45)17-26(41)24-13-9-7-10-14-24)19-40(48)35(52-36(47)25-15-11-8-12-16-25)33-38(6,28(44)18-29-39(33,20-49-29)53-23(3)43)34(46)32(50-22(2)42)31(21)37(40,4)5/h7-16,26-29,32-33,35,44,48H,17-20,41H2,1-6H3/p+1/t26-,27+,28+,29-,32-,33?,35+,38-,39+,40-/m1/s1 CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C[C@@H]([NH3+])c1ccccc1 chebi:79186 YNAFMBLTFSPCAE-ZPROQBANSA-O MNXM3067 3'-N-debenzoyltaxol C40H48NO13 1 750.8075 InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/p+1/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1 [H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H]([NH3+])c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C chebi:63863 DLACRDONFBNRSP-KWIOUIIFSA-O MNXM3068 N-hydroxy-L-isoleucine C6H12NO3 -1 146.1649 InChI=1S/C6H13NO3/c1-3-4(2)5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1 CC[C@H](C)[C@H](NO)C([O-])=O chebi:61131 YEGAKLYOVHUQIJ-WHFBIAKZSA-M MNXM3069 N-hydroxy-L-valine C5H10NO3 -1 132.1383 InChI=1S/C5H11NO3/c1-3(2)4(6-9)5(7)8/h3-4,6,9H,1-2H3,(H,7,8)/p-1/t4-/m0/s1 CC(C)[C@H](NO)C([O-])=O chebi:61140 PXEKBQAJOBYINU-BYPYZUCNSA-M MNXM3070 N-methylanthraniloyl-CoA C29H39N8O17P3S -4 896.652 InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-4/t18-,21-,22-,23+,27-/m1/s1 CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:58630 DYCZFHXLKCLDQL-SXQYHYLKSA-J MNXM3071 norajmaline C19H25N2O2 1 313.4135 InChI=1S/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/p+1/t9-,10-,13-,14?,15+,16-,17+,18+,19+/m0/s1 [H][C@]12[C@@H](O)[C@@]34CC1[NH+]1[C@H](O)[C@@H](CC)[C@@H]2C[C@@]1([H])[C@]3([H])Nc1ccccc41 chebi:77618 HIOAYNMZFIHQNS-LKISAEQGSA-O MNXM3072 O-acyltropine C9H14NO2R 0 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC([*])=O chebi:52656 MNXM3073 O-Phosphoseryl-tRNA(Cys) C18H28NO21P3R3 -3 [NH3+][C@@H](COP([O-])([O-])=O)C(=O)O[C@H]1[C@@H](O)[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@H]([*])O[C@@H]1CO chebi:80866 MNXM3074 O-propanoylcarnitine C10H19NO4 0 217.2622 InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3 CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C chebi:28867 UFAHZIUFPNSHSL-UHFFFAOYSA-N MNXM3075 Octadecanoyl-ACP (n-C18:0ACP) C402H637O143N96P1S3 -1 NA bigg:ocdcaACP NA MNXM3076 ononin C22H22O9 0 430.4047 InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O chebi:7775 MGJLSBDCWOSMHL-MIUGBVLSSA-N MNXM3079 PGT substrates NA NA NA reactome:879566 NA MNXM3080 phenanthrene-3,4-diol C14H10O2 0 210.228 InChI=1S/C14H10O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,15-16H Oc1ccc2ccc3ccccc3c2c1O chebi:16760 RLZZZVKAURTHCP-UHFFFAOYSA-N MNXM3084 pre-microRNA with 3' overhang NA NA NA reactome:203866 NA MNXM3085 propan-2-ol C3H8O 0 60.095 InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 CC(C)O chebi:17824 KFZMGEQAYNKOFK-UHFFFAOYSA-N MNXM3086 prosolanapyrone III C18H22O4 0 302.3649 InChI=1S/C18H22O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-14H,7-10H2,1-2H3/b4-3+,6-5+,12-11+ [H]C(=O)c1c(OC)cc(\C=C\CCCC\C=C\C=C\C)oc1=O chebi:63164 KINNIEOBQSTCFI-JHHIBIJLSA-N MNXM3087 pseudaminate C13H21N2O8 -1 333.315 InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-1/t5-,8-,9-,10-,11-,13-/m0/s1 [H][C@]1(O[C@@](O)(C[C@H](O)[C@@H]1NC(C)=O)C([O-])=O)[C@@H](NC(C)=O)[C@H](C)O chebi:63282 ZJOSXOOPEBJBMC-LJRWBPDUSA-M MNXM3088 puromycin C22H30N7O5 1 472.517 InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/p+1/t14-,15+,16+,18+,22+/m0/s1 COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1 chebi:60255 RXWNCPJZOCPEPQ-NVWDDTSBSA-O MNXM3090 S-adenosyl-4-methylthio-2-oxobutanoate C15H19N5O6S 0 397.406 InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/t8-,10-,11-,14-,27?/m1/s1 C[S+](CCC(=O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 chebi:16490 UOKVQQMBGVMXPU-CJPDYEHRSA-N MNXM3092 SLCO2B1 substrates NA NA NA reactome:879553 NA MNXM3093 streptidine 6-phosphate C8H19N6O7P 0 342.2462 InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1 NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@H]1O chebi:60106 UUUGVWGQJIFFRM-FUHDGFEASA-N MNXM3094 Sugar NA seed:cpd13371 MNXM3096 synephrinium C9H14NO2 1 168.2124 InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1 C[NH2+]CC(O)c1ccc(O)cc1 chebi:58606 YRCWQPVGYLYSOX-UHFFFAOYSA-O MNXM3097 T3,T4 NA NA NA reactome:879603 NA MNXM3099 tamoxifen N-oxide C26H29NO2 0 387.514 InChI=1S/C26H29NO2/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)29-20-19-27(2,3)28/h5-18H,4,19-20H2,1-3H3/b26-25- CC\C(=C(/c1ccccc1)c1ccc(OCC[N+](C)(C)[O-])cc1)c1ccccc1 chebi:63825 YAASNACECBQAFW-QPLCGJKRSA-N MNXM3100 taxa-4(20),11-dien-5alpha,13alpha-diol C20H32O2 0 304.4669 InChI=1S/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16-,17+,18+,20-/m1/s1 [H][C@]12C[C@H](O)C(C)=C(CC[C@]3(C)CC[C@H](O)C(=C)[C@@]3([H])C1)C2(C)C chebi:30041 VTDWDDILICLAEK-RDGCENLJSA-N MNXM3102 tetrachloroethene C2Cl4 0 165.833 InChI=1S/C2Cl4/c3-1(4)2(5)6 ClC(Cl)=C(Cl)Cl chebi:17300 CYTYCFOTNPOANT-UHFFFAOYSA-N MNXM3103 tetrachloromethane CCl4 0 153.823 InChI=1S/CCl4/c2-1(3,4)5 ClC(Cl)(Cl)Cl chebi:27385 VZGDMQKNWNREIO-UHFFFAOYSA-N MNXM3104 trans-beta-D-glucosyl-2-hydroxycinnamate C15H17O8 -1 325.2912 InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5+/t10-,12-,13+,14-,15-/m1/s1 OC[C@H]1O[C@@H](Oc2ccccc2\C=C\C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:58181 GVRIYIMNJGULCZ-ZMKUSUEASA-M MNXM3107 trehalose dimycolate (alpha mycolate + methoxymycolate) C174H336O16 0 2680 NA seed:cpd16041 MNXM3108 trichloroacetate C2Cl3O2 -1 162.38 InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1 [O-]C(=O)C(Cl)(Cl)Cl chebi:27455 YNJBWRMUSHSURL-UHFFFAOYSA-M MNXM3109 triphosphate ion chebi:15266 MNXM3113 MurNAc-L-Ala-D-isoglutaminyl-L-Lys-D-Ala-D-Ala-diphospho-di-trans,octa-cis-undecaprenyl-GlcNAc C94H155N9O25P2 -2 1873.2304 InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-2/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O chebi:62233 CALJPWOWZPDIQK-PRHZHQPTSA-L MNXM3114 uracil-5-carboxylate C5H3N2O4 -1 155.0889 InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1 [O-]C(=O)c1c[nH]c(=O)[nH]c1=O chebi:58159 ZXYAAVBXHKCJJB-UHFFFAOYSA-M MNXM3115 valproic acid C8H15O2 -1 143.204 InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1 CCCC(CCC)C([O-])=O chebi:39867 NIJJYAXOARWZEE-UHFFFAOYSA-M MNXM3116 (+)-8'-hydroxyabscisate C15H19O5 -1 279.3089 InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t14-,15-/m1/s1 C\C(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\C([O-])=O chebi:58490 AVFORCKFTWHFAR-ZSIFGTMLSA-M MNXM3117 (+)-neomenthol C10H20O 0 156.2652 InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1 CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O chebi:15402 NOOLISFMXDJSKH-UTLUCORTSA-N MNXM3118 (+)-thujan-3-ol C10H18O 0 154.2493 InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9+,10+/m0/s1 [H][C@@]12C[C@@]1(C[C@@H](O)[C@H]2C)C(C)C chebi:63902 DZVXRFMREAADPP-AXTSPUMRSA-N MNXM3120 (-)-germacrene D C15H24 0 204.3511 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1 CC(C)[C@@H]1CC\C(C)=C\CCC(=C)\C=C\1 chebi:49044 GAIBLDCXCZKKJE-RXJOXMPGSA-N MNXM3121 (22S)-22-hydroxycampest-4-en-3-one C28H46O2 0 414.6636 InChI=1S/C28H46O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h16-19,22-26,30H,7-15H2,1-6H3/t18-,19+,22+,23-,24+,25+,26+,27+,28-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C chebi:72330 FMFAICDKESPFNH-NQMBQAPESA-N MNXM3122 (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate C12H10NO4 -1 232.2126 InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,15H,13H2,(H,16,17)/p-1/b6-3+,11-7+ Nc1ccccc1C(=O)\C=C\C=C(\O)C([O-])=O chebi:60885 AFPIGEHQFVBSJA-ACIWFXKJSA-M MNXM3123 (3E)-3,4-didehydrorhodopin C40H56O 0 552.872 InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-31,41H,13,22,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O chebi:62481 YNXUITAACINYQG-VWQKURAKSA-N MNXM3124 (3R)-3-isopropenyl-6-oxoheptanoate C10H15O3 -1 183.2248 InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m1/s1 CC(=C)[C@H](CCC(C)=O)CC([O-])=O chebi:29001 NJOIWWRMLFSDTM-SECBINFHSA-M MNXM3125 (3R,6R)-1,3,4,6-tetrachlorocyclohexa-1,4-diene C6H4Cl4 0 217.908 InChI=1S/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H/t3-,6-/m1/s1 Cl[C@@H]1C=C(Cl)[C@H](Cl)C=C1Cl chebi:18904 HKAJKOBDBFGGIU-AWFVSMACSA-N MNXM3126 (E)-2-methylgeranyl diphosphate C11H19O7P2 -3 325.2135 InChI=1S/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/p-3/b11-10+ CC(C)=CCC\C(C)=C(/C)COP([O-])(=O)OP([O-])([O-])=O chebi:61984 PRUWPPRJQIGKNB-ZHACJKMWSA-K MNXM3127 (E)-beta-ocimene C10H16 0 136.234 InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+ CC(C)=CC\C=C(/C)C=C chebi:64280 IHPKGUQCSIINRJ-CSKARUKUSA-N MNXM3128 (R)-1,2-epoxypropane C3H6O 0 58.0791 InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m1/s1 [H][C@@]1(C)CO1 chebi:28985 GOOHAUXETOMSMM-GSVOUGTGSA-N MNXM3130 (R)-piperazine-2-carboxylate C5H10N2O2 0 130.1451 InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1 [O-]C(=O)[C@H]1CNCC[NH2+]1 chebi:58917 JSSXHAMIXJGYCS-SCSAIBSYSA-N MNXM3131 (S)-1,2-epoxypropane C3H6O 0 58.0791 InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1 [H][C@]1(C)CO1 chebi:28982 GOOHAUXETOMSMM-VKHMYHEASA-N MNXM3132 1,2-Diacyl-sn-glycerol (dihexadecanoyl, n-C16:0) C35H68O5 0 NA bigg:12dgr160 NA MNXM3133 1,2-dichloroethane C2H4Cl2 0 98.959 InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2 ClCCCl chebi:27789 WSLDOOZREJYCGB-UHFFFAOYSA-N MNXM3135 Acetyl-maltose C14H24O12 0 384.3332 InChI=1S/C14H24O12/c1-4(16)23-3-6-7(17)8(18)11(21)14(25-6)26-12-5(2-15)24-13(22)10(20)9(12)19/h5-15,17-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13?,14-/m1/s1 [H]C1(O)O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O seed:cpd01441 IJVLHLCOMOKFHH-DURRTVQMSA-N MNXM3136 5beta-dihydroaldosterone C21H30O5 0 362.4599 InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-12,14-17,19,22,25H,2-10H2,1H3/t12-,14+,15+,16-,17+,19-,20+,21-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C=O)C(=O)CO chebi:86389 IIBOWSHDTFRYKU-HLQMJBJHSA-N MNXM3138 15,16-dihydrobiliverdin C33H34N4O6 -2 582.6474 InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b27-14-,28-15-/t26-/m1/s1 [H][C@]1(CC2=N\C(=C/c3[nH]c(\C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC([O-])=O)C(CCC([O-])=O)=C2C)NC(=O)C(C=C)=C1C chebi:57899 ZQHDSLZHMAUUQK-ZTYGKHTCSA-L MNXM3139 15-oxo-prostaglandin E1 C20H31O5 -1 351.4577 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t16-,17-,19-/m1/s1 CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O chebi:57401 VXPBDCBTMSKCKZ-XQHNHVHJSA-M MNXM3140 17beta-estradiol 3-sulfate C18H23O5S -1 351.438 InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,17+,18+/m1/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(OS([O-])(=O)=O)cc3CC[C@@]21[H] chebi:136582 QZIGLSSUDXBTLJ-ZBRFXRBCSA-M MNXM3143 19-oxotestosterone C19H26O3 0 302.4079 InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-17,22H,2-9H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C=O chebi:75308 TXNCGXATKOMEQC-KOUJMVCDSA-N MNXM3144 1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol(2+) C7H18N4O4 2 222.2411 InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/p+2/t1-,2+,3-,4+,5-,6-/m0/s1 NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O chebi:58035 FXXWDCNDGPHMNA-FUHDGFEASA-P MNXM3145 1D-5-O-methyl-myo-inositol C7H14O6 0 194.1825 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+ CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O chebi:15975 DSCFFEYYQKSRSV-GWJPIIGYSA-N MNXM3146 1D-myo-inositol 1,2,3,5,6-pentakisphosphate C6H7O21P5 -10 569.9815 InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4-,5-,6-/m1/s1 O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O chebi:58747 CTPQAXVNYGZUAJ-UOTPTPDRSA-D MNXM3147 1D-myo-inositol 1,2,4,5,6-pentakisphosphate C6H7O21P5 -10 569.9815 InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3-,4+,5-,6-/m1/s1 O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O chebi:57798 CTPQAXVNYGZUAJ-XCMZKKERSA-D MNXM3148 2',3'-cyclic CMP C9H11N3O7P -1 304.1739 InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-1/t4-,6-,7-,8-/m1/s1 Nc1ccn([C@@H]2O[C@H](CO)[C@H]3OP([O-])(=O)O[C@@H]23)c(=O)n1 chebi:60877 NMPZCCZXCOMSDQ-XVFCMESISA-M MNXM3149 2',3'-cyclic GMP C10H11N5O7P -1 344.198 InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/p-1/t3-,5-,6-,9-/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12 chebi:60837 UASRYODFRYWBRC-UUOKFMHZSA-M MNXM3150 2',3'-cyclic UMP C9H10N2O8P -1 305.1586 InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/p-1/t4-,6-,7-,8-/m1/s1 OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)n1ccc(=O)[nH]c1=O chebi:60873 HWDMHJDYMFRXOX-XVFCMESISA-M MNXM3151 2'-hydroxydaidzein C15H9O5 -1 269.2295 InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H/p-1 Oc1ccc(c(O)c1)-c1coc2cc([O-])ccc2c1=O chebi:77800 ZCTNPCRBEWXCGP-UHFFFAOYSA-M MNXM3152 2,2,2-trichloroethanol C2H3Cl3O 0 149.404 InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2 OCC(Cl)(Cl)Cl chebi:28094 KPWDGTGXUYRARH-UHFFFAOYSA-N MNXM3153 2,3',4,6-tetrahydroxybenzophenone C13H9O5 -1 245.2081 InChI=1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H/p-1 Oc1cccc(c1)C(=O)c1c(O)cc(O)cc1[O-] chebi:77647 QWRYPHZJTWQLFX-UHFFFAOYSA-M MNXM3154 2,4-dichlorobenzoyl-CoA C28H34Cl2N7O17P3S -4 936.501 InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1Cl chebi:57329 MBVYUVNTXZVQRL-TYHXJLICSA-J MNXM3155 2,6-dihydroxynicotinate C6H4NO4 -1 154.1008 InChI=1S/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/p-1 Oc1ccc(C([O-])=O)c(O)n1 chebi:58780 IGCZQNUHGOYVJI-UHFFFAOYSA-M MNXM3156 (2E,4E,6E)-2,6-dimethylocta-2,4,6-trienedial C10H12O2 0 164.2011 InChI=1S/C10H12O2/c1-9(6-7-11)4-3-5-10(2)8-12/h3-8H,1-2H3/b4-3+,9-6+,10-5+ [H]C(=O)\C=C(/C)\C=C\C=C(/C)C([H])=O chebi:53155 PPJGVKZRXCHMCC-LNFQZQFXSA-N MNXM3157 2-acetamidofluorene N-sulfate C15H12NO5S -1 318.325 InChI=1S/C15H13NO5S/c1-10(17)16(21-22(18,19)20)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,18,19,20)/p-1 CC(=O)N(OS([O-])(=O)=O)c1ccc-2c(Cc3ccccc-23)c1 chebi:35424 VAQHXJKAFOKQTD-UHFFFAOYSA-M MNXM3159 2-hydroxyglutaryl-CoA C26H37N7O20P3S -5 892.596 InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13?,14-,18-,19-,20+,24-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCC([O-])=O chebi:78628 ITRSBJZNLOYNNR-RMNRSTNRSA-I MNXM3160 2-methyl-6-phytyl-1,4-benzene-1,4-diol C27H46O2 0 402.6529 InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+/t21-,22-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)cc(C)c1O chebi:75920 GTWCNYRFOZKWTL-UOFXASEASA-N MNXM3161 2-oxohexanoate C6H9O3 -1 129.1344 InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1 CCCCC(=O)C([O-])=O chebi:35177 XNIHZNNZJHYHLC-UHFFFAOYSA-M MNXM3162 3',5'-cyclic CMP(1-) C9H11N3O7P -1 304.1739 InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-1/t4-,6-,7-,8-/m1/s1 Nc1ccn([C@@H]2O[C@@H]3COP([O-])(=O)O[C@H]3[C@H]2O)c(=O)n1 chebi:58003 WCPTXJJVVDAEMW-XVFCMESISA-M MNXM3163 19-oxo-androst-4-ene-3,17-dione C19H24O3 0 300.3921 InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,19+/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C=O chebi:799 XRCFMDPVHKVRDJ-BGJMDTOESA-N MNXM3164 3,3'-diiodo-L-thyronine sulfate C15H12I2NO7S -1 604.133 InChI=1S/C15H13I2NO7S/c16-10-5-8(6-12(18)15(19)20)1-3-13(10)24-9-2-4-14(11(17)7-9)25-26(21,22)23/h1-5,7,12H,6,18H2,(H,19,20)(H,21,22,23)/p-1/t12-/m0/s1 [NH3+][C@@H](Cc1ccc(Oc2ccc(OS([O-])(=O)=O)c(I)c2)c(I)c1)C([O-])=O chebi:35431 NBAZIIRGURJZJA-LBPRGKRZSA-M MNXM3165 3-(indol-3-yl)lactate C11H10NO3 -1 204.2025 InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1 OC(Cc1c[nH]c2ccccc12)C([O-])=O chebi:17282 XGILAAMKEQUXLS-UHFFFAOYSA-M MNXM3166 3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate C38H55O4 -1 575.8414 InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+ COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O chebi:57916 YSZSVGFMAJXGMQ-FRICUITQSA-M MNXM3167 4-hydroxy-3-all-trans-hexaprenylbenzoate C37H53O3 -1 545.8155 InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/p-1/b29-15+,30-17+,31-19+,32-21+,33-23+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O chebi:84492 LKMQQQABIGIHGL-LAAQXVIISA-M MNXM3169 3-hydroxy-2-methyl-1H-quinolin-4-one C10H9NO2 0 175.184 InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13) Cc1[nH]c2ccccc2c(=O)c1O chebi:29216 FSCXZVPPDJYLDD-UHFFFAOYSA-N MNXM3171 3-oxo-3-phenylpropanoate C9H7O3 -1 163.1506 InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1 [O-]C(=O)CC(=O)c1ccccc1 chebi:22731 HXUIDZOMTRMIOE-UHFFFAOYSA-M MNXM3172 3-oxododecanoate C12H21O3 -1 213.2939 InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1 CCCCCCCCCC(=O)CC([O-])=O chebi:29743 DZHSPYMHDVROSM-UHFFFAOYSA-M MNXM3173 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA C48H74N7O20P3S -4 1194.125 InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26?,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 [H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:87704 QWTJBRPOHKIMDT-MVFHLHSISA-J MNXM3174 4'''-demalonylsalvianin C39H37O21 -1 841.699 InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p-1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2ccc(O)cc2)[C@H](O)[C@H]1O chebi:58638 HWGACSBPJIKSNP-KMKFZPLVSA-M MNXM3175 4,4'-diaponeurosporenoate C30H39O2 -1 431.63 InChI=1S/C30H40O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-9,11-16,18-23H,10,17H2,1-7H3,(H,31,32)/p-1/b9-8+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+ CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O chebi:79064 NXJSQJIGCCIMAE-ORIYTCASSA-M MNXM3179 4,9-dimethyldodeca-2,4,6,8,10-pentaenedial C14H16O2 0 216.2756 InChI=1S/C14H16O2/c1-13(9-5-11-15)7-3-4-8-14(2)10-6-12-16/h3-12H,1-2H3/b4-3+,9-5+,10-6+,13-7+,14-8+ [H]C(=O)\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C([H])=O chebi:53171 QXJSYJRWEUENRT-PSAUJTBTSA-N MNXM3180 4-(hydroxymethyl)benzenesulfonate C7H7O4S -1 187.194 InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1 OCc1ccc(cc1)S([O-])(=O)=O chebi:11944 VVQVMHASNBSOOC-UHFFFAOYSA-M MNXM3181 4-carboxylatomethyl-3-methylbut-2-en-1,4-olide(1-) C7H7O4 -1 155.1286 InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/p-1 CC1=CC(=O)OC1CC([O-])=O chebi:57883 GXEVIPDDAUJTCF-UHFFFAOYSA-M MNXM3182 4-carboxylatomethyl-4-methylbut-2-en-1,4-olide(1-) C7H7O4 -1 155.1286 InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/p-1 CC1(CC([O-])=O)OC(=O)C=C1 chebi:57888 FIKLRROSHXQNFN-UHFFFAOYSA-M MNXM3183 4-methoxybenzoate C8H7O3 -1 151.1399 InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1 COc1ccc(cc1)C([O-])=O chebi:16639 ZEYHEAKUIGZSGI-UHFFFAOYSA-M MNXM3185 5,6,7,8-tetrahydropteridine C6H8N4 0 136.1545 InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10) C1CNc2ncncc2N1 chebi:28889 IDAICLIJTRXNER-UHFFFAOYSA-N MNXM3186 5-acetamidopentanoate C7H12NO3 -1 158.1756 InChI=1S/C7H13NO3/c1-6(9)8-5-3-2-4-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)/p-1 CC(=O)NCCCCC([O-])=O chebi:79193 TZZSWAXSIGWXOS-UHFFFAOYSA-M MNXM3187 5-hydroxy-6-methylpyridine-3,4-dicarboxylate C8H5NO5 -2 195.1301 InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/p-2 Cc1[nH+]cc(C([O-])=O)c(C([O-])=O)c1[O-] chebi:77620 LVJJEIJOKPHQOU-UHFFFAOYSA-L MNXM3188 5-hydroxyferuloyl-CoA C31H40N7O20P3S -4 955.673 InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-4/b5-4+/t19-,24-,25-,26+,30-/m1/s1 COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)cc(O)c1O chebi:31136 ILSPFIPSQSFPCN-VYBUCKLUSA-J MNXM3189 5-hydroxyimidazole-4-acetate C5H5N2O3 -1 141.1053 InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)/p-1 Oc1[nH]cnc1CC([O-])=O chebi:58565 YHUKSLQXRSAEOH-UHFFFAOYSA-M MNXM3190 5-pyridoxate C8H8NO4 -1 182.154 InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1 Cc1ncc(C([O-])=O)c(CO)c1O chebi:30960 VJZTVPVXKYQRJZ-UHFFFAOYSA-M MNXM3191 5-valerolactone C5H8O2 0 100.1158 InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2 O=C1CCCCO1 chebi:16545 OZJPLYNZGCXSJM-UHFFFAOYSA-N MNXM3194 6-carboxy-5,6,7,8-tetrahydropterin C7H8N5O3 -1 210.1707 InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)/p-1 Nc1nc2NCC(Nc2c(=O)[nH]1)C([O-])=O chebi:61032 QSIYONWVWDSRRO-UHFFFAOYSA-M MNXM3196 9-(5-phosphoribofuranosyl)-6-mercaptopurine C10H11N4O7PS -2 362.257 InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/p-2/t4-,6-,7-,10-/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c(S)ncnc12 chebi:2332 ZKRFOXLVOKTUTA-KQYNXXCUSA-L MNXM3197 7,8-dihydroneopterin 2',3'-cyclic phosphate C9H11N5O6P -1 316.1879 InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/p-1/t4-,6+/m1/s1 Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H]1COP([O-])(=O)O1 chebi:58854 QXDMVWOCXHMTPE-XINAWCOVSA-M MNXM3198 7-aminomethyl-7-carbaguanine C7H10N5O 1 180.1867 InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)/p+1 Nc1nc2[nH]cc(C[NH3+])c2c(=O)[nH]1 chebi:58703 MEYMBLGOKYDGLZ-UHFFFAOYSA-O MNXM3199 7-methyl-3-oxooct-6-enoyl-CoA C30H44N7O18P3S -4 915.695 InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1 CC(C)=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:71410 LPMIXVANMSEERY-FUEUKBNZSA-J MNXM3200 (8R)-hydroperoxy-(5Z,9E,11Z,14Z)-eicosatetraenoate C20H31O4 -1 335.4583 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1 CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC([O-])=O)OO chebi:57447 QQUFCXFFOZDXLA-GTYUHVKWSA-M MNXM3201 8-oxo-GTP C10H12N5O15P3 -4 535.1503 InChI=1S/C10H16N5O15P3/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(28-8)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H,23,24)(H,25,26)(H2,20,21,22)(H3,11,13,14,18)/p-4/t2-,4-,5-,8-/m1/s1 [H][C@]1(COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@@]([H])(n2c(O)nc3c([O-])nc(=[NH2+])[nH]c23)[C@]([H])(O)[C@]1([H])O seed:cpd23375 JCHLKIQZUXYLPW-UMMCILCDSA-J MNXM3203 abacavir 5'-carboxylic acid C14H15N6O2 -1 299.3084 InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19)/p-1/t7-,9+/m1/s1 Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@@H](C=C3)C([O-])=O)c2n1 chebi:64192 OCSMNHMMTKMVCP-APPZFPTMSA-M MNXM3204 abieta-7,13-dien-18-oate C20H29O2 -1 301.4436 InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/p-1/t16-,17+,19+,20+/m0/s1 [H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C(C)C chebi:35680 RSWGJHLUYNHPMX-ONCXSQPRSA-M MNXM3205 abieta-8(14),12-diene C20H32 0 272.4681 InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,20+/m0/s1 [H][C@]12CC=C(C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C)C(C)C chebi:29616 ASPVQUYRFYUDSC-CMKODMSKSA-N MNXM3206 acetylene C2H2 0 26.0373 InChI=1S/C2H2/c1-2/h1-2H C#C chebi:27518 HSFWRNGVRCDJHI-UHFFFAOYSA-N MNXM3207 acetylenedicarboxylate(2-) C4O4 -2 112.0415 InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-2 [O-]C(=O)C#CC([O-])=O chebi:15357 YTIVTFGABIZHHX-UHFFFAOYSA-L MNXM3208 acrylamide C3H5NO 0 71.0779 InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5) NC(=O)C=C chebi:28619 HRPVXLWXLXDGHG-UHFFFAOYSA-N MNXM3209 adenylyl selenate C10H12N5O10PSe -2 472.16 InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-2/t4-,6-,7-,10-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[Se]([O-])(=O)=O)[C@@H](O)[C@H]1O chebi:2485 XCADVMZZFPIERR-KQYNXXCUSA-L MNXM3210 ADP-D-ribose 2'-phosphate(4-) C15H20N5O17P3 -4 635.2661 InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-4/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP([O-])([O-])=O chebi:58673 OCOLIMYIUOUURJ-TYASJMOZSA-J MNXM3211 all-trans-neoxanthin C40H56O4 0 600.8702 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1 [H]C(=[C@@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C chebi:32446 PGYAYSRVSAJXTE-CLONMANBSA-N MNXM3212 allyl alcohol C3H6O 0 58.0791 InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 OCC=C chebi:16605 XXROGKLTLUQVRX-UHFFFAOYSA-N MNXM3213 Alpha-D-aldose-1-phosphates C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3?,4?,5?,6-/m1/s1 [H]C1(O)C([H])(O)[C@@]([H])(CO)O[C@]([H])(OP([O-])([O-])=O)C1([H])O seed:cpd22358 HXXFSFRBOHSIMQ-ZOSDKUOISA-L MNXM3214 alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl group C25H40N2O18R -1 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](-*)[C@@H]2NC(C)=O)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:60068 MNXM3215 arachidyl coenzyme A C41H70N7O17P3S -4 1057 NA seed:cpd15931 MNXM3216 benzo[a]pyrene C20H12 0 252.3093 InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 chebi:29865 FMMWHPNWAFZXNH-UHFFFAOYSA-N MNXM3217 benzyl acetate C9H10O2 0 150.1745 InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 CC(=O)OCc1ccccc1 chebi:52051 QUKGYYKBILRGFE-UHFFFAOYSA-N MNXM3218 berbamunine C36H42N2O6 2 598.7274 InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1 COc1cc2CC[NH+](C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O chebi:57894 FDABVSXGAMFQQH-XZWHSSHBSA-P MNXM3219 beta-alanyl-CoA(3-) C24H38N8O17P3S -3 835.59 InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-3/t13-,17-,18-,19+,23-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[NH3+] chebi:57362 RUWSXZUPLIXLGD-IEXPHMLFSA-K MNXM3220 beta-D-fructofuranose 2-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6+/m1/s1 OC[C@H]1O[C@@](CO)(OP([O-])([O-])=O)[C@@H](O)[C@@H]1O chebi:57267 PMTUDJVZIGZBIX-ZXXMMSQZSA-L MNXM3221 beta-D-galactosyl group C6H11O5R 0 OC[C@H]1O[C@@H](-*)[C@H](O)[C@@H](O)[C@H]1O chebi:16289 MNXM3222 beta-D-Galp6S-(1->4)-beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp C34H55N2O35S3 -3 1147.99 InChI=1S/C34H58N2O35S3/c1-8(39)35-15-21(45)27(14(7-62-74(57,58)59)66-31(15)70-28-18(42)10(3-37)63-30(50)24(28)48)69-34-25(49)29(19(43)11(4-38)64-34)71-32-16(36-9(2)40)20(44)26(13(67-32)6-61-73(54,55)56)68-33-23(47)22(46)17(41)12(65-33)5-60-72(51,52)53/h10-34,37-38,41-50H,3-7H2,1-2H3,(H,35,39)(H,36,40)(H,51,52,53)(H,54,55,56)(H,57,58,59)/p-3/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30?,31+,32+,33+,34+/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](COS([O-])(=O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O chebi:63846 IPSMOUOOQLUTHC-OVYIXGPZSA-K MNXM3223 beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-di-trans,octa-cis-undecaprenol C85H137O33P2 -3 1748.9266 InChI=1S/C85H140O33P2/c1-49(2)23-13-24-50(3)25-14-26-51(4)27-15-28-52(5)29-16-30-53(6)31-17-32-54(7)33-18-34-55(8)35-19-36-56(9)37-20-38-57(10)39-21-40-58(11)41-22-42-59(12)43-44-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(48-89)111-84)112-83-74(100)76(66(92)62(47-88)109-83)113-85-78(68(94)65(91)61(46-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(45-86)108-81/h23,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,13-22,24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b50-25+,51-27+,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76+,77+,78+,79+,81+,82-,83+,84-,85-/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O chebi:61230 XFMBRXXBELNQLT-OAHMHHMFSA-K MNXM3224 beta-D-ribopyranose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1 O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O chebi:27476 SRBFZHDQGSBBOR-TXICZTDVSA-N MNXM3227 biopterin C9H11N5O3 0 237.2153 InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17) CC(O)C(O)c1cnc2nc(N)[nH]c(=O)c2n1 chebi:15373 LHQIJBMDNUYRAM-UHFFFAOYSA-N MNXM3228 biphenyl-4-amine C12H11N 0 169.2224 InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2 Nc1ccc(cc1)-c1ccccc1 chebi:1784 DMVOXQPQNTYEKQ-UHFFFAOYSA-N MNXM3229 But-2-enoyl-[acyl-carrier protein] C15H25N2O8PRS -1 NA seed:cpd11465 MNXM3230 butan-1-ol C4H10O 0 74.1216 InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 CCCCO chebi:28885 LRHPLDYGYMQRHN-UHFFFAOYSA-N MNXM3231 campesterol C28H48O 0 400.6801 InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C chebi:28623 SGNBVLSWZMBQTH-PODYLUTMSA-N MNXM3232 CDP-1,2-dihexadecanoylglycerol C44H79N3O15P2 -2 951 NA seed:cpd15419 MNXM3234 C226coa C43H62N7O17P3S -4 NA bigg:c226coa NA MNXM3235 cis-1,2-dichloroethene C2H2Cl2 0 96.943 InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1- Cl\C=C/Cl chebi:28805 KFUSEUYYWQURPO-UPHRSURJSA-N MNXM3236 cis-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide C6H2ClO4 -1 173.531 InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2+ [O-]C(=O)\C=C1\OC(=O)C(Cl)=C1 chebi:57681 ADSGHWJRPOXXTD-NSCUHMNNSA-M MNXM3237 cis-2-coumarate C9H7O3 -1 163.1506 InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5- Oc1ccccc1\C=C/C([O-])=O chebi:47921 PMOWTIHVNWZYFI-WAYWQWQTSA-M MNXM3238 cis-beta-D-glucosyl-2-hydroxycinnamate C15H17O8 -1 325.2912 InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5-/t10-,12-,13+,14-,15-/m1/s1 OC[C@H]1O[C@@H](Oc2ccccc2\C=C/C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:62223 GVRIYIMNJGULCZ-QLFWQTQQSA-M MNXM3239 (3R,5R)-clavulanate-9-aldehyde C8H6NO5 -1 196.1375 InChI=1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1 [O-]C(=O)[C@@H]1N2[C@@H](CC2=O)O\C1=C/C=O chebi:78625 NABDJFSYSZIMMH-PBFISZAISA-M MNXM3240 CMP-N-glycoloyl-beta-neuraminate C20H29N4O17P -2 628.4357 InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/p-2/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1 [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:58376 HOEWKBQADMRCLO-UIUGZIMDSA-L MNXM3241 Corynantheal C19H23N2O 1 295.3982 InChI=1S/C19H22N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,10,13-14,18,20H,1,7-9,11-12H2/p+1/t13-,14-,18-/m0/s1 [H]C(=O)C[C@@]1([H])C[C@]2([H])[NH+](CCc3c2[nH]c2ccccc32)C[C@]1([H])C=C chebi:80695 SERYQFDKEYVUFP-DEYYWGMASA-O MNXM3242 crepenynate C18H29O2 -1 277.4222 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b10-9- CCCCCC#CC\C=C/CCCCCCCC([O-])=O chebi:14030 SAOSKFBYQJLQOS-KTKRTIGZSA-M MNXM3243 cyanidin 3-O-rutinoside C27H30O15 0 594.5181 InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O chebi:58546 USNPULRDBDVJAO-FXCAAIILSA-N MNXM3244 cyclohexan-1,2-dione C6H8O2 0 112.1265 InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2 O=C1CCCCC1=O chebi:41674 OILAIQUEIWYQPH-UHFFFAOYSA-N MNXM3245 cyclopentanol C5H10O 0 86.1323 InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2 OC1CCCC1 chebi:16133 XCIXKGXIYUWCLL-UHFFFAOYSA-N MNXM3246 D-allothreonine C4H9NO3 0 119.1192 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 C[C@@H](O)[C@@H]([NH3+])C([O-])=O chebi:58645 AYFVYJQAPQTCCC-PWNYCUMCSA-N MNXM3247 D-arabinitol 1-phosphate C5H11O8P -2 230.1109 InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5-/m1/s1 OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O chebi:58566 VJDOAZKNBQCAGE-UOWFLXDJSA-L MNXM3248 D-nopaline C11H19N4O6 -1 303.2923 InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/p-1/t6-,7+/m0/s1 NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O chebi:58074 LMKYZBGVKHTLTN-NKWVEPMBSA-M MNXM3249 D-Urobilinogen C33H40N4O6 -2 588.695 InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2 CCC1=C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C chebi:4260 KSQFFJKKJAEKTB-UHFFFAOYSA-L MNXM3250 dA, dG NA NA NA reactome:500201 NA MNXM3251 dAMP, dGMP NA NA NA reactome:500199 NA MNXM3253 deacetylisoipecoside(1+) C25H34NO11 1 524.537 InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 [H][C@@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)[NH2+]CCc2cc(O)c(O)cc12 chebi:58091 MTAVTRZTGFLKSC-ONGZBVEHSA-O MNXM3254 dehydro-D-arabinono-1,4-lactone C5H5O5 -1 145.0907 InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/p-1/t2-/m1/s1 OC[C@H]1OC(=O)C(O)=C1[O-] chebi:58277 ZZZCUOFIHGPKAK-UWTATZPHSA-M MNXM3255 dehypoxanthine futalosine C14H15O7 -1 295.2652 InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/p-1/t10-,11-,12-,14?/m1/s1 OC1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O chebi:58864 XWPBBHHZDYSYMS-ZXRVKKJVSA-M MNXM3256 delphinidin C15H9O7 -1 301.2283 InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p-1 Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1cc(O)c(O)c(O)c1 chebi:28436 JKHRCGUTYDNCLE-UHFFFAOYSA-M MNXM3258 delta-selinene C15H24 0 204.3511 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3 CC(C)C1=CC2=C(C)CCCC2(C)CC1 chebi:49278 VEGYMPQCXPVQJY-UHFFFAOYSA-N MNXM3260 DIBOA beta-D-glucoside C14H17NO9 0 343.2861 InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13+,14-/m1/s1 OC[C@H]1O[C@@H](O[C@H]2Oc3ccccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:63670 OUSLYTBGQGKTME-TWTZXXGESA-N MNXM3261 dichlorochromopyrrolate C22H11Cl2N3O4 -2 452.248 InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)/p-2 [O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12 chebi:59198 OAMCCJASDLMTOO-UHFFFAOYSA-L MNXM3262 dichloromethane CH2Cl2 0 84.933 InChI=1S/CH2Cl2/c2-1-3/h1H2 [H]C([H])(Cl)Cl chebi:15767 YMWUJEATGCHHMB-UHFFFAOYSA-N MNXM3263 L-dihomomethionine C7H15NO2S 0 177.265 InChI=1S/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1 CSCCCC[C@H]([NH3+])C([O-])=O chebi:134632 FBWIRBFZWNIGJC-LURJTMIESA-N MNXM3265 Dcsptn1coa C43H64N7O17P3S -4 NA bigg:dcsptn1coa NA MNXM3266 dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose C16H26N3O13P2 -1 530.338 InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-1/t8-,9+,10+,11-,12-,13-,15-/m1/s1 C[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1 chebi:63262 MXOBHOLDACULIR-YIQYKESKSA-M MNXM3267 dTDP-D-galacturonate(3-) C16H21N2O17P2 -3 575.2903 InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-3/t6-,7+,8+,9-,10+,11+,12-,15?/m0/s1 Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)c(=O)[nH]c1=O chebi:58081 WNUWWHMCMPDGLG-PCKFEYPISA-K MNXM3268 dTDP-L-dihydrostreptose C16H24N2O15P2 -2 546.3148 InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/p-2/t8-,9-,10+,11+,12-,14?,16+/m0/s1 C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO chebi:57631 LOULRGSWJAXPFN-RJJWCKLQSA-L MNXM3269 erythromycin B C37H68NO12 1 718.9348 InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C chebi:64279 IDRYSCOQVVUBIJ-PPGFLMPOSA-O MNXM3270 ethylene glycol C2H6O2 0 62.0678 InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2 OCCO chebi:30742 LYCAIKOWRPUZTN-UHFFFAOYSA-N MNXM3272 fa3 C15H29O2 -1 241 NA seed:cpd11436 MNXM3273 fa6 C16H31O2 -1 255 NA seed:cpd11440 MNXM3274 fa11 C17H33O2 -1 269 NA seed:cpd11431 MNXM3275 flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside C33H35O18R5 0 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:52143 MNXM3276 hexoses transported by GLUT2 NA NA NA reactome:189219 NA MNXM3278 Phosphoprotein NA seed:cpd11698 MNXM3279 Gibberellin A15 open lactone C20H26O5 -2 346.4185 InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 [H][C@@]12C[C@@]3(CC1=C)[C@@]([H])(CC2)[C@]1(CO)CCC[C@@](C)(C([O-])=O)[C@@]1([H])[C@]3([H])C([O-])=O seed:cpd08658 TZGXVFYTKTWKCU-CXXOJBQZSA-L MNXM3280 gibberellin A44 diacid C20H26O6 -2 362.4179 InChI=1S/C20H28O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h12-14,21,26H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@@]1([H])[C@@]2(CO)CCC[C@@]1(C)C([O-])=O chebi:27531 AXEUUXHMKSPQAI-YTJHIPEWSA-L MNXM3281 gibberellin A8 C19H23O7 -1 363.3823 InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O chebi:58594 WZRRJZYYGOOHRC-UQJCXHNCSA-M MNXM3282 Glycosyl-4,4'-diaponeurosporenoate C36H50O7 0 594.778 InChI=1S/C36H50O7/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)35(41)43-36-34(40)33(39)32(38)31(24-37)42-36/h8-9,11-16,18-23,31-34,36-40H,10,17,24H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+/t31-,32-,33+,34-,36+/m1/s1 CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:80353 ZBQZCMIYCTXPBB-GQBMLQGDSA-N MNXM3283 glyceollin C20H18O5 0 338.3539 InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1 [H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c3C=CC(C)(C)Oc3ccc21 chebi:16470 YIFYYPKWOQSCRI-AZUAARDMSA-N MNXM3284 Glycoprotein with bifurcating GlcNAc in position 3 NA NA NA reactome:981613 NA MNXM3285 Glycoprotein with GlcNAc in position 4 NA NA NA reactome:981616 NA MNXM3286 L-hexahomomethionine C11H23NO2S 0 233.371 InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)/t10-/m0/s1 CSCCCCCCCC[C@H]([NH3+])C([O-])=O chebi:134636 XVGBKWQWYRNGDG-JTQLQIEISA-N MNXM3287 homovanillate C9H9O4 -1 181.1659 InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/p-1 COc1cc(CC([O-])=O)ccc1O chebi:133744 QRMZSPFSDQBLIX-UHFFFAOYSA-M MNXM3288 isoprene C5H8 0 68.117 InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 CC(=C)C=C chebi:35194 RRHGJUQNOFWUDK-UHFFFAOYSA-N MNXM3290 L-2-aminohexanoic acid zwitterion C6H13NO2 0 131.1729 InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 CCCC[C@H]([NH3+])C([O-])=O chebi:58455 LRQKBLKVPFOOQJ-YFKPBYRVSA-N MNXM3291 L-adenosylselenomethionine C15H23N6O5Se 1 446.34 InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1 C[Se+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 chebi:62227 GGJFWMOVUFBSIN-AIRLBKTGSA-O MNXM3293 L-sorbofuranose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1 OC[C@@H]1OC(O)(CO)[C@@H](O)[C@@H]1O chebi:48646 RFSUNEUAIZKAJO-AMVSKUEXSA-N MNXM3297 tetracosanoate C24H47O2 -1 367.6293 InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/p-1 CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O chebi:31014 QZZGJDVWLFXDLK-UHFFFAOYSA-M MNXM3298 glucosyl-limonin C32H41O14 -1 649.6601 InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/p-1/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1 [H][C@]12CC(=O)OC[C@@]11[C@@]([H])(CC(=O)[C@]3(C)[C@]1([H])CC[C@@](C)([C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccoc1)[C@@]31O[C@@H]1C([O-])=O)C(C)(C)O2 chebi:57626 FYIKIBQJAJRKQM-WNCNYDOCSA-M MNXM3299 Long-Chain-Acyl-CoAs NA seed:cpd29330 MNXM3300 m-xylene C8H10 0 106.165 InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 Cc1cccc(C)c1 chebi:28488 IVSZLXZYQVIEFR-UHFFFAOYSA-N MNXM3301 M_Polyprenyl_mannose C11H20O12P2 -2 406 NA seed:cpd16246 MNXM3302 methimazole C4H6N2S 0 114.169 InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7) Cn1cc[nH]c1=S chebi:50673 PMRYVIKBURPHAH-UHFFFAOYSA-N MNXM3304 methyl beta-D-galactoside C7H14O6 0 194.1825 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chebi:17540 HOVAGTYPODGVJG-VOQCIKJUSA-N MNXM3305 N(2)-phenylacetyl-L-glutaminate C13H15N2O4 -1 263.2697 InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/p-1/t10-/m0/s1 NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C([O-])=O chebi:58310 JFLIEFSWGNOPJJ-JTQLQIEISA-M MNXM3306 N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAcl-(1->4)-beta-D-GlcNAc}-Asn residue C54H88N6O37R2 0 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N-*)C(-*)=O chebi:60651 MNXM3307 N(5)-methyl-L-glutamine zwitterion C6H12N2O3 0 160.1711 InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 CNC(=O)CC[C@H]([NH3+])C([O-])=O chebi:58200 ONXPDKGXOOORHB-BYPYZUCNSA-N MNXM3308 N(omega)-(ADP-D-ribosyl)-L-arginine C21H34N9O15P2 -1 714.494 InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/p-1/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O chebi:60267 IWVSYNGKNZFSSA-PTDVUUCPSA-M MNXM3309 N(pros)-methyl-L-histidine C7H11N3O2 0 169.1811 InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 Cn1cncc1C[C@H]([NH3+])C([O-])=O chebi:27596 JDHILDINMRGULE-LURJTMIESA-N MNXM3310 N-{alpha-Glc-(1->2)-alpha-Glc-(1->3)-alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc}-L-Asn residue C92H152N4O72R2 0 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N-*)C(-*)=O chebi:59084 MNXM3311 N-{alpha-Man-(1->4)-alpha-Man-(1->4)-alpha-Man-(1->3)-[alpha-Man-(1->3)-[alpha-Man-(1->4)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc}-L-Asn residue C68H112N4O52R2 0 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H]5O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N-*)C(-*)=O chebi:59089 MNXM3312 an N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11)-ceramide C53H92N3O28R 0 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O chebi:18056 MNXM3313 N-acetyl-beta-D-glucosaminylamine C8H16N2O5 0 220.223 InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1 CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O chebi:15947 MCGXOCXFFNKASF-FMDGEEDCSA-N MNXM3314 N(2)-acetyl-L-citrulline C8H14N3O4 -1 216.215 InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/p-1/t6-/m0/s1 CC(=O)N[C@@H](CCCNC(N)=O)C([O-])=O chebi:58765 WMQMIOYQXNRROC-LURJTMIESA-M MNXM3315 N-acetylneuraminic acid 9-phosphate C11H17NO12P -3 386.2276 InChI=1S/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/p-3/t5-,6+,7+,8+,9+,11?/m0/s1 [H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)COP([O-])([O-])=O chebi:27438 SQMNIXJSBCSNCI-LUWBGTNYSA-K MNXM3316 N-formyl-L-methionine C6H10NO3S -1 176.214 InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1 [H]C(=O)N[C@@H](CCSC)C([O-])=O chebi:57809 PYUSHNKNPOHWEZ-YFKPBYRVSA-M MNXM3317 N-hydroxy-4-aminobiphenyl O-sulfate C12H10NO4S -1 264.278 InChI=1S/C12H11NO4S/c14-18(15,16)17-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H,(H,14,15,16)/p-1 [O-]S(=O)(=O)ONc1ccc(cc1)-c1ccccc1 chebi:32701 MMVAWBIOMJBQHT-UHFFFAOYSA-M MNXM3318 N-methylanthranilate C8H8NO2 -1 150.1552 InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1 CNc1ccccc1C([O-])=O chebi:36557 WVMBPWMAQDVZCM-UHFFFAOYSA-M MNXM3319 N-phenylhydroxylamine C6H7NO 0 109.1259 InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H ONc1ccccc1 chebi:28902 CKRZKMFTZCFYGB-UHFFFAOYSA-N MNXM3320 naphthalene-1,3,6,8-tetrol C10H8O4 0 192.1681 InChI=1S/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H Oc1cc(O)c2c(O)cc(O)cc2c1 chebi:18365 BCMKHWMDTMUUSI-UHFFFAOYSA-N MNXM3321 1,3,8-trihydroxynaphthalene C10H8O3 0 176.1687 InChI=1S/C10H8O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5,11-13H Oc1cc(O)c2c(O)cccc2c1 chebi:18393 USWUTUCXLQBQCG-UHFFFAOYSA-N MNXM3323 O(4)-phospho-L-tyrosine C9H10NO6P -2 259.1537 InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m0/s1 [NH3+][C@@H](Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O chebi:62338 DCWXELXMIBXGTH-QMMMGPOBSA-L MNXM3324 O-(1->4)-alpha-L-dihydrostreptosyl-streptidine 6-phosphate C14H29N6O11P 0 488.3874 InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])[C@H](O)[C@@]1(O)CO chebi:58082 RUBKAAVMXLSLAZ-UVTYLADFSA-N MNXM3326 OAT1-3 substrates NA NA NA reactome:561049 NA MNXM3327 SLC22A18 substrates NA NA NA reactome:597604 NA MNXM3329 oxamate C2H2NO3 -1 88.0427 InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/p-1 NC(=O)C([O-])=O chebi:58363 SOWBFZRMHSNYGE-UHFFFAOYSA-M MNXM3331 p-toluate C8H7O2 -1 135.1405 InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1 Cc1ccc(cc1)C([O-])=O chebi:28856 LPNBBFKOUUSUDB-UHFFFAOYSA-M MNXM3332 paracetamol sulfate C8H8NO5S -1 230.218 InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)/p-1 CC(=O)Nc1ccc(OS([O-])(=O)=O)cc1 chebi:32635 IGTYILLPRJOVFY-UHFFFAOYSA-M MNXM3333 pelargonidin C15H9O5 -1 269.2295 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p-1 Oc1ccc(cc1)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] chebi:25863 XVFMGWDSJLBXDZ-UHFFFAOYSA-M MNXM3334 L-pentahomomethionine C10H21NO2S 0 219.344 InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)/t9-/m0/s1 CSCCCCCCC[C@H]([NH3+])C([O-])=O chebi:134635 GYYOKOIBHIWNHE-VIFPVBQESA-N MNXM3335 an hydroperoxide HO2R 0 OO[*] chebi:35924 MNXM3336 phloretin C15H14O5 0 274.2687 InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 chebi:17276 VGEREEWJJVICBM-UHFFFAOYSA-N MNXM3337 4-hydroxysphinganine 1-phosphate C18H39NO6P -1 396.4797 InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/p-1/t16-,17+,18-/m0/s1 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O chebi:64795 AYGOSKULTISFCW-KSZLIROESA-M MNXM3338 phytosterols chebi:26125 MNXM3339 Polyketide-ACP-Proteins NA seed:cpd27896 MNXM3340 polyneuridine aldehyde C21H22N2O3 0 350.411 InChI=1S/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15-,17-,18-,21+/m0/s1 [H]\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@](C=O)(C(=O)OC)[C@]2([H])Cc1c3[nH]c2ccccc12 chebi:16829 BRJNQOSDCDNITN-QZQCDTMFSA-N MNXM3341 a polyvinyl alcohol (C2H4O)nH2 0 chebi:17246 MNXM3342 2,6,10,14-tetramethylpentadecanoate C19H37O2 -1 297.4964 InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)/p-1 CC(C)CCCC(C)CCCC(C)CCCC(C)C([O-])=O chebi:77268 PAHGJZDQXIOYTH-UHFFFAOYSA-M MNXM3344 prostaglandin E1 C20H33O5 -1 353.4736 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,19+/m0/s1 CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O chebi:57397 GMVPRGQOIOIIMI-DWKJAMRDSA-M MNXM3345 protopine C20H19NO5 0 353.3686 InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 CN1CCc2cc3OCOc3cc2C(=O)Cc2ccc3OCOc3c2C1 chebi:16415 GPTFURBXHJWNHR-UHFFFAOYSA-N MNXM3346 pseudobaptigenin C16H9O5 -1 281.2402 InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2/p-1 [O-]c1ccc2c(c1)occ(-c1ccc3OCOc3c1)c2=O chebi:78327 KNJNBKINYHZUGC-UHFFFAOYSA-M MNXM3347 pyruvate oxime C3H4NO3 -1 102.0693 InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/p-1/b4-2- CC(=NO)C([O-])=O chebi:57487 MVGBKLTYYAYYGY-RQOWECAXSA-M MNXM3348 quercetin 3,4'-bissulfate C15H7O13S2 -3 459.34 InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3 Oc1cc(ccc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O chebi:58353 MUUFJLJGMRBUTO-UHFFFAOYSA-K MNXM3350 an S-substituted glutathione C10H15N3O6SR -1 [NH3+][C@@H](CCC(=O)N[C@@H](CS[*])C(=O)NCC([O-])=O)C([O-])=O chebi:90779 MNXM3351 reticulinylium C19H22NO4 1 328.3817 InChI=1S/C19H21NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22)/p+1 COc1ccc(CC2=[N+](C)CCc3cc(OC)c(O)cc23)cc1O chebi:18363 ZALYXKJOOUDZCC-UHFFFAOYSA-O MNXM3352 Iodopsin C20H28R 0 C/C(/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=[*] chebi:5949 MNXM3353 rifamycin B(2-) C39H47NO14 -2 753.7899 InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/p-2/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1 CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(OCC([O-])=O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C chebi:58306 SQTCRTQCPJICLD-KTQDUKAHSA-L MNXM3354 Rifamycin W C35H44NO11 -1 654.7245 InChI=1S/C35H45NO11/c1-14-9-8-10-15(2)35(47)36-22-12-23(38)24-25(32(44)20(7)33(45)26(24)34(22)46)28(40)16(3)11-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-45H,13H2,1-7H3,(H,36,47)/p-1/b9-8+,15-10-,16-11+/t14-,17+,18+,19-,21+,27-,29+,30-,31+/m0/s1 C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O chebi:32099 PHKOJKSYBBXXED-OCENJLCRSA-M MNXM3355 rosmarinic acid C18H15O8 -1 359.3074 InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+ Oc1ccc(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O chebi:17226 DOUMFZQKYFQNTF-ZZXKWVIFSA-M MNXM3356 salicin-6-phosphate C13H17O10P -2 364.2429 InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/p-2/t9-,10-,11+,12-,13-/m1/s1 OCc1ccccc1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O chebi:64794 FSJKOMDYZYBBLV-UJPOAAIJSA-L MNXM3357 scopoletin C10H8O4 0 192.1681 InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 COc1cc2ccc(=O)oc2cc1O chebi:17488 RODXRVNMMDRFIK-UHFFFAOYSA-N MNXM3358 senecionine C18H26NO5 1 336.4022 InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/p+1/b12-4-/t11-,14-,15-,18-/m1/s1 [H]\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[NH+]3CC[C@@]([H])(OC1=O)[C@@]23[H] chebi:77617 HKODIGSRFALUTA-JTLQZVBZSA-O MNXM3359 (24R)-ethylcholest-5-en-3beta-ol C29H50O 0 414.7067 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C chebi:27693 KZJWDPNRJALLNS-VJSFXXLFSA-N MNXM3360 starch (amylose) NA NA NA reactome:189075 NA MNXM3361 Strdnccoa C39H58N7O17P3S -4 NA bigg:strdnccoa NA MNXM3362 strictosidine aglycone(1+) C21H25N2O4 1 369.4337 InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/p+1/t12-,15+,18+,21-/m1/s1 [H][C@@]1(C[C@H]2[C@@H](C=C)[C@H](O)OC=C2C(=O)OC)[NH2+]CCc2c1[nH]c1ccccc21 chebi:58012 HXLWDALZXJIPSY-LPIRWUFSSA-O MNXM3363 taurocyamine C3H9N3O3S 0 167.187 InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9) NC(=[NH2+])NCCS([O-])(=O)=O chebi:58064 JKLRIMRKZBSSED-UHFFFAOYSA-N MNXM3364 tetracenomycin B3 C21H13O8 -1 393.3237 InChI=1S/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)/p-1 COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C([O-])=O)c(O)cc4cc3C(=O)c2c1 chebi:32200 NSKLWYCTXNPUBB-UHFFFAOYSA-M MNXM3365 tetracenomycin F1 C20H13O7 -1 365.3136 InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)/p-1 Cc1c(C([O-])=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12 chebi:74931 BJSNGVYBQJIGRT-UHFFFAOYSA-M MNXM3367 L-tetrahomomethionine C9H19NO2S 0 205.318 InChI=1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)/t8-/m0/s1 CSCCCCCC[C@H]([NH3+])C([O-])=O chebi:134634 NBXNZQFZGOQQPE-QMMMGPOBSA-N MNXM3368 Tetrahydrocorticosterone C21H34O4 0 350.4923 InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,17+,19-,20+,21+/m1/s1 [H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C chebi:9481 RHQQHZQUAMFINJ-DTDWNVJFSA-N MNXM3369 tetrahydropalmatine C21H25NO4 0 355.4275 InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 [H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(OC)cc21 chebi:16563 AEQDJSLRWYMAQI-KRWDZBQOSA-N MNXM3370 thioglycolate(1-) C2H3O2S -1 91.11 InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1 [O-]C(=O)CS chebi:30066 CWERGRDVMFNCDR-UHFFFAOYSA-M MNXM3372 thymine, uracil NA NA NA reactome:500438 NA MNXM3375 9-ribosyl-trans-zeatin 5'-phosphate C15H20N5O8P -2 429.3229 InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/p-2/b8-2+/t9-,11-,12-,15-/m1/s1 C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:87947 IRILMCCKFANGJQ-HNNGNKQASA-L MNXM3376 triacetate lactone C6H6O3 0 126.11 InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 Cc1cc(O)cc(=O)o1 chebi:16458 NSYSSMYQPLSPOD-UHFFFAOYSA-N MNXM3377 trichodiene C15H24 0 204.3511 InChI=1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15+/m1/s1 CC1=CC[C@](C)(CC1)[C@@]1(C)CCCC1=C chebi:15861 YFLSTROSSKYYNK-CABCVRRESA-N MNXM3378 L-trihomomethionine C8H17NO2S 0 191.291 InChI=1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m0/s1 CSCCCCC[C@H]([NH3+])C([O-])=O chebi:134633 UKDJCWUSWYBRDM-ZETCQYMHSA-N MNXM3379 UDP-alpha-D-6-sulfoquinovose C15H21N2O19P2S -3 627.343 InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O chebi:60009 FQANCGQCBCUSMI-JZMIEXBBSA-K MNXM3382 pentanoate C5H9O2 -1 101.1243 InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1 CCCCC([O-])=O chebi:31011 NQPDZGIKBAWPEJ-UHFFFAOYSA-M MNXM3383 vanillylmandelic acid C9H9O5 -1 197.1653 InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1 COc1cc(ccc1O)C(O)C([O-])=O chebi:20106 CGQCWMIAEPEHNQ-UHFFFAOYSA-M MNXM3385 (2R,3S)-catechin C15H14O6 0 290.2681 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 chebi:15600 PFTAWBLQPZVEMU-DZGCQCFKSA-N MNXM3386 maackiain C16H12O5 0 284.2635 InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2 [H]C12COc3cc(O)ccc3C1([H])Oc1cc3OCOc3cc21 chebi:73029 HUKSJTUUSUGIDC-UHFFFAOYSA-N MNXM3387 (S)-usnate C18H14O7 -2 342.3007 InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/p-2/t18-/m1/s1 CC(=O)C1=C([O-])C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@]2(C)C1=O chebi:57266 WEYVVCKOOFYHRW-GOSISDBHSA-L MNXM3388 (13E)-labda-7,13-dien-15-ol C20H34O 0 290.4834 InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18,21H,6-7,9-10,12-14H2,1-5H3/b15-11+/t17-,18-,20+/m0/s1 [H][C@]1(CC\C(C)=C\CO)C(C)=CC[C@@]2([H])C(C)(C)CCC[C@]12C chebi:63683 KPOGKOXAZMFZNM-ATPOGHATSA-N MNXM3389 (1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate C19H23O6 -1 347.3829 InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b11-3+,16-6-/t12-,13-,19-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)[C@@]2([H])CCC(=O)C(\C)=C\C=C(/O)C([O-])=O chebi:63690 HRJXKKSJPNWKCP-UNXDAHLPSA-M MNXM3390 (1R,2S)-naphthalene 1,2-oxide C10H8O 0 144.1699 InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m0/s1 O1[C@H]2C=Cc3ccccc3[C@@H]12 chebi:33998 XQIJIALOJPIKGX-VHSXEESVSA-N MNXM3391 (1R,4S)-1-hydroxylimonen-2-one C10H16O2 0 168.2328 InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m0/s1 CC(=C)[C@H]1CC[C@@](C)(O)C(=O)C1 chebi:50245 JEQLRDRDFLXSHY-WCBMZHEXSA-N MNXM3392 (1R,5R)-sabinene C10H16 0 136.234 InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1 [H][C@]12C[C@]1(CCC2=C)C(C)C chebi:50029 NDVASEGYNIMXJL-NXEZZACHSA-N MNXM3393 (1S,4aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene C12H20 0 164.2872 InChI=1S/C12H20/c1-10-6-5-9-12(2)8-4-3-7-11(10)12/h3,7,10-11H,4-6,8-9H2,1-2H3/t10-,11?,12+/m0/s1 C[C@H]1CCC[C@@]2(C)CCC=CC12 chebi:61680 HDVGBFCTHLFNEE-ASKATJPDSA-N MNXM3394 (1S,5S)-beta-pinene C10H16 0 136.234 InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 CC1(C)[C@@H]2C[C@H]1C(=C)CC2 chebi:28359 WTARULDDTDQWMU-IUCAKERBSA-N MNXM3395 (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA C48H76N7O20P3S -4 1196.14 InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 [H][C@@](C)(CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:87702 SZBMUAIJWNJARR-UIZKVWQNSA-J MNXM3396 (2S)-bornyl diphosphate C10H17O7P2 -3 311.1869 InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7?,8-,10?/m0/s1 [H][C@@]1(CC2CCC1(C)C2(C)C)OP([O-])(=O)OP([O-])([O-])=O chebi:57293 VZPAJODTZAAANV-ZCUBBSJVSA-K MNXM3397 (2Z)-5-isopropyl-2-methylhexa-2,5-dienal C10H16O 0 152.2334 InChI=1S/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5- CC(C)C(=C)C\C=C(\C)C=O chebi:17546 KDMDLRXLBMMBSU-UITAMQMPSA-N MNXM3398 (3R,6R)-6-hydroxy-3-isopropenylheptanoate C10H17O3 -1 185.2407 InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9-/m1/s1 C[C@@H](O)CC[C@H](CC([O-])=O)C(C)=C chebi:64225 NQYDFAGFKCSWGI-RKDXNWHRSA-M MNXM3399 (3Z)-hex-3-en-1-ol C6H12O 0 100.1589 InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3- CC\C=C/CCO chebi:28857 UFLHIIWVXFIJGU-ARJAWSKDSA-N MNXM3400 (4R,7R)-4-isopropenyl-7-methyloxepan-2-one C10H16O2 0 168.2328 InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 C[C@@H]1CC[C@H](CC(=O)O1)C(C)=C chebi:228 DNWZWUWUDAGNJB-RKDXNWHRSA-N MNXM3401 (6E)-8-oxolinalool C10H16O2 0 168.2328 InChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,8,12H,1,5,7H2,2-3H3/b9-6+ C\C(C=O)=C/CCC(C)(O)C=C chebi:64259 HRVZNWRZLYDLBU-RMKNXTFCSA-N MNXM3402 (7R)-7-(4-carboxybutanamido)cephalosporanate C15H16N2O8S -2 384.362 InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/p-2/t11-,14-/m1/s1 [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC([O-])=O)C([O-])=O chebi:58693 IXUSDMGLUJZNFO-BXUZGUMPSA-L MNXM3403 (3E,6E)-alpha-farnesene C15H24 0 204.3511 InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+ CC(C)=CCC\C(C)=C\C\C=C(/C)C=C chebi:10280 CXENHBSYCFFKJS-VDQVFBMKSA-N MNXM3406 (R)-3-[(R)-3-hydroxybutanoyloxy]butanoate C8H13O5 -1 189.1864 InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/p-1/t5-,6-/m1/s1 C[C@@H](O)CC(=O)O[C@H](C)CC([O-])=O chebi:10979 RILHUWWTCSDPAN-PHDIDXHHSA-M MNXM3408 (R)-3-(indol-3-yl)-2-oxobutanoate C12H10NO3 -1 216.2132 InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/p-1/t7-/m1/s1 C[C@@H](C(=O)C([O-])=O)c1c[nH]c2ccccc12 chebi:91180 VSANSNPZLCXLRK-SSDOTTSWSA-M MNXM3410 (S)-alpha-terpineol C10H18O 0 154.2493 InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1 [H][C@@]1(CCC(C)=CC1)C(C)(C)O chebi:128 WUOACPNHFRMFPN-SECBINFHSA-N MNXM3411 (S)-carnitinyl-CoA C28H46N8O18P3S -3 907.696 InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-3/t16-,17+,21+,22+,23-,27+/m0/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[N+](C)(C)C chebi:62047 BBRISSLDTUHWKG-ZORKKWTOSA-K MNXM3412 (S)-norlaudanosoline C16H18NO4 1 288.3179 InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1/t12-/m0/s1 Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1O chebi:28651 ABXZOXDTHTTZJW-LBPRGKRZSA-O MNXM3413 (S,S)-butane-2,3-diol C4H10O2 0 90.121 InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1 C[C@H](O)[C@H](C)O chebi:16812 OWBTYPJTUOEWEK-IMJSIDKUSA-N MNXM3414 2-aminoprop-2-enoate C3H5NO2 0 87.0773 InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) [NH3+]C(=C)C([O-])=O chebi:76565 UQBOJOOOTLPNST-UHFFFAOYSA-N MNXM3415 (Z)-3-aminoperacrylic acid C3H5NO3 0 103.0767 InChI=1S/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1- N\C=C/C(=O)OO chebi:59892 WQKGFGLGYOHJOG-UPHRSURJSA-N MNXM3416 1,2-epoxypropane C3H6O 0 58.0791 InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3 [H]C1(C)CO1 chebi:38685 GOOHAUXETOMSMM-UHFFFAOYSA-N MNXM3418 1,6-bis-O-galloyl-beta-D-glucose C20H20O14 0 484.3644 InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1 O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O chebi:15723 LYGRISUQIZNHGM-IVABAYMNSA-N MNXM3419 1,8-cineole C10H18O 0 154.2493 InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+ C[C@@]12CC[C@@H](CC1)C(C)(C)O2 chebi:27961 WEEGYLXZBRQIMU-WAAGHKOSSA-N MNXM3420 1-(5-phosphoribosyl)imidazole-4-acetate C10H12N2O9P -3 335.1857 InChI=1S/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/p-3/t6-,8-,9-,10?/m1/s1 O[C@H]1[C@@H](O)C(O[C@@H]1COP([O-])([O-])=O)n1cnc(CC([O-])=O)c1 chebi:57903 RDQUQBHPMYFYMX-XIWVQZPPSA-K MNXM3421 1-O-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine C6H12NO7PR2 0 [NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])OC([*])=O chebi:60520 MNXM3422 1-guanidiniumyl-1-deoxy-scyllo-inositol(1+) C7H16N3O5 1 222.2185 InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,5-,6- NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O chebi:58016 LXQDZCCPYLOHOJ-CDRYSYESSA-O MNXM3423 Chloroxanthin C40H60O 0 556.9038 InChI=1S/C40H60O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17,19-21,23-27,29-30,41H,13,16,18,22,28,31-32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O chebi:80158 IWZRTQIXVDXLNL-PZKADDIDSA-N MNXM3424 1-O-(1Z-alkenyl)-2-acyl-sn-glycerol C6H8O4R2 0 OC[C@@H](CO\C=C/[*])OC([*])=O chebi:77296 MNXM3426 1-tetradecanoyl-sn-glycerol 3-phosphate C17H33O7P -2 380.4146 InChI=1S/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)/p-2/t16-/m1/s1 CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O chebi:72683 FAZBDRGXCKPVJU-MRXNPFEDSA-L MNXM3427 all-trans-10'-apo-beta-carotenal C27H36O 0 376.5741 InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15+ [H]C(=O)\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C chebi:53153 PJEHRCCPERVGEC-FLHUAPOTSA-N MNXM3428 10fthf5glu C40H45N11O19 -6 NA bigg:10fthf5glu NA MNXM3429 10fthf6glu C45H51N12O22 -7 NA bigg:10fthf6glu NA MNXM3431 10methyl stearyoyl-ACP C30H57N2O8PRS -1 NA seed:cpd16000 MNXM3432 5beta-dihydrocorticosterone C21H32O4 0 348.4764 InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-17,19,22,24H,3-11H2,1-2H3/t12-,14+,15+,16-,17+,19-,20+,21+/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C)C(=O)CO chebi:86381 CTTOFMJLOGMZRN-BBWLNIHDSA-N MNXM3433 16alpha-hydroxyprogesterone C21H30O3 0 330.4611 InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m1/s1 [H][C@@]12C[C@@H](O)[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:15826 LOVNYFVWYTXDRE-RMWFXKKMSA-N MNXM3434 1D-1-guanidiniumyl-1-deoxy-3-dehydro-scyllo-inositol(1+) C7H14N3O5 1 220.2026 InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,6-/m0/s1 NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O chebi:58291 MMPAYJAQJWVMJV-URDJKYRMSA-O MNXM3435 2,2',3-trihydroxydiphenyl ether C12H8O4 -2 216.1906 InChI=1S/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H/p-2 Oc1cccc(Oc2ccccc2[O-])c1[O-] chebi:79174 XEAZDMSYJLCYDK-UHFFFAOYSA-L MNXM3436 2,2-bis(4-hydroxyphenyl)-1-propanol C15H16O3 0 244.2857 InChI=1S/C15H16O3/c1-15(10-16,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9,16-18H,10H2,1H3 CC(CO)(c1ccc(O)cc1)c1ccc(O)cc1 chebi:33613 HHOUSCIEKLBSGQ-UHFFFAOYSA-N MNXM3437 2,3,5-trihydroxytoluene C7H8O3 0 140.1366 InChI=1S/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3 Cc1cc(O)cc(O)c1O chebi:17185 GIGNQZIJYUEWTI-UHFFFAOYSA-N MNXM3439 2,4,5-trichlorocyclohexa-2,5-dien-1-ol C6H5Cl3O 0 199.462 InChI=1S/C6H5Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-3,6,10H OC1C=C(Cl)C(Cl)C=C1Cl chebi:28989 KRQUJBMPSDPYMT-UHFFFAOYSA-N MNXM3440 2,4,6-trinitrotoluene C7H5N3O6 0 227.1311 InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O chebi:46053 SPSSULHKWOKEEL-UHFFFAOYSA-N MNXM3441 2-(2-methylthio)ethylmalate C7H10O5S -2 206.217 InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2 CSCCC(O)(CC([O-])=O)C([O-])=O chebi:58816 FZNWJRXTACKOPU-UHFFFAOYSA-L MNXM3442 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate C14H9O8 -1 305.217 InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/p-1 Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1 chebi:57628 GRXIELRCPYIEQI-UHFFFAOYSA-M MNXM3443 2-(3-methylthio)propylmalate C8H12O5S -2 220.244 InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2 CSCCCC(O)(CC([O-])=O)C([O-])=O chebi:58817 WLOKFRZXOVZGIN-UHFFFAOYSA-L MNXM3446 2-Acyl-sn-glycero-3-phosphoethanolamine tetradecanoyl C19H40NO7P 0 425 NA seed:cpd15337 MNXM3447 2-Acyl-sn-glycero-3-phosphoethanolamine (n-C14:1) C19H38NO7P1 0 NA bigg:2agpe141 NA MNXM3448 2-Acyl-sn-glycero-3-phosphoethanolamine (n-C16:1) C21H42NO7P1 0 NA bigg:2agpe161 NA MNXM3449 2-Acyl-sn-glycero-3-phosphoethanolamine (n-C18:1) C23H46NO7P1 0 NA bigg:2agpe181 NA MNXM3450 2-Acyl-sn-glycero-3-phosphoglycerol (n-C12:0) C18H36O9P1 -1 NA bigg:2agpg120 NA MNXM3452 2-Acyl-sn-glycero-3-phosphoglycerol (n-C14:1) C20H38O9P1 -1 NA bigg:2agpg141 NA MNXM3453 2-Acyl-sn-glycero-3-phosphoglycerol (n-C16:1) C22H42O9P1 -1 NA bigg:2agpg161 NA MNXM3455 2-Acyl-sn-glycero-3-phosphoglycerol (n-C18:1) C24H46O9P1 -1 NA bigg:2agpg181 NA MNXM3456 2-amino-4,6-dinitrotoluene C7H7N3O4 0 197.1482 InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3 Cc1c(N)cc(cc1[N+]([O-])=O)[N+]([O-])=O chebi:19452 IEEJAAUSLQCGJH-UHFFFAOYSA-N MNXM3458 2-chlorobenzoate C7H4ClO2 -1 155.559 InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 [O-]C(=O)c1ccccc1Cl chebi:28303 IKCLCGXPQILATA-UHFFFAOYSA-M MNXM3459 2-dehydro-3-deoxy-D-fuconate C6H9O5 -1 161.1332 InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m1/s1 C[C@@H](O)[C@H](O)CC(=O)C([O-])=O chebi:58378 FRIWJYNKZPJVRL-QWWZWVQMSA-M MNXM3460 2-deoxy-D-gluconate C6H11O6 -1 179.1485 InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4-,6+/m1/s1 OC[C@@H](O)[C@@H](O)[C@H](O)CC([O-])=O chebi:57653 PALQXFMLVVWXFD-KODRXGBYSA-M MNXM3461 3-Carboxy-2-hydroxymuconate semialdehyde C7H4O6 -2 184.1042 InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b2-1-,5-4- [H]\C(C=O)=C(/[H])\C(\C([O-])=O)=C(\O)C([O-])=O seed:cpd02732 QTJJMXJJLLAWNP-OIFXTYEKSA-L MNXM3463 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate C12H9O6 -1 249.1968 InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/b7-3-,9-5+ O\C(=C\C=C/C(=O)Oc1ccccc1O)C([O-])=O chebi:19327 CULGWEQEASHZHP-NINQLNBYSA-M MNXM3465 2-hydroxy-7-methyl-6-oxo-(2E,4E)-octadienoate C9H11O4 -1 183.1818 InChI=1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/p-1/b4-3-,8-5+ CC(C)C(=O)\C=C/C=C(/O)C([O-])=O chebi:79380 OEUMAONYVQQDBW-HMRFFJRGSA-M MNXM3466 3-(7-chloroindol-3-yl)-2-iminopropanoate C11H9ClN2O2 0 236.654 InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16) [O-]C(=O)C(=[NH2+])Cc1c[nH]c2c(Cl)cccc12 chebi:59194 RZLZHCIMBPNTHP-UHFFFAOYSA-N MNXM3467 2-methylbutyronitrile C5H9N 0 83.1317 InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3 CCC(C)C#N chebi:61669 RCEJCSULJQNRQQ-UHFFFAOYSA-N MNXM3468 2-nitrophenol C6H4NO3 -1 138.1014 InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H/p-1 [O-]c1ccccc1[N+]([O-])=O chebi:57703 IQUPABOKLQSFBK-UHFFFAOYSA-M MNXM3469 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose C12H17O10 -1 321.2579 InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/p-1/t3-,4-,6-,7+,8+,9+,11+,12+/m0/s1 C[C@@H]1O[C@@H](O)[C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O chebi:62478 PBUKNNGDHZLXKG-UYKOWFBBSA-M MNXM3470 2-O-(6-phospho-alpha-D-mannosyl)-D-glycerate C9H14O12P -3 345.1757 InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9+/m1/s1 OC[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O chebi:60331 BOLXAGHGKNGVBE-MTXRGOKVSA-K MNXM3472 21-deoxycortisol C21H30O4 0 346.4605 InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17?,18+,19-,20-,21-/m0/s1 [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:28697 LCZBQMKVFQNSJR-AVOSZYNGSA-N MNXM3473 3,4-dihydroxymandelic acid C8H7O5 -1 183.1387 InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/p-1 OC(C([O-])=O)c1ccc(O)c(O)c1 chebi:27637 RGHMISIYKIHAJW-UHFFFAOYSA-M MNXM3474 3,4-dihydroxyphthalate(2-) C8H4O6 -2 196.1149 InChI=1S/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)/p-2 Oc1ccc(C([O-])=O)c(C([O-])=O)c1O chebi:58137 QXGJCWSBOZXWOV-UHFFFAOYSA-L MNXM3475 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestanoate NA NA NA reactome:193757 NA MNXM3476 3-(3,4-dihydroxyphenyl)propanoate C9H9O4 -1 181.1659 InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)/p-1 Oc1ccc(CCC([O-])=O)cc1O chebi:58744 DZAUWHJDUNRCTF-UHFFFAOYSA-M MNXM3477 3-hydroxyaminophenol C6H7NO2 0 125.1253 InChI=1S/C6H7NO2/c8-6-3-1-2-5(4-6)7-9/h1-4,7-9H ONc1cccc(O)c1 chebi:50446 NAKOPKHXTPVJIZ-UHFFFAOYSA-N MNXM3478 3-(uracil-1-yl)-L-alanine zwitterion C7H9N3O4 0 199.1641 InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1 [NH3+][C@@H](Cn1ccc(=O)[nH]c1=O)C([O-])=O chebi:57543 FACUYWPMDKTVFU-BYPYZUCNSA-N MNXM3479 3-butynoate C4H3O2 -1 83.066 InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)/p-1 [O-]C(=O)CC#C chebi:62211 KKAHGSQLSTUDAV-UHFFFAOYSA-M MNXM3480 3-carboxy-1-hydroxypropylthiamine diphosphate C16H21N4O10P2S -3 523.373 InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p-3 Cc1c(CCOP([O-])(=O)OP([O-])([O-])=O)sc(C(O)CCC([O-])=O)[n+]1Cc1cnc(C)nc1N chebi:1463 ZWUKRGPVMMTMAF-UHFFFAOYSA-K MNXM3482 3-dehydro-2-deoxy-D-gluconate C6H9O6 -1 177.1326 InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/p-1/t4-,6+/m1/s1 OC[C@@H](O)[C@@H](O)C(=O)CC([O-])=O chebi:57839 CNLFCQPCBQQMHK-XINAWCOVSA-M MNXM3483 3-dehydro-L-threonate C4H5O5 -1 133.08 InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m1/s1 OCC(=O)[C@@H](O)C([O-])=O chebi:57958 SCSGVVIUUUPOOJ-GSVOUGTGSA-M MNXM3484 3-ethylcatechol C8H10O2 0 138.1638 InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3 CCc1cccc(O)c1O chebi:16572 UUCQGNWZASKXNN-UHFFFAOYSA-N MNXM3485 phlorisovalerophenone C11H14O4 0 210.2265 InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3 CC(C)CC(=O)c1c(O)cc(O)cc1O chebi:15951 VSDWHZGJGWMIRN-UHFFFAOYSA-N MNXM3486 3-methylbenzyl alcohol C8H10O 0 122.1644 InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3 Cc1cccc(CO)c1 chebi:27995 JJCKHVUTVOPLBV-UHFFFAOYSA-N MNXM3487 3-O-alpha-L-mycarosylerythronolide B C28H50O10 0 546.6906 InChI=1S/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3/t13-,14+,15+,16+,17-,18+,19-,20+,22+,23+,24-,25+,27-,28-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C chebi:28343 WWWXDCNRNMZGEN-UPOWUTDQSA-N MNXM3488 3-oxo-5beta-cholan-24-oate C24H37O3 -1 373.5493 InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O chebi:11867 KIQFUORWRVZTHT-OPTMKGCMSA-M MNXM3490 3-oxoglycyrrhetinate C30H43O4 -1 467.6606 InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1 [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O chebi:57760 QGWDYPREORDRIT-LPXJIFNVSA-M MNXM3491 3-Oxooctadecanoyl-[acyl-carrier protein] C29H53N2O9PRS -1 NA seed:cpd15377 MNXM3492 3-phosphooligonucleotides NA seed:cpd22082 MNXM3493 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanate C24H37O5 -1 405.5481 InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O chebi:11893 RHCPKKNRWFXMAT-RRWYKFPJSA-M MNXM3494 3beta-hydroxy-5alpha-pregnane-20-one C21H34O2 0 318.4935 InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O chebi:11909 AURFZBICLPNKBZ-FZCSVUEKSA-N MNXM3495 4,4'-diapophytoene C30H48 0 408.7021 InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9+,27-17+,28-18+,29-23+,30-24+ [H]C(=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)CCC=C(C)CCC=C(C)C chebi:62736 NXJJBCPAGHGVJC-MAYJZIKRSA-N MNXM3497 4-amino-2,6-dinitrotoluene C7H7N3O4 0 197.1482 InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3 Cc1c(cc(N)cc1[N+]([O-])=O)[N+]([O-])=O chebi:77424 KQRJATLINVYHEZ-UHFFFAOYSA-N MNXM3498 4-Methylene-2-oxoglutarate C6H4O5 -2 156.0941 InChI=1S/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h1-2H2,(H,8,9)(H,10,11)/p-2 [O-]C(=O)C(=C)CC(=O)C([O-])=O chebi:1898 OARCEFMISOKEKI-UHFFFAOYSA-L MNXM3500 4-methylbenzyl alcohol C8H10O 0 122.1644 InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3 Cc1ccc(CO)cc1 chebi:1895 KMTDMTZBNYGUNX-UHFFFAOYSA-N MNXM3501 5,6-dihydroxy-3-methyl-5,6-dihydroquinolin-2(1H)-one C10H11NO3 0 193.1992 InChI=1S/C10H11NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,8-9,12-13H,1H3,(H,11,14) Cc1cc2C(O)C(O)C=Cc2[nH]c1=O chebi:17143 SQVOTYNRTIAIBT-UHFFFAOYSA-N MNXM3502 5,6-dihydroxy-3-methylquinolin-2(1H)-one C10H9NO3 0 191.1834 InChI=1S/C10H9NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,12-13H,1H3,(H,11,14) Cc1cc2c(O)c(O)ccc2[nH]c1=O chebi:16937 IYHQVDIUZANYNW-UHFFFAOYSA-N MNXM3503 5,6alpha-epoxy-5alpha-cholestan-3beta-ol C27H46O2 0 402.6529 InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:49305 PRYIJAGAEJZDBO-ZEQHCUNVSA-N MNXM3504 5,6beta-epoxy-5beta-cholestan-3beta-ol C27H46O2 0 402.6529 InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:28164 PRYIJAGAEJZDBO-DTLXENBRSA-N MNXM3506 (E)-5-hydroxyconiferaldehyde C10H10O4 0 194.184 InChI=1S/C10H10O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-6,12-13H,1H3/b3-2+ COc1cc(\C=C\C=O)cc(O)c1O chebi:31134 IEHPLRVWOHZKCS-NSCUHMNNSA-N MNXM3507 5-hydroxyferulic acid C10H9O5 -1 209.176 InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/p-1/b3-2+ COc1cc(C=CC([O-])=O)cc(O)c1O chebi:20582 YFXWTVLDSKSYLW-NSCUHMNNSA-M MNXM3508 5-hydroxykynurenamine C9H13N2O2 1 181.2112 InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2/p+1 Nc1ccc(O)cc1C(=O)CC[NH3+] chebi:62214 JANBBPTXDKFOQR-UHFFFAOYSA-O MNXM3509 5-methylcytosine C5H7N3O 0 125.1286 InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) Cc1c[nH]c(=O)nc1N chebi:27551 LRSASMSXMSNRBT-UHFFFAOYSA-N MNXM3510 (E)-5-methylthiopentanaldoxime C6H13NOS 0 147.239 InChI=1S/C6H13NOS/c1-9-6-4-2-3-5-7-8/h5,8H,2-4,6H2,1H3/b7-5+ CSCCCC\C=N\O chebi:134682 KNFFJJFEYQLINT-FNORWQNLSA-N MNXM3511 5-oxo-D-prolinate C5H6NO3 -1 128.1066 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m1/s1 [O-]C(=O)[C@H]1CCC(=O)N1 chebi:57948 ODHCTXKNWHHXJC-GSVOUGTGSA-M MNXM3514 5beta-scymnol sulfate(1-) C27H47O9S -1 547.722 InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/p-1/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C)[C@H](C)CC[C@@H](O)C(CO)COS([O-])(=O)=O chebi:58808 JKUSPYUETNXNRO-JWBDLDPOSA-M MNXM3515 a N(6)-alkylaminopurine C5H4N5R 0 [*]Nc1ncnc2[nH]cnc12 chebi:17524 MNXM3516 6-demethylsterigmatocystin C17H10O6 0 310.2577 InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1 [H][C@]12OC=C[C@@]1([H])c1c(O2)cc(O)c2c1oc1cccc(O)c1c2=O chebi:18236 RQQOEIJLJPCYJR-BWKAKNAASA-N MNXM3517 (E)-6-methylthiohexanaldoxime C7H15NOS 0 161.265 InChI=1S/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h6,9H,2-5,7H2,1H3/b8-6+ CSCCCCC\C=N\O chebi:134681 OKKDZUZMZMLOGY-SOFGYWHQSA-N MNXM3518 6-O-alpha-D-glucopyranosyl-D-fructofuranose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:18394 PVXPPJIGRGXGCY-TZLCEDOOSA-N MNXM3519 7-hydroxyisoflavone C15H9O3 -1 237.2307 InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H/p-1 [O-]c1ccc2c(c1)occ(-c1ccccc1)c2=O chebi:77616 WMKOZARWBMFKAS-UHFFFAOYSA-M MNXM3520 (E)-7-methylthioheptanaldoxime C8H17NOS 0 175.292 InChI=1S/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3/b9-7+ CSCCCCCC\C=N\O chebi:134683 LLTRNSKZFVUNLQ-VQHVLOKHSA-N MNXM3521 (E)-8-methylthiooctanaldoxime C9H19NOS 0 189.318 InChI=1S/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h8,11H,2-7,9H2,1H3/b10-8+ CSCCCCCCC\C=N\O chebi:134684 XKNUDVRSFJJTNT-CSKARUKUSA-N MNXM3522 8-O-methylsterigmatocystin C19H14O6 0 338.3109 InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1 [H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(OC)c1c2=O chebi:18171 JKUJKKGMOZDDJV-ZRNGKTOUSA-N MNXM3523 (E)-9-methylthiononanaldoxime C10H21NOS 0 203.345 InChI=1S/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h9,12H,2-8,10H2,1H3/b11-9+ CSCCCCCCCC\C=N\O chebi:134685 AOYJXBVIPWAMOG-PKNBQFBNSA-N MNXM3524 abieta-7,13-dien-18,18-diol C20H32O2 0 304.4669 InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-18,21-22H,5-6,8-11H2,1-4H3/t16-,17+,19+,20+/m0/s1 [H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)O)C(C)C chebi:63668 CPTVDNMRGYWJCH-ONCXSQPRSA-N MNXM3526 acetylsalicylate C9H7O4 -1 179.15 InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1 CC(=O)Oc1ccccc1C([O-])=O chebi:13719 BSYNRYMUTXBXSQ-UHFFFAOYSA-M MNXM3528 monocarboxylates transported by SLC5A8 NA NA NA reactome:429739 NA MNXM3529 adenosine 5'-phosphoramidate(1-) C10H14N6O6P -1 345.2291 InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/p-1/t4-,6-,7-,10-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(N)([O-])=O)[C@@H](O)[C@H]1O chebi:57890 LDEMREUBLBGZBO-KQYNXXCUSA-M MNXM3530 Phoenicoxanthin C40H52O3 0 580.8391 InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t37-/m0/s1 C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C chebi:80216 OOUTWVMJGMVRQF-NWYYEFBESA-N MNXM3531 albendazole C12H15N3O2S 0 265.331 InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 chebi:16664 HXHWSAZORRCQMX-UHFFFAOYSA-N MNXM3532 albendazole S-oxide C12H15N3O3S 0 281.331 InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1 chebi:16959 VXTGHWHFYNYFFV-UHFFFAOYSA-N MNXM3534 alpha,alpha'-trehalose 6-mycolate C44H82O13 0 819.1141 InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32?,33?,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1 CCCCCCCCCCCCCCC(C(O)CCCCCCC\C=C\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:18234 DIYJLQPZULMTGY-HNBCZZSGSA-N MNXM3535 alpha-D-mannoside chebi:27535 MNXM3536 alpha-L-rhamnopyranose C6H12O5 0 164.1565 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1 C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O chebi:27907 SHZGCJCMOBCMKK-HGVZOGFYSA-N MNXM3537 alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11')-N-acyl-sphing-4-enine C56H95N3O31R -1 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:58665 MNXM3538 androsta-1,4-diene-3,17-dione C19H24O2 0 284.3927 InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C chebi:40799 LUJVUUWNAPIQQI-QAGGRKNESA-N MNXM3539 aphidicolan-16beta-ol C20H34O 0 290.4834 InChI=1S/C20H34O/c1-17(2)8-5-9-18(3)16(17)7-6-14-12-15-13-20(14,18)11-10-19(15,4)21/h14-16,21H,5-13H2,1-4H3/t14-,15+,16-,18-,19+,20-/m0/s1 [H][C@]12C[C@]3([H])C[C@]1(CC[C@@]3(C)O)[C@@]1(C)CCCC(C)(C)[C@]1([H])CC2 chebi:29519 ODCPNBCPLWJVQI-AEVHBADWSA-N MNXM3540 L-Arg, CySS-, L-Lys NA NA NA reactome:379430 NA MNXM3542 benzylamine C7H10N 1 108.1605 InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2/p+1 [NH3+]Cc1ccccc1 chebi:225238 WGQKYBSKWIADBV-UHFFFAOYSA-O MNXM3543 beta-D-fructofuranosyl alpha-D-mannopyranoside C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O chebi:51833 CZMRCDWAGMRECN-VJRJJCRKSA-N MNXM3544 beta-D-GalNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-GalNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group C45H69N2O36R -2 CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](-*)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)[C@@H]2NC(C)=O)O[C@@H]1C([O-])=O chebi:63511 MNXM3545 beta-D-GalNAc4S-(1->4)-beta-D-IdoA2S-(1->3)-beta-D-GalNAc4S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group C45H66N2O45S3R -5 CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](OS([O-])(=O)=O)[C@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](-*)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)O[C@H](CO)[C@@H]2OS([O-])(=O)=O)O[C@@H]1C([O-])=O chebi:63519 MNXM3546 beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Xylp C31H49NO29S -2 931.776 InChI=1S/C31H51NO29S/c1-6(36)32-11-15(40)21(61-62(49,50)51)9(4-35)55-28(11)59-24-16(41)18(43)29(60-25(24)26(46)47)57-23-14(39)8(3-34)54-31(20(23)45)58-22-13(38)7(2-33)53-30(19(22)44)56-10-5-52-27(48)17(42)12(10)37/h7-25,27-31,33-35,37-45,48H,2-5H2,1H3,(H,32,36)(H,46,47)(H,49,50,51)/p-2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,25+,27-,28+,29-,30+,31+/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C([O-])=O chebi:63868 ZNBOJJOEYJISSS-JSLCZPDWSA-L MNXM3547 beta-D-IdoA-(1->4)-alpha-D-GlcNS6S-(1->4)-beta-D-IdoA2S-(1->4)-alpha-D-GlcNS3S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group C47H67N2O55S5R -8 OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](-*)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H]([C@H](O[C@H]6O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]7O[C@@H]([C@H](O)[C@@H](O)[C@@H]7O)C([O-])=O)[C@H](O)[C@H]6NS([O-])(=O)=O)[C@@H](O)[C@@H]5OS([O-])(=O)=O)C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]4NS([O-])(=O)=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O chebi:63666 MNXM3548 beta-D-ribose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O chebi:47002 HMFHBZSHGGEWLO-TXICZTDVSA-N MNXM3549 beta-zeacarotene C40H58 0 538.8885 InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C chebi:27533 MICBIPJWKDDGNL-FILYMEKXSA-N MNXM3550 biochanin A 7-O-beta-D-glucoside 6''-O-malonate C25H22O13 -2 530.4355 InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-2/t17-,22-,23+,24-,25-/m1/s1 COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2c1=O chebi:77876 VRCBYTZZZFFKEN-RBZNUJCTSA-L MNXM3551 biotinyl-CoA(4-) C31H46N9O18P3S2 -4 989.8 InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/p-4/t16-,17-,18-,21-,23-,24-,25+,29-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12 chebi:57370 WNMONPKUDXWVKE-OLABLILRSA-J MNXM3552 biphenyl-2,2',3-triol C12H10O3 0 202.206 InChI=1S/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H Oc1cccc(c1O)-c1ccccc1O chebi:28517 USBNIYMZDQVDSO-UHFFFAOYSA-N MNXM3553 bis-D-fructose 2',1:2,1'-dianhydride C12H20O10 0 324.2812 InChI=1S/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1 OC[C@H]1O[C@@]2(CO[C@]3(CO2)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O chebi:17618 DKOQIDXJOZQKIG-IYDDCBTQSA-N MNXM3554 C4S/C6S chains NA NA NA reactome:2065251 NA MNXM3555 all-trans-capsanthin C40H56O3 0 584.8708 InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1 C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C chebi:3375 VYIRVAXUEZSDNC-RDJLEWNRSA-N MNXM3556 all-trans-capsorubin C40H56O4 0 600.8702 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1 C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C chebi:3378 GVOIABOMXKDDGU-YUURSNASSA-N MNXM3559 cathinone C9H12NO 1 150.1971 InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/p+1/t7-/m0/s1 C[C@H]([NH3+])C(=O)c1ccccc1 chebi:4110 PUAQLLVFLMYYJJ-ZETCQYMHSA-O MNXM3560 cdp diacylglycerol (C16:0, C19:0) C47H85N3O15P2 -2 993 NA seed:cpd15935 MNXM3561 chlorate ClO3 -1 83.452 InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)/p-1 [O-][Cl](=O)=O chebi:49709 XTEGARKTQYYJKE-UHFFFAOYSA-M MNXM3563 cis-1,2-dihydro-3-ethylcatechol C8H12O2 0 140.1797 InChI=1S/C8H12O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,7-10H,2H2,1H3/t7-,8+/m0/s1 CCC1=CC=C[C@H](O)[C@@H]1O chebi:16843 BACDCBUEYBFLFV-JGVFFNPUSA-N MNXM3564 cis-EET NA NA NA reactome:215062 NA MNXM3565 Citalopram aldehyde C18H14FNO2 0 295.3077 InChI=1S/C18H14FNO2/c19-16-5-3-15(4-6-16)18(8-1-9-21)17-7-2-13(11-20)10-14(17)12-22-18/h2-7,9-10H,1,8,12H2 Fc1ccc(cc1)C1(CCC=O)OCc2cc(ccc12)C#N chebi:80607 BBYAFETUIKMLSF-UHFFFAOYSA-N MNXM3566 Fru,Glc,urate NA NA NA reactome:429078 NA MNXM3568 Cu(+) Cu 1 63.545 InChI=1S/Cu/q+1 [Cu+] chebi:49552 VMQMZMRVKUZKQL-UHFFFAOYSA-N MNXM3569 cyclophosphamide hydrate C7H17Cl2N2O3P 0 279.101 InChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2 O.ClCCN(CCCl)P1(=O)NCCCO1 chebi:4026 PWOQRKCAHTVFLB-UHFFFAOYSA-N MNXM3570 cyclotriphosphate(3-) O9P3 -3 236.9175 InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)/p-3 [O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1 chebi:57801 AZSFNUJOCKMOGB-UHFFFAOYSA-K MNXM3571 D-apiose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1 OCC(O)(CO)[C@@H](O)C=O chebi:16689 AVGPOAXYRRIZMM-BYPYZUCNSA-N MNXM3572 D-erythrulose C4H8O4 0 120.1039 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1 OC[C@@H](O)C(=O)CO chebi:16023 UQPHVQVXLPRNCX-GSVOUGTGSA-N MNXM3573 D-iditol C6H14O6 0 182.1718 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m1/s1 OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO chebi:17459 FBPFZTCFMRRESA-ZXXMMSQZSA-N MNXM3574 D-mannopyranosyl-1-phosphoheptaprenol C41H68O9P -1 735.9475 InChI=1S/C41H69O9P/c1-30(2)15-9-16-31(3)17-10-18-32(4)19-11-20-33(5)21-12-22-34(6)23-13-24-35(7)25-14-26-36(8)27-28-48-51(46,47)50-41-40(45)39(44)38(43)37(29-42)49-41/h15,17,19,21,23,25,27,37-45H,9-14,16,18,20,22,24,26,28-29H2,1-8H3,(H,46,47)/p-1/b31-17+,32-19+,33-21+,34-23+,35-25+,36-27+/t37-,38-,39+,40+,41-/m1/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])COP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]1([H])O)=C(\C)CCC=C(C)C seed:cpd26585 KNRYHIZEERVTPD-IEVNQIKVSA-M MNXM3575 daidzein 7-O-beta-D-glucoside C21H20O9 0 416.3781 InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:42202 KYQZWONCHDNPDP-QNDFHXLGSA-N MNXM3576 daunorubicin C27H30NO10 1 528.5273 InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,14-,16-,17-,22+,27-/m0/s1 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O chebi:64677 STQGQHZAVUOBTE-VGBVRHCVSA-O MNXM3578 dehydroabietadienal C20H28O 0 284.4357 InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m0/s1 [H]C(=O)[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C chebi:52487 YCLCHPWRGSDZKL-SLFFLAALSA-N MNXM3579 deisopropylatrazine C5H8ClN5 0 173.604 InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) CCNc1nc(N)nc(Cl)n1 chebi:27399 IVENSCMCQBJAKW-UHFFFAOYSA-N MNXM3580 demethylmacrocin C44H74NO17 1 889.0543 InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/p+1/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O chebi:76819 ALZAOGATQMXJKX-UQRCBBHQSA-O MNXM3582 dextromethorphan C18H26NO 1 272.4046 InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/p+1/t15-,17+,18+/m0/s1 [H][C@@]12CCCC[C@@]11CC[NH+](C)[C@@H]2Cc2ccc(OC)cc12 chebi:4470 MKXZASYAUGDDCJ-CGTJXYLNSA-O MNXM3583 dextrorphan C17H24NO 1 258.378 InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/p+1/t14-,16+,17+/m1/s1 [H][C@]12CCCC[C@]11CC[NH+](C)[C@H]2Cc2ccc(O)cc12 chebi:29133 JAQUASYNZVUNQP-PVAVHDDUSA-O MNXM3584 DIGX NA NA NA reactome:879517 NA MNXM3585 dihydrolipoic acid C8H15O2S2 -1 207.334 InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1 [O-]C(=O)CCCCC(S)CCS chebi:18047 IZFHEQBZOYJLPK-UHFFFAOYSA-M MNXM3586 7,8-dihydromethanopterin C30H40N6O16P -3 771.6446 InChI=1S/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1 C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=Nc2c(N[C@H]1C)nc(N)[nH]c2=O chebi:72788 WTMBWYHMZCVPRJ-WJBIZLLUSA-K MNXM3587 dihydromonacolin L C19H30O3 0 306.4397 InChI=1S/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+/m1/s1 [H][C@]12C[C@H](C)CC[C@]1([H])[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H](C)C=C2 chebi:14158 AGNDLYBQPUJADV-VCWNUMGPSA-N MNXM3588 DIMBOA C9H9NO5 0 211.1715 InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3 COc1ccc2N(O)C(=O)C(O)Oc2c1 chebi:18048 GDNZNIJPBQATCZ-UHFFFAOYSA-N MNXM3589 dithioerythritol C4H10O2S2 0 154.251 InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+ O[C@@H](CS)[C@H](O)CS chebi:17456 VHJLVAABSRFDPM-ZXZARUISSA-N MNXM3590 dTDP-beta-L-rhodinose C16H24N2O13P2 -2 514.316 InChI=1S/C16H26N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9-14,19-20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/p-2/t9-,10-,11-,12+,13+,14+/m0/s1 C[C@@H]1O[C@@H](CC[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:32341 ANSAJFYVUGUZQP-QEHJDLSMSA-L MNXM3591 echinenone C40H54O 0 550.8562 InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C chebi:4746 QXNWZXMBUKUYMD-QQGJMDNJSA-N MNXM3592 erythritol C4H10O4 0 122.1198 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ OC[C@H](O)[C@H](O)CO chebi:17113 UNXHWFMMPAWVPI-ZXZARUISSA-N MNXM3593 5-hydroxylysinium C6H15N2O3 1 163.1944 InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1 [NH3+]CC(O)CCC([NH3+])C([O-])=O chebi:133574 YSMODUONRAFBET-UHFFFAOYSA-O MNXM3594 eugenol C10H12O2 0 164.2011 InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 COc1cc(CC=C)ccc1O chebi:4917 RRAFCDWBNXTKKO-UHFFFAOYSA-N MNXM3596 futalosine C19H17N4O7 -1 413.3614 InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/p-1/t12-,14-,15-,18-/m1/s1 O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O chebi:58863 VEDWXCWBMDQNCV-SCFUHWHPSA-M MNXM3597 galactose, glucose NA NA NA reactome:189227 NA MNXM3599 galactosyl-(glucosyl)2-heptosyl-(phosphoheptosyl)2-(Kdo)2-lipid A-bisphosphate C149H260N2O78P4 -10 3451.5258 InChI=1S/C149H270N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,152-165,172-186H,7-84H2,1-6H3,(H,150,166)(H,151,167)(H,187,188)(H,189,190)(H2,191,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)/p-10/t85-,86-,87-,88-,89-,90+,91-,92+,93-,94+,95-,96-,97-,98-,99-,100-,107-,108-,109-,110+,111-,112-,113-,114+,115+,116+,117+,118-,119+,120-,121-,122+,123+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133+,134-,135-,136-,137-,138-,139-,140+,141+,142-,143-,144-,145-,148-,149-/m1/s1 [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO chebi:62002 SCHCLYNSYWDAGC-BYLJMSECSA-D MNXM3600 galactosyl-(glucosyl)3-heptosyl-(phosphoheptosyl)2-(Kdo)2-lipid A-bisphosphate C155H270N2O83P4 -10 3613.6664 InChI=1S/C155H280N2O83P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-106(176)217-89(66-60-54-48-42-35-29-23-17-11-5)72-108(178)225-136-110(157-104(174)71-88(65-59-53-47-41-34-28-22-16-10-4)216-105(175)67-61-55-49-43-36-30-24-18-12-6)143(213-83-100-115(183)135(224-107(177)70-87(166)64-58-52-46-40-33-27-21-15-9-3)109(144(221-100)240-244(209,210)211)156-103(173)69-86(165)63-57-51-45-39-32-26-20-14-8-2)223-102(134(136)237-241(200,201)202)85-215-154(152(196)197)74-96(234-155(153(198)199)73-90(167)111(179)129(235-155)92(169)76-159)133(132(236-154)94(171)78-161)229-149-126(194)138(141(238-242(203,204)205)130(227-149)93(170)77-160)232-150-127(195)139(142(239-243(206,207)208)131(228-150)95(172)82-212-146-123(191)119(187)121(189)128(226-146)91(168)75-158)231-148-125(193)137(116(184)101(222-148)84-214-145-122(190)117(185)112(180)97(79-162)218-145)230-151-140(120(188)114(182)99(81-164)220-151)233-147-124(192)118(186)113(181)98(80-163)219-147/h86-102,109-151,158-172,179-195H,7-85H2,1-6H3,(H,156,173)(H,157,174)(H,196,197)(H,198,199)(H2,200,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)/p-10/t86-,87-,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112+,113-,114-,115-,116-,117+,118+,119+,120+,121+,122-,123+,124-,125-,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138-,139-,140-,141-,142-,143-,144-,145?,146?,147?,148?,149-,150-,151?,154-,155-/m1/s1 [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO chebi:62003 DNFPUONWCBGXPM-AZUGHDOASA-D MNXM3601 galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(Kdo)2-lipid A C143H250N2O73P4 -10 3289.3852 InChI=1S/C143H260N2O73P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(162)199-87(66-60-54-48-42-35-29-23-17-11-5)72-104(164)205-128-106(145-100(160)71-86(65-59-53-47-41-34-28-22-16-10-4)198-101(161)67-61-55-49-43-36-30-24-18-12-6)133(195-82-97-110(168)127(204-103(163)70-85(152)64-58-52-46-40-33-27-21-15-9-3)105(134(201-97)218-222(191,192)193)144-99(159)69-84(151)63-57-51-45-39-32-26-20-14-8-2)203-98(126(128)215-219(182,183)184)83-197-142(140(178)179)74-94(212-143(141(180)181)73-88(153)107(165)121(213-143)90(155)76-147)125(124(214-142)92(157)78-149)209-138-118(176)129(131(216-220(185,186)187)122(207-138)91(156)77-148)211-139-119(177)130(210-137-117(175)112(170)109(167)96(202-137)81-196-135-115(173)111(169)108(166)95(79-150)200-135)132(217-221(188,189)190)123(208-139)93(158)80-194-136-116(174)113(171)114(172)120(206-136)89(154)75-146/h84-98,105-139,146-158,165-177H,7-83H2,1-6H3,(H,144,159)(H,145,160)(H,178,179)(H,180,181)(H2,182,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)/p-10/t84-,85-,86-,87-,88-,89+,90-,91+,92-,93+,94-,95-,96-,97-,98-,105-,106-,107-,108+,109-,110-,111+,112+,113+,114+,115-,116+,117-,118+,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135+,136+,137-,138-,139-,142-,143-/m1/s1 [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO chebi:62001 ANYWVBWOMFKRSV-MAMQQNSWSA-D MNXM3602 genistein 7-O-beta-D-glucoside C21H19O10 -1 431.3701 InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/p-1/t15-,18-,19+,20-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2cc([O-])c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:27514 ZCOLJUOHXJRHDI-CMWLGVBASA-M MNXM3603 geranylhydroquinone C16H22O2 0 246.3447 InChI=1S/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3/b13-7+ CC(C)=CCC\C(C)=C\Cc1cc(O)ccc1O chebi:24233 ZSCRTFONTNMQBL-NTUHNPAUSA-N MNXM3604 gibberellin A14 C20H26O5 -2 346.4185 InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C([O-])=O chebi:29588 NJEWNTGSXKRWKA-MJPABCAUSA-L MNXM3605 gibberellin A3 O-beta-D-glucoside C25H31O11 -1 507.5076 InChI=1S/C25H32O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(22(2,21(32)36-25)18(25)14(23)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h4,6,11-18,20,26-29,33H,1,3,5,7-9H2,2H3,(H,30,31)/p-1/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@@]21OC3=O chebi:59791 WUTOEZVIPGBMEA-HRHVLVCKSA-M MNXM3606 gibberellin A53 C20H26O5 -2 346.4185 InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,17-,18+,19-,20-/m0/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C([O-])=O chebi:27433 CZEMYYICWZPENF-VOLTXKGXSA-L MNXM3607 glucosyl-(heptosyl)2-(Kdo)2-lipid A C130H230N2O56P2 -6 2779.1478 InChI=1S/C130H236N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,133-144,151-159H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)/p-6/t82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110+,111+,112-,113-,114-,115-,116-,117-,118-,119-,120+,121+,122-,123-,124-,125-,126-,129-,130-/m1/s1 [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO chebi:61997 UMRPQNDYTAXFNB-AVRUCYGASA-H MNXM3608 glucosyl-(heptosyl)2-4-phosphoheptosyl-(Kdo)2-lipid A C137H241N2O65P3 -8 3049.2795 InChI=1S/C137H249N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,140-152,159-169H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,170,171)(H,172,173)(H2,174,175,176)(H2,177,178,179)(H2,180,181,182)/p-8/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113-,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130+,131-,132-,133-,136-,137-/m1/s1 [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO chebi:61999 QHKUHEQURQLSFA-WAOODQFWSA-F MNXM3609 glucosyl-heptosyl-(phosphoheptosyl)2-(Kdo)2-lipid A C137H240N2O68P4 -10 3127.2446 InChI=1S/C137H250N2O68P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)189-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)194-123-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)188-99(155)67-61-55-49-43-36-30-24-18-12-6)128(186-81-95-107(161)122(193-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(191-95)207-211(182,183)184)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)192-96(121(123)204-208(173,174)175)82-187-136(134(169)170)74-93(201-137(135(171)172)73-87(147)105(159)116(202-137)89(149)76-141)120(119(203-136)91(151)78-143)198-132-113(167)124(126(205-209(176,177)178)117(196-132)90(150)77-142)200-133-114(168)125(199-131-112(166)108(162)106(160)94(79-144)190-131)127(206-210(179,180)181)118(197-133)92(152)80-185-130-111(165)109(163)110(164)115(195-130)88(148)75-140/h83-96,103-133,140-152,159-168H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,169,170)(H,171,172)(H2,173,174,175)(H2,176,177,178)(H2,179,180,181)(H2,182,183,184)/p-10/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113+,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130+,131-,132-,133-,136-,137-/m1/s1 [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO chebi:62000 PGWHDOSYAOIVFB-QKGFAXFKSA-D MNXM3610 glucosyl-heptosyl-4-phosphoheptosyl-(Kdo)2-lipid A C130H229N2O59P3 -8 2857.1129 InChI=1S/C130H237N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,133-144,151-158H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,159,160)(H,161,162)(H2,163,164,165)(H2,166,167,168)(H2,169,170,171)/p-8/t82-,83-,84-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124-,125-,126-,129-,130-/m1/s1 [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO chebi:61998 GBPUUSBSBGYHGL-LWVOWAJNSA-F MNXM3611 glucotropeolin C14H18NO9S2 -1 408.425 InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1 OC[C@H]1O[C@@H](S\C(Cc2ccccc2)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:58021 QQGLQYQXUKHWPX-RFEZBLSLSA-M MNXM3612 Glycoprotein with galactose NA NA NA reactome:981618 NA MNXM3613 Glycoprotein with GlcNAc in position 5 NA NA NA reactome:981617 NA MNXM3615 6dhf C44H49N12O21 -7 NA bigg:6dhf NA MNXM3616 6thf C44H51N12O21 -7 NA bigg:6thf NA MNXM3618 homocystine zwitterion C8H16N2O4S2 0 268.354 InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) [NH3+]C(CCSSCCC([NH3+])C([O-])=O)C([O-])=O chebi:58163 ZTVZLYBCZNMWCF-UHFFFAOYSA-N MNXM3619 Inositols transported by SMIT2 NA NA NA reactome:429648 NA MNXM3621 Insulin-B-chains NA seed:cpd27310 MNXM3623 isopimara-7,15-dienal C20H30O 0 286.4516 InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1 [H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CC[C@@](C)(CC3=CC[C@@]12[H])C=C chebi:52485 NLLZQKHFTCHPED-VYJAJWGXSA-N MNXM3624 isopimara-8(14),15-diene C20H32 0 272.4681 InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m0/s1 [H][C@]12CC[C@](C)(C=C)C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C chebi:63708 XDSYKASBVOZOAG-QGZVKYPTSA-N MNXM3625 isoquinolin-1(2H)-one C9H7NO 0 145.158 InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11) O=c1[nH]ccc2ccccc12 chebi:18350 VDBNYAPERZTOOF-UHFFFAOYSA-N MNXM3626 juglone C10H6O3 0 174.1528 InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H Oc1cccc2C(=O)C=CC(=O)c12 chebi:15794 KQPYUDDGWXQXHS-UHFFFAOYSA-N MNXM3627 juvenile hormone III carboxylate C15H23O3 -1 251.3419 InChI=1S/C15H24O3/c1-11(8-9-13-15(3,4)18-13)6-5-7-12(2)10-14(16)17/h6,10,13H,5,7-9H2,1-4H3,(H,16,17)/p-1/b11-6+,12-10+/t13-/m1/s1 C\C(CC[C@H]1OC1(C)C)=C/CC\C(C)=C\C([O-])=O chebi:83274 DIAZNFMKLJLDNM-AQAKBEBOSA-M MNXM3628 kaempferol 3-O-beta-D-glucoside C21H19O11 -1 447.3695 InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15-,17+,18-,21+/m1/s1 OC[C@H]1O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:30200 JPUKWEQWGBDDQB-QSOFNFLRSA-M MNXM3629 kievitone C20H20O6 0 356.3692 InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3 CC(C)=CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O chebi:16832 MERHMOCEIBOOMA-UHFFFAOYSA-N MNXM3630 L-alanyl-D-glutamate C8H13N2O5 -1 217.1998 InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-1/t4-,5+/m0/s1 C[C@H]([NH3+])C(=O)N[C@H](CCC([O-])=O)C([O-])=O chebi:61395 VYZAGTDAHUIRQA-CRCLSJGQSA-M MNXM3631 L-arabinofuranose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5?/m0/s1 OC[C@@H]1OC(O)[C@H](O)[C@H]1O chebi:6178 HMFHBZSHGGEWLO-HWQSCIPKSA-N MNXM3633 L-iditol C6H14O6 0 182.1718 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1 OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO chebi:18202 FBPFZTCFMRRESA-UNTFVMJOSA-N MNXM3634 alpha-L-iduronic acid C6H9O7 -1 193.132 InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4+,6+/m0/s1 O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O chebi:43394 AEMOLEFTQBMNLQ-VCSGLWQLSA-M MNXM3635 L-mimosine C8H10N2O4 0 198.176 InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1 [NH3+][C@@H](Cn1ccc(=O)c(O)c1)C([O-])=O chebi:77689 WZNJWVWKTVETCG-YFKPBYRVSA-N MNXM3636 L-oleandrosyl-oleandolide C27H46O10 0 530.6481 InChI=1S/C27H46O10/c1-12-10-27(11-34-27)25(31)15(4)22(29)13(2)17(6)36-26(32)16(5)24(14(3)21(12)28)37-20-9-19(33-8)23(30)18(7)35-20/h12-24,28-30H,9-11H2,1-8H3/t12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,27+/m0/s1 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O chebi:29613 WBLQSDZLJBWRPL-WQMXQYMNSA-N MNXM3637 L-olivosyl-oleandolide C26H44O10 0 516.6216 InChI=1S/C26H44O10/c1-11-9-26(10-33-26)24(31)14(4)21(29)12(2)16(6)35-25(32)15(5)23(13(3)20(11)28)36-19-8-18(27)22(30)17(7)34-19/h11-23,27-30H,8-10H2,1-7H3/t11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,26+/m0/s1 C[C@@H]1O[C@H](C[C@H](O)[C@H]1O)O[C@H]1[C@H](C)[C@@H](O)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C chebi:29614 SBBLTTCUMKGRJI-GYHYDPCPSA-N MNXM3638 L-xylose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m1/s1 [H]C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO chebi:17979 PYMYPHUHKUWMLA-WISUUJSJSA-N MNXM3639 (2R,3S,4S)-leucodelphinidin C15H14O8 0 322.2669 InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14-,15+/m0/s1 O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 chebi:6417 ZEACOKJOQLAYTD-SOUVJXGZSA-N MNXM3640 levopimaradienal C20H30O 0 286.4516 InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12-14,17-18H,5,7-11H2,1-4H3/t17-,18-,19-,20+/m0/s1 [H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CC=C(C=C3CC[C@@]12[H])C(C)C chebi:52483 QAOPEXQKBQUUSQ-LWYYNNOASA-N MNXM3641 levopimaradienol C20H32O 0 288.4675 InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12,14,17-18,21H,5,7-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1 [H][C@]12CC=C(C=C1CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C chebi:52482 CYOURYOZWLIJFB-LWYYNNOASA-N MNXM3643 ligands of SLC38A2 NA NA NA reactome:352088 NA MNXM3645 SLC6A14 ligands NA NA NA reactome:375459 NA MNXM3646 ligands of SLC6A19 NA NA NA reactome:375458 NA MNXM3648 limonene C10H16 0 136.234 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3 CC(=C)C1CCC(C)=CC1 chebi:15384 XMGQYMWWDOXHJM-UHFFFAOYSA-N MNXM3649 Long-Chain-234-Saturated-acyl-CoAs NA seed:cpd29328 MNXM3650 luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate C33H30O24 -4 810.5791 InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/p-4/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1 O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(O)c2)C([O-])=O)O[C@@H]([C@H]1O)C([O-])=O chebi:77825 AEYXZGCDWDUIKX-OFFAAIFBSA-J MNXM3654 Mn(3+) Mn 3 54.9364 InChI=1S/Mn/q+3 [Mn+3] chebi:29041 MMIPFLVOWGHZQD-UHFFFAOYSA-N MNXM3655 MATE substrates NA NA NA reactome:446589 NA MNXM3657 mature-tRNA NA seed:cpd28519 MNXM3658 menadiol C11H10O2 0 174.1959 InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3 Cc1cc(O)c2ccccc2c1O chebi:6746 ZJTLZYDQJHKRMQ-UHFFFAOYSA-N MNXM3659 L-Metanephrine C10H16NO3 1 198.2384 InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/p+1/t9-/m0/s1 C[NH2+]C[C@H](O)c1ccc(O)c(OC)c1 chebi:6270 JWJCTZKFYGDABJ-VIFPVBQESA-O MNXM3660 methyl (-)-jasmonate C13H20O3 0 224.2961 InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 CC\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O chebi:15929 GEWDNTWNSAZUDX-WQMVXFAESA-N MNXM3661 N(6)-(Delta(2)-isopentenyl)adenosine C15H21N5O4 0 335.3583 InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chebi:62881 USVMJSALORZVDV-SDBHATRESA-N MNXM3662 N(alpha),N(alpha)-dimethyl-L-histidine C8H13N3O2 0 183.2077 InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 C[NH+](C)[C@@H](Cc1c[nH]cn1)C([O-])=O chebi:57610 IMOBSLOLPCWZKQ-ZETCQYMHSA-N MNXM3663 N(omega)-phospho-L-arginine C6H14N4O5P -1 253.1735 InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/p-1/t4-/m0/s1 [NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O chebi:58477 CCTIOCVIZPCTGO-BYPYZUCNSA-M MNXM3664 N,N-dimethyl-1,4-phenylenediamine C8H12N2 0 136.1943 InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3 CN(C)c1ccc(N)cc1 chebi:15783 BZORFPDSXLZWJF-UHFFFAOYSA-N MNXM3665 N-(4-guanidinobutyl)-4-hydroxycinnamamide C14H21N4O2 1 277.3416 InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1/b8-5+ [H]C(=CC(=O)NCCCCNC(N)=[NH2+])c1ccc(O)cc1 chebi:58644 AKIHYQWCLCDMMI-VMPITWQZSA-O MNXM3666 N-acetylindoxyl C10H9NO2 0 175.184 InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3 CC(=O)n1cc(O)c2ccccc12 chebi:15363 NNJXIAOPPYUVAX-UHFFFAOYSA-N MNXM3667 N-cyclohexylformamide C7H13NO 0 127.1842 InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9) [H]C(=O)NC1CCCCC1 chebi:17945 SWGXDLRCJNEEGZ-UHFFFAOYSA-N MNXM3668 N-ethylglycine zwitterion C4H9NO2 0 103.1198 InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7) CC[NH2+]CC([O-])=O chebi:57440 YPIGGYHFMKJNKV-UHFFFAOYSA-N MNXM3669 N-iminiumylmethyl-L-aspartate C5H7N2O4 -1 159.1206 InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-1/t3-/m0/s1 [O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O chebi:58748 XTPIFIMCFHNJOH-VKHMYHEASA-M MNXM3670 N-methyltyraminium C9H14NO 1 152.213 InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3/p+1 C[NH2+]CCc1ccc(O)cc1 chebi:58155 AXVZFRBSCNEKPQ-UHFFFAOYSA-O MNXM3671 N(6)-(dimethylallyl)adenosine 5'-triphosphate C15H20N5O13P3 -4 571.2685 InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/p-4/t9-,11-,12-,15-/m1/s1 CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:73532 OPLVZTYVQUWKHB-SDBHATRESA-J MNXM3672 neral C10H16O 0 152.2334 InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7- CC(C)=CCC\C(C)=C/C=O chebi:29020 WTEVQBCEXWBHNA-YFHOEESVSA-N MNXM3673 Ni(2+) Ni 2 58.6923 InChI=1S/Ni/q+2 [Ni++] chebi:49786 VEQPNABPJHWNSG-UHFFFAOYSA-N MNXM3674 L-Normetanephrine C9H14NO3 1 184.2118 InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3/p+1/t8-/m0/s1 COc1cc(ccc1O)[C@@H](O)C[NH3+] chebi:6277 YNYAYWLBAHXHLL-QMMMGPOBSA-O MNXM3675 nororientalinium(1+) C18H22NO4 1 316.371 InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1 COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O chebi:57996 WQTCGADWPORGNB-UHFFFAOYSA-O MNXM3678 OAT2/4 sulfate conjugate substrates NA NA NA reactome:561062 NA MNXM3679 octopaminium C8H12NO2 1 154.1858 InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1 [NH3+]CC(O)c1ccc(O)cc1 chebi:58025 QHGUCRYDKWKLMG-UHFFFAOYSA-O MNXM3681 Omeprazole C17H19N3O3S 0 NA bigg:omeprazole NA MNXM3682 oxidized Watasenia luciferin(2-) C25H19N3O9S2 -2 569.564 InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/p-2 [O-]S(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS([O-])(=O)=O)cc2)cc1 chebi:57935 OIGFBCOUXJVZJQ-UHFFFAOYSA-L MNXM3683 P(1),P(3)-bis(5'-adenosyl) triphosphate C20H24N10O16P3 -3 753.3849 InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O chebi:58529 QCICUPZZLIQAPA-XPWFQUROSA-K MNXM3684 (4-coumaroyl)acetyl-CoA C32H40N7O19P3S -4 951.684 InChI=1S/C32H44N7O19P3S/c1-32(2,27(45)30(46)35-10-9-22(42)34-11-12-62-23(43)13-20(41)8-5-18-3-6-19(40)7-4-18)15-55-61(52,53)58-60(50,51)54-14-21-26(57-59(47,48)49)25(44)31(56-21)39-17-38-24-28(33)36-16-37-29(24)39/h3-8,16-17,21,25-27,31,40,44-45H,9-15H2,1-2H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/b8-5+/t21-,25-,26-,27+,31-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C=Cc1ccc(O)cc1 chebi:71211 FZWJGTSJBJBNKS-VVHSVQLPSA-J MNXM3685 p-xylene C8H10 0 106.165 InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 Cc1ccc(C)cc1 chebi:27417 URLKBWYHVLBVBO-UHFFFAOYSA-N MNXM3686 pelargonidin 3-O-rutinoside C27H30O14 0 578.5187 InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O chebi:60048 IFYOHQQBIKDHFT-ASZXTAQUSA-N MNXM3687 5thf C39H45N11O18 -6 NA bigg:5thf NA MNXM3688 phaseollidin C20H20O4 0 324.3704 InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1 [H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c2ccc(O)c1CC=C(C)C chebi:17556 OFWYIUYVHYPQNX-JXFKEZNVSA-N MNXM3689 phenanthrene C14H10 0 178.2292 InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H c1ccc2c(c1)ccc1ccccc21 chebi:28851 YNPNZTXNASCQKK-UHFFFAOYSA-N MNXM3692 Phosphatidylalanine SA2 C1710H3315N50O242P50 -50 NA bigg:pala_SA2 NA MNXM3693 Phosphatidylethanolamine (ditetradec-7-enoyl, n-C14:1) C33H62N1O8P1 0 NA bigg:pe141 NA MNXM3695 Phosphatidylglycine SA2 C1660H3215N50O242P50 -50 NA bigg:pgly_SA2 NA MNXM3696 Phosphatidylleucine SA2 C1860H3615N50O242P50 -50 NA bigg:pleu_SA2 NA MNXM3697 Phosphatidyllysine SA2 C1860H3715N100O242P50 0 NA bigg:plys_SA2 NA MNXM3698 phosphinothricin C5H11NO4P -1 180.1195 InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p-1 CP([O-])(=O)CCC([NH3+])C([O-])=O chebi:58882 IAJOBQBIJHVGMQ-UHFFFAOYSA-M MNXM3700 Photinus luciferin C11H7N2O3S2 -1 279.315 InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m1/s1 [H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C([O-])=O chebi:58038 BJGNCJDXODQBOB-SSDOTTSWSA-M MNXM3703 pratensein C16H11O6 -1 299.2555 InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3/p-1 COc1ccc(cc1O)-c1coc2cc([O-])cc(O)c2c1=O chebi:61323 FPIOBTBNRZPWJW-UHFFFAOYSA-M MNXM3704 Protein histidine C7H8N4O2R2 0 NA seed:cpd11712 MNXM3706 Reduced 2,6-Dichlorophenolindophenol C12H8Cl2NO2 -1 269.104 InChI=1S/C12H9Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,15-17H/p-1 Oc1ccc(Nc2cc(Cl)c([O-])c(Cl)c2)cc1 seed:cpd12757 IFTGQCOAUCEONK-UHFFFAOYSA-M MNXM3707 Reduced flavodoxin NA seed:cpd12173 MNXM3708 S-(Indolylmethylthiohydroximoyl)-L-cysteine C13H15N3O3S 0 293.342 InChI=1S/C13H15N3O3S/c14-10(13(17)18)7-20-12(16-19)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15,19H,5,7,14H2,(H,17,18)/b16-12-/t10-/m0/s1 [NH3+][C@@H](CS\C(Cc1c[nH]c2ccccc12)=N/O)C([O-])=O chebi:80546 GREVXYZKHGJYAU-HPCMQXCGSA-N MNXM3709 S-carboxylatomethyl-L-cysteine(1-) C5H8NO4S -1 178.187 InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 [NH3+][C@@H](CSCC([O-])=O)C([O-])=O chebi:57662 GBFLZEXEOZUWRN-VKHMYHEASA-M MNXM3710 S-succinyldihydrolipoamide C12H20NO4S2 -1 306.422 InChI=1S/C12H21NO4S2/c13-10(14)4-2-1-3-9(18)7-8-19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)/p-1 NC(=O)CCCCC(S)CCSC(=O)CCC([O-])=O chebi:17432 KWKBJWYJJBQOAE-UHFFFAOYSA-M MNXM3712 Cyanidin 3-O-(6-O-para-coumaroyl)glucoside-5-O-glucoside C36H36O18 0 756.6602 InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:29561 YPXWWSJGANMFFQ-AQAMAIGXSA-N MNXM3713 SN-38 C22H20N2O5 0 392.4046 InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1 CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(O)cc12 chebi:8988 FJHBVJOVLFPMQE-QFIPXVFZSA-N MNXM3714 soyasaponin I C48H77O18 -1 942.1147 InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/p-1/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 [H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C chebi:62916 PTDAHAWQAGSZDD-IOVCITQVSA-M MNXM3715 thiaminium carboxylate betaine C12H14N4O2S 0 278.33 InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18) Cc1c(CC([O-])=O)sc[n+]1Cc1cnc(C)nc1N chebi:58438 QNGQHEBFAUOYHC-UHFFFAOYSA-N MNXM3718 trans-5-O-caffeoyl-D-quinate C16H17O9 -1 353.3013 InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14+,16-/m1/s1 [H][C@]1(O)[C@H](O)C[C@@](O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O chebi:57754 CWVRJTMFETXNAD-NXLLHMKUSA-M MNXM3721 9-ribosyl-trans-zeatin 5'-diphosphate C15H20N5O11P2 -3 508.2954 InChI=1S/C15H23N5O11P2/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(30-15)5-29-33(27,28)31-32(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,16,17,18)(H2,24,25,26)/p-3/b8-2+/t9-,11-,12-,15-/m1/s1 C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:87950 MXFPFNSSZYNJGX-HNNGNKQASA-K MNXM3722 trichloroepoxyethane C2HCl3O 0 147.388 InChI=1S/C2HCl3O/c3-1-2(4,5)6-1/h1H ClC1OC1(Cl)Cl chebi:28888 CMMXCVYESRODNH-UHFFFAOYSA-N MNXM3723 tRNA guanine chebi:17022 MNXM3728 urate D-ribonucleoside C10H12N4O7 0 300.2249 InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)/t2-,4-,5-,8-/m1/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c2[nH]c(=O)[nH]c2c(=O)[nH]c1=O chebi:50547 MFGPUMDDJCTHOI-UMMCILCDSA-N MNXM3729 (+)-cubenene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1 [H][C@]12C=C(C)CC=C1[C@@H](C)CC[C@@H]2C(C)C chebi:61685 JUQGWBAOQUBVFP-GZBFAFLISA-N MNXM3730 (+)-valencene C15H24 0 204.3511 InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C chebi:61700 QEBNYNLSCGVZOH-NFAWXSAZSA-N MNXM3731 (+-)-trans-acenaphthene-1,2-diol C12H10O2 0 186.2066 InChI=1S/C12H10O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6,11-14H/t11-,12-/m1/s1 O[C@H]1[C@H](O)c2cccc3cccc1c23 chebi:28395 ARGFAPRYULRPAN-VXGBXAGGSA-N MNXM3732 (-)-beta-santalene C15H24 0 204.3511 InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1 CC(C)=CCC[C@]1(C)[C@H]2CC[C@H](C2)C1=C chebi:10440 PGBNIHXXFQBCPU-ILXRZTDVSA-N MNXM3733 (1R,2S)-epoxypropylphosphonate C3H6O4P -1 137.0517 InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-1/t2-,3+/m0/s1 C[C@@H]1O[C@@H]1P(O)([O-])=O chebi:62247 YMDXZJFXQJVXBF-STHAYSLISA-M MNXM3734 (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate C8H9O4 -1 169.1552 InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/p-1/t6-,8+/m0/s1 CC1=C[C@H](O)[C@](O)(C=C1)C([O-])=O chebi:58768 KWQSYZVAOWYCNP-POYBYMJQSA-M MNXM3735 (1S,2R,4S)-borneol C10H18O 0 154.2493 InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1 CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2 chebi:15394 DTGKSKDOIYIVQL-QXFUBDJGSA-N MNXM3736 (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate C7H11O4 -1 159.1604 InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/p-1/t4-,5-,6+/m0/s1 O[C@H]1CC[C@@H](C[C@H]1O)C([O-])=O chebi:57413 PTPROPUVXIZJPL-HCWXCVPCSA-M MNXM3737 (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate C7H9O4 -1 157.1445 InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1 O[C@H]1CC[C@@H](CC1=O)C([O-])=O chebi:57414 BYPXGAVDTZXOLE-WHFBIAKZSA-M MNXM3738 (1S,5S)-sabinone C10H14O 0 150.2176 InChI=1S/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8-,10+/m1/s1 CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2 chebi:15403 PBLWMCQDAGOTPV-SCZZXKLOSA-N MNXM3739 (20S)-hydroxypregn-4-en-3-one C21H32O2 0 316.4776 InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)O chebi:28453 RWBRUCCWZPSBFC-RXRZZTMXSA-N MNXM3740 (22S)-22-hydroxycampesterol C28H48O2 0 416.6795 InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17-19,21-26,29-30H,8-16H2,1-6H3/t18-,19+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C chebi:72331 LSZJAIFORSLKOY-PACUACIMSA-N MNXM3741 (25S)-5beta-spirostan-3beta-ol C27H44O3 0 416.6365 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@H](C)CO1)O2 chebi:15578 GMBQZIIUCVWOCD-WWASVFFGSA-N MNXM3742 (2E)-3-(methoxycarbonyl)pent-2-enedioate(2-) C7H6O6 -2 186.12 InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2+ COC(=O)C(\CC([O-])=O)=C\C([O-])=O chebi:57470 BRYKYSQCLNCYQW-DUXPYHPUSA-L MNXM3743 (2R)-3-sulfopropanediol C3H7O5S -1 155.15 InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1/t3-/m1/s1 OC[C@@H](O)CS([O-])(=O)=O chebi:60997 YPFUJZAAZJXMIP-GSVOUGTGSA-M MNXM3744 (2S)-flavan-4-ol C15H14O2 0 226.2705 InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1 OC1C[C@H](Oc2ccccc12)c1ccccc1 chebi:15605 YTMFRMLVZQOBDR-WUJWULDRSA-N MNXM3745 (5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxyate C7H9NO3 0 155.1513 InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1 [NH3+][C@@H]1[C@@H](O)C=CC=C1C([O-])=O chebi:60849 XBTXTLKLSHACSS-WDSKDSINSA-N MNXM3747 (3S,6E)-nerolidol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1 CC(C)=CCC\C(C)=C\CC[C@](C)(O)C=C chebi:59958 FQTLCLSUCSAZDY-ATGUSINASA-N MNXM3751 4-hydroxyphenylacetonitrile C8H7NO 0 133.1473 InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2 Oc1ccc(CC#N)cc1 chebi:16667 AYKYOOPFBCOXSL-UHFFFAOYSA-N MNXM3752 (6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one C18H17O7 -1 345.3239 InChI=1S/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/p-1/t18-/m1/s1 CC(=O)C1=C([O-])C=C[C@@](C)(C1=O)c1c(O)c(C)c(O)c(C(C)=O)c1O chebi:58781 AMFXPHNKTUIKLV-GOSISDBHSA-M MNXM3755 (6S)-dehydrovomifoliol C13H18O3 0 222.2802 InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1 CC(=O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C chebi:4372 JJRYPZMXNLLZFH-URWSZGRFSA-N MNXM3756 (6S,9R)-vomifoliol C13H20O3 0 224.2961 InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1 C[C@@H](O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C chebi:49164 KPQMCAKZRXOZLB-KOIHBYQTSA-N MNXM3757 (7S)-marmesin C14H14O4 0 246.2586 InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1 [H][C@]1(Cc2cc3ccc(=O)oc3cc2O1)C(C)(C)O chebi:6695 FWYSBEAFFPBAQU-LBPRGKRZSA-N MNXM3759 (d)AMP, (d)GMP, (d)IMP NA NA NA reactome:500125 NA MNXM3760 (E)-phenylacetaldehyde oxime C8H9NO 0 135.1632 InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7+ O\N=C\Cc1ccccc1 chebi:47793 CXISHLWVCSLKOJ-VQHVLOKHSA-N MNXM3761 alpha-Kdo-(2->4)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA C92H159N2O44P2 -7 2059.1852 InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(98)45-69(106)93-73-83(130-71(108)47-59(100)43-39-35-31-27-23-19-15-11-7-3)78(113)67(128-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(99)42-38-34-30-26-22-18-14-10-6-2)84(131-72(109)48-60(101)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(129-85)56-127-90(87(114)115)50-65(76(111)80(134-90)63(104)53-96)133-92(89(118)119)51-66(77(112)81(136-92)64(105)54-97)132-91(88(116)117)49-61(102)75(110)79(135-91)62(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-7/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1 CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC chebi:60367 VTTDOFKNPMAETP-SGONGESZSA-G MNXM3762 (R)-2-hydroxyoctadecanoate C18H35O3 -1 299.4692 InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1 CCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O chebi:57562 KIHBGTRZFAVZRV-QGZVFWFLSA-M MNXM3763 (R)-2-methylimino-1-phenylpropan-1-ol C10H13NO 0 163.2163 InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,10,12H,1-2H3/t10-/m0/s1 CN=C(C)[C@H](O)c1ccccc1 chebi:16825 WJOBFSVTSCWIDG-JTQLQIEISA-N MNXM3764 (R)-2-O-sulfonatolactate(2-) C3H4O6S -2 168.126 InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m1/s1 C[C@@H](OS([O-])(=O)=O)C([O-])=O chebi:58737 CSRZVBCXQYEYKY-UWTATZPHSA-L MNXM3765 (R)-beta-alanopine C6H10NO4 -1 160.1484 InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C[C@@H]([NH2+]CCC([O-])=O)C([O-])=O chebi:58825 OAWHMSFCLIYBHE-SCSAIBSYSA-M MNXM3766 (R)-3-phenyllactyl-CoA C30H40N7O18P3S -4 911.663 InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t18-,19-,22-,23-,24+,28-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccccc1 chebi:57254 FKMUDVUPQINOSF-NHZRKUKBSA-J MNXM3767 (R,R)-chrysanthemyl diphosphate C10H17O7P2 -3 311.1869 InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/p-3/t8-,9-/m1/s1 CC(C)=C[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C1(C)C chebi:58819 AORLUAKWVIEOLL-RKDXNWHRSA-K MNXM3769 (S)-2-hydroxyoctadecanoate C18H35O3 -1 299.4692 InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1 CCCCCCCCCCCCCCCC[C@H](O)C([O-])=O chebi:58386 KIHBGTRZFAVZRV-KRWDZBQOSA-M MNXM3770 (S)-camphor C10H16O 0 152.2334 InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1 CC1(C)[C@H]2CC[C@]1(C)C(=O)C2 chebi:15397 DSSYKIVIOFKYAU-OIBJUYFYSA-N MNXM3771 1(F)-alpha-D-galactosylraffinose C24H42O21 0 666.5777 InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-4-9-12(30)16(34)19(37)23(43-9)45-24(20(38)13(31)8(3-27)44-24)5-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 OC[C@H]1O[C@@](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O chebi:27603 BNOGJEJAYILSFT-XNSRJBNMSA-N MNXM3772 1,2,3,6-tetrakis-O-galloyl-beta-D-glucose C34H28O22 0 788.5729 InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1 O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 chebi:17527 RATQVALKDAUZBW-XPMKZLBQSA-N MNXM3773 1,2-benzoquinone C6H4O2 0 108.0948 InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H O=C1C=CC=CC1=O chebi:17253 WOAHJDHKFWSLKE-UHFFFAOYSA-N MNXM3774 1,2-Diacyl-sn-glycerol (dihexadec-9-enoyl, n-C16:1) C35H64O5 0 NA bigg:12dgr161 NA MNXM3775 1,2-Diacyl-sn-glycerol (dioctadec-11-enoyl, n-C18:1) C39H72O5 0 NA bigg:12dgr181 NA MNXM3776 1,5-anhydro-D-glucitol C6H12O5 0 164.1565 InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O chebi:16070 MPCAJMNYNOGXPB-SLPGGIOYSA-N MNXM3777 1,5-anhydro-D-mannitol C6H12O5 0 164.1565 InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1 OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O chebi:49182 MPCAJMNYNOGXPB-KVTDHHQDSA-N MNXM3778 1-acyl-2-[(R)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine C27H51NO9PR 0 CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C chebi:86048 MNXM3780 1-O-alpha-D-galactosyl-sn-glycerol 3-phosphate C9H17O11P -2 332.1995 InChI=1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1 OC[C@H]1O[C@H](OC[C@@H](O)COP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O chebi:58330 VFHNNRXYOUPLDR-XIBIAKPJSA-L MNXM3781 1-chloro-2,2-bis(4'-chlorophenyl)ethylene C14H9Cl3 0 283.58 InChI=1S/C14H9Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-9H ClC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 chebi:27454 LNKQQZFLNUVWQQ-UHFFFAOYSA-N MNXM3782 1-hydroxylimonen-2-one C10H16O2 0 168.2328 InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3 CC(=C)C1CCC(C)(O)C(=O)C1 chebi:50246 JEQLRDRDFLXSHY-UHFFFAOYSA-N MNXM3783 10-deoxymethynolide C17H28O4 0 296.4018 InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C chebi:29461 NZUJVBSYQXETNF-PQWITYJESA-N MNXM3784 10-formyldihydrofolate C20H19N7O7 -2 469.4087 InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1 [H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O chebi:57452 UXFQDXABPXWSTK-ZDUSSCGKSA-L MNXM3785 10-hydroxycaprate C10H19O3 -1 187.2566 InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/p-1 OCCCCCCCCCC([O-])=O chebi:11305 YJCJVMMDTBEITC-UHFFFAOYSA-M MNXM3786 5beta-dihydrocortisol C21H32O5 0 364.4758 InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12-,14+,15+,16+,18-,19+,20+,21+/m1/s1 [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C chebi:732 ACSFOIGNUQUIGE-AIPUTVCKSA-N MNXM3787 11beta-hydroxyprogesterone C21H30O3 0 330.4611 InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1 [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:28247 BFZHCUBIASXHPK-ATWVFEABSA-N MNXM3788 13-(beta-D-glucosyloxy)docosanoate C28H53O8 -1 517.7162 InChI=1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/p-1/t22?,23-,25-,26+,27-,28-/m1/s1 CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:36487 MVSYTBQOJXSHFZ-SFOFOFCKSA-M MNXM3789 13-cis-retinol C20H30O 0 286.4516 InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13- C\C(=C\CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C chebi:45479 FPIPGXGPPPQFEQ-HWCYFHEPSA-N MNXM3790 13-hydroxylupanine C15H25N2O2 1 265.3707 InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/p+1/t10-,11-,12+,13-,14-/m1/s1 [H][C@]12CCCC(=O)N1C[C@H]1C[C@@H]2C[NH+]2CC[C@H](O)C[C@]12[H] chebi:58446 JVYKIBAJVKEZSQ-RKQHYHRCSA-O MNXM3791 14'-apo-beta-carotenal C22H30O 0 310.473 InChI=1S/C22H30O/c1-18(10-6-7-17-23)11-8-12-19(2)14-15-21-20(3)13-9-16-22(21,4)5/h6-8,10-12,14-15,17H,9,13,16H2,1-5H3/b7-6+,11-8+,15-14+,18-10+,19-12+ [H]C(=O)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C chebi:17457 NGISIFNAHMKVQR-SSRYJDFZSA-N MNXM3792 15-dehydro-prostaglandin I2(1-) C20H29O5 -1 349.4418 InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1 [H][C@]12C[C@@H](O)[C@H](\C=C\C(=O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC([O-])=O chebi:57407 YCLHGWBUIYKBPM-ABXKVQRYSA-M MNXM3794 16alpha-hydroxyestrone C18H22O3 0 286.3655 InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1 [H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] chebi:776 WPOCIZJTELRQMF-QFXBJFAPSA-N MNXM3795 16alpha-hydroxysteroid chebi:16799 MNXM3796 17alpha,21-dihydroxypregnenolone C21H32O4 0 348.4764 InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1 [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C chebi:27832 JNHJGXQUDOYJAK-IYRCEVNGSA-N MNXM3797 1beta,3beta,4alpha-p-menthane-3,8-diol C10H20O2 0 172.2646 InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1 C[C@@H]1CC[C@H]([C@H](O)C1)C(C)(C)O chebi:16053 LMXFTMYMHGYJEI-IWSPIJDZSA-N MNXM3798 2'-hydroxybiphenyl-2-sulfinate C12H9O3S -1 233.264 InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)/p-1 Oc1ccccc1-c1ccccc1S([O-])=O chebi:18218 HPKSNFTYZHYEKV-UHFFFAOYSA-M MNXM3799 2'-O-methyllicodione C16H13O5 -1 285.272 InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3/p-1 COc1cc(O)ccc1C(=O)CC(=O)c1ccc([O-])cc1 chebi:77642 DMOSJPZKOKLUKK-UHFFFAOYSA-M MNXM3800 2,3,5,6-tetrachlorophenol C6HCl4O -1 230.884 InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H/p-1 [O-]c1c(Cl)c(Cl)cc(Cl)c1Cl chebi:59815 KEWNKZNZRIAIAK-UHFFFAOYSA-M MNXM3801 2,3-dihydrobiochanin A C16H14O5 0 286.2794 InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3 COc1ccc(cc1)C1COc2cc(O)cc(O)c2C1=O chebi:15712 XPZQBSCTDLGDBP-UHFFFAOYSA-N MNXM3802 2,3-dihydroxyindole C8H7NO2 0 149.1467 InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,9-11H Oc1[nH]c2ccccc2c1O chebi:17828 PGNRLPTYNKQQDY-UHFFFAOYSA-N MNXM3803 3,5-dihydroxy-1,4-naphthoquinone C10H5O4 -1 189.1448 InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H/p-1 Oc1cccc2C(=O)C=C([O-])C(=O)c12 chebi:58026 VYGYXAIGQZWAQC-UHFFFAOYSA-M MNXM3804 2-(3-amino-3-carboxypropyl)-L-histidine C10H16N4O4 0 256.2584 InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1 [NH3+]C(CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O chebi:58031 CJCSNWWKPUXVRD-MLWJPKLSSA-N MNXM3805 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine C11H18N4O4 0 270.285 InChI=1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8?/m0/s1 C[NH2+]C(CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O chebi:57784 YBMOTEQVMANKGX-JAMMHHFISA-N MNXM3806 2-aminobenzenesulfonate C6H6NO3S -1 172.182 InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1 Nc1ccccc1S([O-])(=O)=O chebi:15942 ZMCHBSMFKQYNKA-UHFFFAOYSA-M MNXM3807 2-carboxy-D-arabinitol C6H11O7 -1 195.1479 InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,6-/m1/s1 OC[C@@H](O)[C@@H](O)[C@](O)(CO)C([O-])=O chebi:58008 XONDRGRALZTVKD-ZMIZWQJLSA-M MNXM3808 2-chlorooxirane C2H3ClO 0 78.498 InChI=1S/C2H3ClO/c3-2-1-4-2/h2H,1H2 ClC1CO1 chebi:29129 WBNCHVFLFSFIGK-UHFFFAOYSA-N MNXM3809 2-deoxy-D-glucose 6-phosphate C6H11O8P -2 242.1216 InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5?,6+/m1/s1 OC1C[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O1 chebi:84760 UQJFZAAGZAYVKZ-CERMHHMHSA-L MNXM3811 2-hydroxy-3-oxoadipate C6H6O6 -2 174.1093 InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/p-2 OC(C([O-])=O)C(=O)CCC([O-])=O chebi:57712 DVIFFQAOYQDXGL-UHFFFAOYSA-L MNXM3812 2-hydroxyadipate(2-) C6H8O5 -2 160.1258 InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2 OC(CCCC([O-])=O)C([O-])=O chebi:57987 OTTXIFWBPRRYOG-UHFFFAOYSA-L MNXM3813 2-hydroxyestrone C18H22O3 0 286.3655 InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3cc(O)c(O)cc3CC[C@@]21[H] chebi:1156 SWINWPBPEKHUOD-JPVZDGGYSA-N MNXM3814 2-hydroxylaminobenzoic acid C7H6NO3 -1 152.128 InChI=1S/C7H7NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4,8,11H,(H,9,10)/p-1 ONc1ccccc1C([O-])=O chebi:25618 JKRIWPXSEMPTNP-UHFFFAOYSA-M MNXM3815 2-hydroxypropyl phosphate(2-) C3H7O5P -2 154.0595 InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-2 CC(O)COP([O-])([O-])=O chebi:58352 PDKDLYHHQBVFJL-UHFFFAOYSA-L MNXM3816 2-methylpropan-1-amine C4H12N 1 74.1442 InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3/p+1 CC(C)C[NH3+] chebi:57601 KDSNLYIMUZNERS-UHFFFAOYSA-O MNXM3817 2-O-(beta-D-glucosyl)-sn-glycerol C9H18O8 0 254.2344 InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1 OCC(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:17765 AQTKXCPRNZDOJU-SYHAXYEDSA-N MNXM3818 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glycerate C15H24O17P -3 507.3163 InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/p-3/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1 OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:62602 JGKAZLJSKYSZED-MQZSKFSESA-K MNXM3819 2-Oxo-6-methylthiohexanoic acid C7H11O3S -1 175.226 InChI=1S/C7H12O3S/c1-11-5-3-2-4-6(8)7(9)10/h2-5H2,1H3,(H,9,10)/p-1 CSCCCCC(=O)C([O-])=O chebi:80965 GRUGZHAOXOPASC-UHFFFAOYSA-M MNXM3820 2-Oxo-7-methylthioheptanoic acid C8H13O3S -1 189.253 InChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)/p-1 CSCCCCCC(=O)C([O-])=O chebi:80968 TWAIOPPFLZEXCO-UHFFFAOYSA-M MNXM3821 2-Oxo-8-methylthiooctanoic acid C9H15O3S -1 203.279 InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)/p-1 CSCCCCCCC(=O)C([O-])=O chebi:80971 QDZNKMGEHAHOTA-UHFFFAOYSA-M MNXM3822 2-Oxo-9-methylthiononanoic acid C10H17O3S -1 217.306 InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)/p-1 CSCCCCCCCC(=O)C([O-])=O chebi:80974 MJGXIOUQXYXGLP-UHFFFAOYSA-M MNXM3823 20-hydroxy-leukotriene E4(1-) C23H36NO6S -1 454.601 InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1 [NH3+][C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O chebi:58584 BJRMBXPQAMDCMG-CMJQBAFXSA-M MNXM3824 20-hydroxycholesterol C27H46O2 0 402.6529 InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 [H][C@@]12CC[C@]([H])([C@@](C)(O)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C chebi:1296 MCKLJFJEQRYRQT-APGJSSKUSA-N MNXM3825 21-Hydroxy-5beta-pregnane-3,11,20-trione C21H30O4 0 346.4605 InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-16,19,22H,3-11H2,1-2H3/t12?,14-,15-,16?,19+,20-,21-/m0/s1 [H][C@@]12CCC(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2CC(=O)CC[C@]12C chebi:1298 ZDUVZJUTJOBJHS-CRQIWHQQSA-N MNXM3826 23,24-dihydrocucurbitacin B C32H48O8 0 560.7187 InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 [H][C@@]1([C@H](O)C[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)[C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O chebi:62217 QZJJDOYZVRUEDY-NRNCYQGDSA-N MNXM3827 26-hydroxycholesterol 3-sulfate C27H45O5S -1 481.709 InChI=1S/C27H46O5S/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(32-33(29,30)31)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28H,5-7,9-17H2,1-4H3,(H,29,30,31)/p-1/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CCCC(C)CO chebi:35419 QCSROMOVNFYJNF-CCDZVGGQSA-M MNXM3828 3''-adenylylstreptomycin C31H53N12O18P 2 912.7948 InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1 C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 chebi:58605 XXCKFFAFJMNLBC-YSLWDUGSSA-P MNXM3829 3''-hydroxy-geranylhydroquinone C16H22O3 0 262.3441 InChI=1S/C16H22O3/c1-12(2)4-3-5-13(11-17)6-7-14-10-15(18)8-9-16(14)19/h4,6,8-10,17-19H,3,5,7,11H2,1-2H3/b13-6- CC(C)=CCC\C(CO)=C\Cc1cc(O)ccc1O chebi:61158 JIPPNUPHXUEYHJ-MLPAPPSSSA-N MNXM3830 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone C17H13O8 -1 345.2809 InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3/p-1 COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c([O-])c1O chebi:77769 WGWGXVOAFMLMJZ-UHFFFAOYSA-M MNXM3831 3'-demethylstaurosporinium(1+) C27H25N4O3 1 453.5119 InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/p+1/t16-,19-,25-,27+/m1/s1 C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 chebi:57473 YFYYWLWHOINTHH-FCHZLITKSA-O MNXM3833 N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-beta-D-mannosyl group C20H34NO15R 0 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@H](-*)O[C@H](CO)[C@H]1O chebi:32618 MNXM3834 3-beta-D-glucuronosyl-3-beta-D-galactosyl-4-beta-D-galactosyl-O-beta-D-xylosylprotein C27H41N2O23R2 -1 OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OC[C@H](NC(*)=O)C(=O)N*)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O chebi:16936 MNXM3835 3-Carbamoyl-2-phenylpropionaldehyde C10H11NO3 0 193.1992 InChI=1S/C10H11NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-6,9H,7H2,(H2,11,13) NC(=O)OCC(C=O)c1ccccc1 chebi:80586 XUCMSYZLYLONTH-UHFFFAOYSA-N MNXM3836 3-chloro-D-alanine C3H6ClNO2 0 123.538 InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1 [NH3+][C@H](CCl)C([O-])=O chebi:47291 ASBJGPTTYPEMLP-UWTATZPHSA-N MNXM3837 3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine(3-) C12H18NO17S2 -3 512.399 InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/p-3/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1 O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1NS([O-])(=O)=O chebi:58150 CRPMVGCTWVCEFA-STDISIGGSA-K MNXM3838 4-hydroxy-3-all-trans-decaprenylbenzoate C57H85O3 -1 818.2835 InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/p-1/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O chebi:84503 CMPNJZREBHCPHN-LTNIBBDRSA-M MNXM3840 S-sulfanyl-L-cysteine C3H7NO2S2 0 153.223 InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 [NH3+][C@@H](CSS)C([O-])=O chebi:58591 XBKONSCREBSMCS-REOHCLBHSA-N MNXM3841 3-geranyl-4-hydroxybenzoate C17H21O3 -1 273.3474 InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/p-1/b13-7+ CC(C)=CCC\C(C)=C\Cc1cc(ccc1O)C([O-])=O chebi:60878 HKIMBCGCVPYUTJ-NTUHNPAUSA-M MNXM3843 3-Hydroxyoctadecanoyl-[acp] C18H35O2SR 0 CCCCCCCCCCCCCCCC(O)CC(=O)S[*] chebi:80387 MNXM3844 3-hydroxyhexadecanoate C16H31O3 -1 271.4161 InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1 CCCCCCCCCCCCCC(O)CC([O-])=O chebi:76613 CBWALJHXHCJYTE-UHFFFAOYSA-M MNXM3845 3-hydroxyquininium C20H25N2O3 1 341.4236 InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/p+1/t13-,18-,19+,20+/m0/s1 [H][C@]1(C[C@@H]2CC[N@H+]1C[C@]2(O)C=C)[C@H](O)c1ccnc2ccc(OC)cc12 chebi:58234 BSRUJCFCZKMFMB-YGHPHNMRSA-O MNXM3846 3-Isochromanone C9H8O2 0 148.1586 InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2 O=C1Cc2ccccc2CO1 chebi:28170 ILHLUZUMRJQEAH-UHFFFAOYSA-N MNXM3847 3-mercapto-2-mercaptomethylpropanoate(1-) C4H7O2S2 -1 151.228 InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/p-1 [O-]C(=O)C(CS)CS chebi:58322 KRHAHEQEKNJCSD-UHFFFAOYSA-M MNXM3848 3-methoxytyramine C9H14NO2 1 168.2124 InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3/p+1 COc1cc(CC[NH3+])ccc1O chebi:1582 DIVQKHQLANKJQO-UHFFFAOYSA-O MNXM3849 3-nitroacrylate C3H2NO4 -1 116.0528 InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/p-1/b2-1+ [O-]C(=O)\C=C\[N+]([O-])=O chebi:58205 MBNRADMGBBUWJK-OWOJBTEDSA-M MNXM3850 3-oxalomalate(3-) C6H3O8 -3 203.0849 InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/p-3 OC(C(C([O-])=O)C(=O)C([O-])=O)C([O-])=O chebi:15593 YILAUJBAPQXZGM-UHFFFAOYSA-K MNXM3851 3-oxo-4-methylpentanoate C6H9O3 -1 129.1344 InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1 CC(C)C(=O)CC([O-])=O chebi:62222 ZXLSKTZECNUVIS-UHFFFAOYSA-M MNXM3852 3-oxo-5,6-didehydrosuberyl-CoA C29H39N7O20P3S -5 930.644 InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-5/b4-3+/t17-,22-,23-,24+,28-/m1/s1 [H]C(CC([O-])=O)=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:63255 IFFFDKYRRUVOFP-HURBHMQQSA-I MNXM3853 a 3-oxo-Delta(4)-steroid C19H28O 0 272.425 InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h12,15-17H,3-11H2,1-2H3 CC12CCCC1C1CCC3=CC(=O)CCC3(C)C1CC2 chebi:47909 MSEZLHAVPJYYIQ-UHFFFAOYSA-N MNXM3855 3alpha-hydroxyglycyrrhetinate C30H45O4 -1 469.6764 InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22+,23+,26+,27-,28-,29+,30+/m0/s1 [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O chebi:57729 MPDGHEJMBKOTSU-GBWCSKBLSA-M MNXM3857 4'-O-beta-D-glucosyl-cis-4-coumarate C15H17O8 -1 325.2912 InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-3-/t10-,12-,13+,14-,15-/m1/s1 OC[C@H]1O[C@@H](Oc2ccc(\C=C/C([O-])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:47892 LJFYQZQUAULRDF-LSSWKVNRSA-M MNXM3859 4-(beta-D-glucosyloxy)benzoate C13H15O8 -1 299.2539 InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1 OC[C@H]1O[C@@H](Oc2ccc(cc2)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:11935 XSSDYIMYZONMBL-BZNQNGANSA-M MNXM3860 4-(dimethylamino)phenylazoxybenzene C14H15N3O 0 241.2884 InChI=1S/C14H15N3O/c1-16(2)13-10-8-12(9-11-13)15-17(18)14-6-4-3-5-7-14/h3-11H,1-2H3/b17-15- CN(C)c1ccc(cc1)\N=[N+](/[O-])c1ccccc1 chebi:17467 AVLLFBZLCFQWSX-ICFOKQHNSA-N MNXM3861 4-hydroxybut-2-ynal C4H4O2 0 84.0734 InChI=1S/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2 [H]C(=O)C#CCO chebi:16711 QAPQYLWHUDXNHY-UHFFFAOYSA-N MNXM3863 4-hydroxyphenyl acetate C8H8O3 0 152.1473 InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3 CC(=O)Oc1ccc(O)cc1 chebi:31128 HBMCQTHGYMTCOF-UHFFFAOYSA-N MNXM3866 4-methylumbelliferone C10H8O3 0 176.1687 InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 Cc1cc(=O)oc2cc(O)ccc12 chebi:17224 HSHNITRMYYLLCV-UHFFFAOYSA-N MNXM3867 4-nitrophenyl phosphate C6H4NO6P -2 217.0739 InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/p-2 [O-][N+](=O)c1ccc(OP([O-])([O-])=O)cc1 chebi:61146 XZKIHKMTEMTJQX-UHFFFAOYSA-L MNXM3868 4-oxocyclohexanecarboxylate C7H9O3 -1 141.1451 InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)/p-1 [O-]C(=O)C1CCC(=O)CC1 chebi:15777 OWLXUYGCLDGHJJ-UHFFFAOYSA-M MNXM3869 5'-O-beta-D-glucosylpyridoxine C14H21NO8 0 331.3184 InChI=1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1 Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O chebi:17382 MDLTWTOQCHCLSZ-RGCYKPLRSA-N MNXM3870 5,12-dihydroxanthommatin(1-) C20H14N3O8 -1 424.341 InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,23,26H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1 [NH3+]C(CC(=O)c1cccc2Oc3cc(O)c4nc(cc(O)c4c3Nc12)C([O-])=O)C([O-])=O chebi:57710 WSRZQBTZCCBWOL-UHFFFAOYSA-M MNXM3871 5,6,7,8-tetrahydro-2-naphthoic acid C11H11O2 -1 175.2044 InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)/p-1 [O-]C(=O)c1ccc2CCCCc2c1 chebi:34447 RSWXAGBBPCRION-UHFFFAOYSA-M MNXM3873 (E)-5-hydroxyconiferyl alcohol C10H12O4 0 196.1999 InChI=1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3/b3-2+ COc1cc(\C=C\CO)cc(O)c1O chebi:31135 NPNAJGCZQBQWQZ-NSCUHMNNSA-N MNXM3874 5-O-(indol-3-ylacetyl)-myo-inositol D-galactoside C22H29NO12 0 499.4652 InChI=1S/C22H29NO12/c24-7-11-13(26)14(27)18(31)22(33-11)35-21-17(30)15(28)16(29)20(19(21)32)34-12(25)5-8-6-23-10-4-2-1-3-9(8)10/h1-4,6,11,13-24,26-32H,5,7H2/t11-,13+,14+,15-,16+,17+,18-,19-,20+,21-,22?/m1/s1 OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O chebi:17391 VHFRZSJSHFOBOM-AJQUYQQFSA-N MNXM3876 5beta-scymnol C27H48O6 0 468.6664 InChI=1S/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CC[C@@H](O)C(CO)CO chebi:50106 DIPHJTHZUWDJIK-JPLAUYQNSA-N MNXM3877 6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate C14H12N2O8 -2 336.2548 InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p-2 [NH3+]C(CC1=CC2=C(NC(CC2C([O-])=O)C([O-])=O)C(=O)C1=O)C([O-])=O chebi:58778 UMYDVEVERVKIFT-UHFFFAOYSA-L MNXM3879 6-hydroxymellein C10H10O4 0 194.184 InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1 [H][C@@]1(C)Cc2cc(O)cc(O)c2C(=O)O1 chebi:16368 DHLPMLVSBRRUGA-RXMQYKEDSA-N MNXM3880 a 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranose C11H20O10 0 312.2705 InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11+/m1/s1 O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O chebi:16405 QYNRIDLOTGRNML-IGQSMMPPSA-N MNXM3881 6beta-hydroxy-17beta-estradiol C18H24O3 0 288.3814 InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3[C@H](O)C[C@@]21[H] chebi:16784 QZZRQURPSRWTLG-UXCAXZQLSA-N MNXM3882 7-isopropyl-4-methyloxepan-2-one C10H18O2 0 170.2487 InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3 CC(C)C1CCC(C)CC(=O)O1 chebi:50243 GGAXPLCKKANQED-UHFFFAOYSA-N MNXM3883 7-Mercaptoheptanoylthreonine C11H20NO4S -1 262.346 InChI=1S/C11H21NO4S/c1-8(13)10(11(15)16)12-9(14)6-4-2-3-5-7-17/h8,10,13,17H,2-7H2,1H3,(H,12,14)(H,15,16)/p-1/t8-,10+/m1/s1 C[C@@H](O)[C@H](NC(=O)CCCCCCS)C([O-])=O chebi:80592 MZUIODFZFFPDDR-SCZZXKLOSA-M MNXM3884 N(7)-methylguanosine 5'-diphosphate C11H15N5O11P2 -2 455.2123 InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p-2/t4-,6-,7-,10-/m1/s1 C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12 chebi:63714 SBASPRRECYVBRF-KQYNXXCUSA-L MNXM3885 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid C24H35O5 -1 403.5322 InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/p-1/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O chebi:49269 ZZUMXQCSMJCDDC-DFQOQHGMSA-M MNXM3886 8'-apo-beta-carotenol C30H42O 0 418.6539 InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+ C\C(CO)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C chebi:18092 YKSARTKNUYWHKA-DOKBYWHISA-N MNXM3887 8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1 C27H28N3O13S -1 634.589 InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/p-1/t10-,11-,20+,21+,26-,27-/m0/s1 [H][C@]12O[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)[C@H](O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12 chebi:2505 LYDBAPNRLUDIAS-GPQHGYBDSA-M MNXM3888 9,11alpha-epoxypregn-4-ene-3,20-dione C21H28O3 0 328.4452 InChI=1S/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1 [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:17206 FFMULFMLARAIRH-OUZKAEIWSA-N MNXM3889 9-cis,11-trans-octadecadienoate C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/b8-7+,10-9- CCCCCC\C=C\C=C/CCCCCCCC([O-])=O chebi:17539 JBYXPOFIGCOSSB-GOJKSUSPSA-M MNXM3890 9alpha-hydroxyandrosta-1,4-diene-3,17-dione C19H24O3 0 300.3921 InChI=1S/C19H24O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h7-8,11,14-15,22H,3-6,9-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1(O)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C chebi:63641 JCEUDJXAQHPZGL-PLOWYNNNSA-N MNXM3891 [Enzyme]-S-sulfanylcysteine C4H6N2O2S2R2 0 SSC[C@H](NC([*])=O)C(=O)N[*] kegg:C15812 MNXM3892 acenaphthoquinone C12H6O2 0 182.1748 InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H O=c1c2cccc3cccc(c23)c1=O chebi:15342 AFPRJLBZLPBTPZ-UHFFFAOYSA-N MNXM3893 acetylacetone C5H8O2 0 100.1158 InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 CC(=O)CC(C)=O chebi:14750 YRKCREAYFQTBPV-UHFFFAOYSA-N MNXM3894 acetylpyruvate C5H5O4 -1 129.0913 InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/p-1 CC(=O)CC(=O)C([O-])=O chebi:15360 UNRQTHVKJQUDDF-UHFFFAOYSA-M MNXM3895 acyl-acid 0 NA seed:cpd16863 MNXM3896 adenosine 5'-pentaphosphate C10H12N5O19P5 -6 661.0965 InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/p-6/t4-,6-,7-,10-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:63813 WYJWVZZCMBUPSP-KQYNXXCUSA-H MNXM3897 Adonixanthin C40H54O3 0 582.855 InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1 C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C chebi:80217 YECXHLPYMXGEBI-ZNQVSPAOSA-N MNXM3898 aflatoxin B1 C17H12O6 0 312.2736 InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1 [H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12 chebi:2504 OQIQSTLJSLGHID-WNWIJWBNSA-N MNXM3899 alizarin C14H8O4 0 240.2109 InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O chebi:16866 RGCKGOZRHPZPFP-UHFFFAOYSA-N MNXM3900 an alkyl cinnamate C9H7O2R 0 [H]C(=Cc1ccccc1)C(=O)O[*] chebi:17958 MNXM3902 allocryptopine C21H23NO5 0 369.411 InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC chebi:17390 HYBRYAPKQCZIAE-UHFFFAOYSA-N MNXM3903 alpha-cryptoxanthin C40H56O 0 552.872 InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38-/m0/s1 C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C chebi:10223 ORAKUVXRZWMARG-XBBNTEQGSA-N MNXM3904 alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactosyl group C18H31O14R 0 C[C@@H]1O[C@@H](O[C@H]2C(-*)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O chebi:5484 MNXM3905 alpha-D-Man-(1->3)-[alpha-D-GlcNAc-(1->2)]-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man C32H55NO26 0 869.7702 InChI=1S/C32H55NO26/c1-7(39)33-13-19(45)14(40)9(3-35)52-29(13)59-27-24(56-30-23(49)20(46)15(41)10(4-36)53-30)18(44)12(6-38)55-32(27)58-26-22(48)17(43)11(5-37)54-31(26)57-25-21(47)16(42)8(2-34)51-28(25)50/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28?,29-,30-,31-,32-/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O chebi:29111 JMTBNWRTXSLTIC-IHGLRESESA-N MNXM3906 alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man C24H42O21 0 666.5777 InChI=1S/C24H42O21/c25-1-5-10(30)14(34)19(21(38)39-5)44-24-20(15(35)11(31)7(3-27)42-24)45-23-17(37)18(12(32)8(4-28)41-23)43-22-16(36)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22-,23-,24-/m1/s1 OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O chebi:17631 NXPDEZAEUSDDQF-SHOVVSDRSA-N MNXM3907 N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl group C17H27NO13R -1 [H][C@@](O)(CO)[C@@]([H])(O)[C@]1([H])O[C@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](-*)O[C@H](CO)[C@@H]1O)C([O-])=O chebi:136402 MNXM3908 N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11)-ceramide C42H72N2O21R -1 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:60079 MNXM3909 alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11')-N-acylsphing-4-enine C89H143N6O55R -4 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H]2NC(C)=O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:78455 MNXM3910 aminohydroquinone C6H7NO2 0 125.1253 InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2 Nc1cc(O)ccc1O chebi:13769 SBXKRBZKPQBLOD-UHFFFAOYSA-N MNXM3911 aminomalonate C3H4NO4 -1 118.0687 InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p-1 [NH3+]C(C([O-])=O)C([O-])=O chebi:58158 JINBYESILADKFW-UHFFFAOYSA-M MNXM3912 (+)-amorpha-4,11-diene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12-15H,1,5-8H2,2-4H3/t12-,13+,14+,15-/m1/s1 [H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(C)=C chebi:52026 HMTAHNDPLDKYJT-CBBWQLFWSA-N MNXM3913 angelicin C11H6O3 0 186.1635 InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H O=c1ccc2ccc3occc3c2o1 chebi:28928 XDROKJSWHURZGO-UHFFFAOYSA-N MNXM3914 anhydrotetracycline C22H22N2O7 0 426.4193 InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1 [H][C@@]12Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C chebi:58032 CXCVEERYMJZMMM-DOCRCCHOSA-N MNXM3916 arseno-mycothiol C17H29AsN2O15S -2 608.404 InChI=1S/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/p-2/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 CC(=O)N[C@@H](CS[As]([O-])([O-])=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O chebi:59655 UFFVRAZTLALLGR-FQBKTPCVSA-L MNXM3917 asparagusate C4H5O2S2 -1 149.212 InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1 [O-]C(=O)C1CSSC1 chebi:13862 AYGMEFRECNWRJC-UHFFFAOYSA-M MNXM3918 Bathorhodopsin C20H28R 0 C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=[*] chebi:2998 MNXM3919 benzonitrile C7H5N 0 103.1213 InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H N#Cc1ccccc1 chebi:27991 JFDZBHWFFUWGJE-UHFFFAOYSA-N MNXM3920 benzoylacetyl-CoA C30H38N7O18P3S -4 909.647 InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccccc1 chebi:27388 NHDPIYICCBKNNJ-FUEUKBNZSA-J MNXM3921 benzyl 2-methyl-3-oxobutanoate C12H14O3 0 206.2378 InChI=1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3 CC(C(C)=O)C(=O)OCc1ccccc1 chebi:16079 OKNHVWOSKITDKX-UHFFFAOYSA-N MNXM3922 benzyl benzoate C14H12O2 0 212.2439 InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 O=C(OCc1ccccc1)c1ccccc1 chebi:41237 SESFRYSPDFLNCH-UHFFFAOYSA-N MNXM3923 benzyl isothiocyanate C8H7NS 0 149.213 InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 S=C=NCc1ccccc1 chebi:17484 MDKCFLQDBWCQCV-UHFFFAOYSA-N MNXM3924 benzyl thiocyanate C8H7NS 0 149.213 InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2 N#CSCc1ccccc1 chebi:16017 ABNDFSOIUFLJAH-UHFFFAOYSA-N MNXM3925 bergaptol C11H5O4 -1 201.1555 InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H/p-1 [O-]c1c2ccoc2cc2oc(=O)ccc12 chebi:77728 GIJHDGJRTUSBJR-UHFFFAOYSA-M MNXM3926 3-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine C14H20NO11 -1 378.3092 InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-1/t5-,7+,8+,9+,10+,11+,13?,14-/m0/s1 CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O chebi:132151 DLGJWSVWTWEWBJ-ZDLRKIOHSA-M MNXM3927 beta-D-galactosyl-(1->3)-N-acetyl-D-glucosaminyl group C14H24NO10R 0 CC(=O)N[C@H]1C(-*)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chebi:18915 MNXM3928 beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl group C14H24NO10R 0 CC(=O)N[C@H]1[C@@H](-*)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chebi:16117 MNXM3929 beta-D-gentiobiosyl beta-D-glucosyl crocetin C38H54O19 0 814.824 InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1 C\C(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O chebi:62771 CZSBHMFVVLYIQQ-DRVLGOCHSA-N MNXM3930 beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate C69H113NO17P2 -2 1290.5806 InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O chebi:132174 UUCCUHBMBRNBLG-RDRPKIEGSA-L MNXM3931 Betanin C24H25N2O13 -1 549.4614 InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p-1/t12-,14-,17+,18+,19-,20+,24+/m0/s1 OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4\C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:3080 DHHFDKNIEVKVKS-FMOSSLLZSA-M MNXM3932 biotinate sulfoxide C10H15N2O4S -1 259.303 InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-,17?/m0/s1 [H][C@]12CS(=O)[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2 chebi:62046 KCSKCIQYNAOBNQ-YBSFLMRUSA-M MNXM3933 bis-gamma-glutamylcystine C16H24N4O10S2 -2 496.514 InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-2 [NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O chebi:58077 GOZJYXJJQVGDOJ-UHFFFAOYSA-L MNXM3934 bromochloromethane CH2BrCl 0 129.384 InChI=1S/CH2BrCl/c2-1-3/h1H2 ClCBr chebi:17194 JPOXNPPZZKNXOV-UHFFFAOYSA-N MNXM3935 but-2-yne-1,4-diol C4H6O2 0 86.0892 InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2 OCC#CCO chebi:16413 DLDJFQGPPSQZKI-UHFFFAOYSA-N MNXM3936 campest-4-en-3-one C28H46O 0 398.6642 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C chebi:18534 QQIOPZFVTIHASB-IMUDCKKOSA-N MNXM3938 canthaxanthin C40H52O2 0 564.8397 InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C chebi:3362 FDSDTBUPSURDBL-DKLMTRRASA-N MNXM3941 CDP-N-methylethanolamine(1-) C12H21N4O11P2 -1 459.2634 InChI=1S/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/p-1/t7-,9-,10-,11-/m1/s1 C[NH2+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O chebi:57547 RSPRLQAZJOAGFP-QCNRFFRDSA-M MNXM3943 chenodeoxycholate bile salts NA NA NA reactome:193453 NA MNXM3945 cholesteryl-beta-D-glucoside C33H56O6 0 548.7941 InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C chebi:17495 FSMCJUNYLQOAIM-UQBZCTSOSA-N MNXM3946 Chondroitin chains NA NA NA reactome:2065257 NA MNXM3947 cinnamyl alcohol C9H10O 0 134.1751 InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+ OCC=Cc1ccccc1 chebi:17177 OOCCDEMITAIZTP-QPJJXVBHSA-N MNXM3948 2-Hydroxy-6-keto-2,4-heptadienoate C7H7O4 -1 155.1286 InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1/b3-2-,6-4+ CC(=O)\C=C/C=C(/O)C([O-])=O chebi:1132 HVZGWILTESYJSP-MGLVMYNNSA-M MNXM3949 (3Z)-dodecenoyl-CoA C33H52N7O17P3S -4 943.791 InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b12-11-/t22-,26-,27-,28+,32-/m1/s1 CCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:58543 XEMIVMKTVGRFTD-REDSNERGSA-J MNXM3950 coformycin C11H17N4O5 1 285.2759 InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/t5-,6-,8-,9-,11-/m1/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=[NH+]c12 chebi:57682 YOOVTUPUBVHMPG-LODYRLCVSA-O MNXM3952 crocetin C20H22O4 -2 326.3874 InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/p-2/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+ C\C(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C([O-])=O chebi:62767 PANKHBYNKQNAHN-MQQNZMFNSA-L MNXM3953 cucurbitacin B C32H46O8 0 558.7028 InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 [H][C@@]1([C@H](O)C[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)[C@@](C)(O)C(=O)\C=C\C(C)(C)OC(C)=O chebi:3941 IXQKXEUSCPEQRD-DKRGWESNSA-N MNXM3954 curcumin C21H20O6 0 368.3799 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O chebi:3962 VFLDPWHFBUODDF-FCXRPNKRSA-N MNXM3956 cyclohex-1-ene-1-carbonyl-CoA C28H40N7O17P3S -4 871.642 InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1 chebi:76270 YTTZSBMCHSFQSJ-TYHXJLICSA-J MNXM3957 cyclohexyl isocyanide C7H12N 1 110.1763 InChI=1S/C7H12N/c1-8-7-5-3-2-4-6-7/h1,7H,2-6H2/q+1 C#[N+]C1CCCCC1 chebi:58334 CUAGXVQIGHFUSI-UHFFFAOYSA-N MNXM3958 Cypridina luciferin C22H28N7O 1 406.5035 InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/p+1/t13-/m0/s1 [H][C@](C)(CC)c1nc2c(CCCNC(N)=[NH2+])[nH]c(cn2c1=O)-c1c[nH]c2ccccc12 chebi:58006 ZWPWSXGBDMGKKS-ZDUSSCGKSA-O MNXM3959 D-1,4-dithiothreitol C4H10O2S2 0 154.251 InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1 O[C@H](CS)[C@H](O)CS chebi:42170 VHJLVAABSRFDPM-QWWZWVQMSA-N MNXM3960 aldehydo-D-allose 6-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5-,6+/m1/s1 [H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O metacyc:D-ALLOSE-6-PHOSPHATE VFRROHXSMXFLSN-MOJAZDJTSA-L MNXM3962 D-apiitol C5H12O5 0 152.1458 InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m0/s1 OC[C@H](O)C(O)(CO)CO chebi:17702 SDXWEZQDLHNYFR-BYPYZUCNSA-N MNXM3963 D-erythro-isocitrate(3-) C6H5O7 -3 189.1013 InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4-/m0/s1 O[C@@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O chebi:15563 ODBLHEXUDAPZAU-OKKQSCSOSA-K MNXM3966 D-lysopine C9H18N2O4 0 218.2502 InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1 C[C@@H]([NH2+][C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O chebi:58058 ZZYYVZYAZCMNPG-RQJHMYQMSA-N MNXM3967 D-threitol C4H10O4 0 122.1198 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1 OC[C@@H](O)[C@H](O)CO chebi:48300 UNXHWFMMPAWVPI-QWWZWVQMSA-N MNXM3968 deacetylipecoside(1+) C25H34NO11 1 524.537 InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1 [H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)OC)[NH2+]CCc2cc(O)c(O)cc12 chebi:58379 MTAVTRZTGFLKSC-MDXCLUIBSA-O MNXM3971 demethoxycurcumin C20H18O5 0 338.3539 InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+ COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)cc2)ccc1O chebi:65737 HJTVQHVGMGKONQ-LUZURFALSA-N MNXM3972 deoxycholoyl-CoA C45H70N7O19P3S -4 1138.061 InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 [H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C chebi:58810 YTGXPYMXYISPEB-SIQRDODDSA-J MNXM3973 depurinated DNA chebi:16539 MNXM3974 di-trans,octa-cis-undecaprenol C55H90O 0 767.3025 InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO chebi:61216 TXKJNHBRVLCYFX-NTDVEAECSA-N MNXM3975 diethyl (2R,3R)-2-hydroxy-3-methylsuccinate C9H16O5 0 204.2203 InChI=1S/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1 CCOC(=O)[C@H](C)[C@@H](O)C(=O)OCC chebi:17132 UNVUFOXAXGOVFT-RNFRBKRXSA-N MNXM3977 Dihydrokalafungin C16H13O6 -1 301.2714 InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/p-1/t7-,8+/m1/s1 C[C@H]1O[C@H](CC([O-])=O)CC2=C1C(=O)c1c(O)cccc1C2=O chebi:31491 ZCJHPTKRISJQTN-SFYZADRCSA-M MNXM3978 dimethyl sulfone C2H6O2S 0 94.133 InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 CS(C)(=O)=O chebi:9349 HHVIBTZHLRERCL-UHFFFAOYSA-N MNXM3979 dimethylarsinate C2H6AsO2 -1 136.99 InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1 C[As](C)([O-])=O chebi:16223 OGGXGZAMXPVRFZ-UHFFFAOYSA-M MNXM3980 diphthine C13H22N4O4 0 298.3382 InChI=1S/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/t9-,10-/m0/s1 C[N+](C)(C)[C@@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O chebi:18054 CBQVLMCHMFGPMX-UWVGGRQHSA-N MNXM3982 dolichyl D-xylosyl phosphate C25H44O8P(C5H8)n -1 chebi:58096 MNXM3983 dTDP-alpha-D-mycaminose C18H30N3O14P2 -1 574.3906 InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-1/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C chebi:63268 IJJNPDQFXCRKOA-WHRNYZGVSA-M MNXM3984 dTDP-alpha-D-fucose C16H24N2O15P2 -2 546.3148 InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O chebi:73933 ZOSQFDVXNQFKBY-FQLHZTMTSA-L MNXM3985 dTDP-L-olivose C16H24N2O14P2 -2 530.3154 InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9-,10-,11+,12+,13+,14-/m0/s1 C[C@@H]1O[C@@H](C[C@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:29733 GLUZBIYLBPDBPE-LITXJTQSSA-L MNXM3986 dTDP-beta-L-mycarose C17H26N2O14P2 -2 544.342 InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-2/t9-,10-,11+,12+,13+,14-,17+/m0/s1 C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:76814 WILFWCJMOXHLEQ-ORWDRJNOSA-L MNXM3988 5-phosphonooxy-L-lysine C6H14N2O6P -1 241.1595 InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4-,5+/m1/s1 [NH3+]C[C@@H](CC[C@H]([NH3+])C([O-])=O)OP([O-])([O-])=O chebi:57882 WLPXLNNUXMDSPG-UHNVWZDZSA-M MNXM3989 (2E,6E)-farnesoate C15H23O2 -1 235.3425 InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/p-1/b13-9+,14-11+ CC(C)=CCC\C(C)=C\CC\C(C)=C\C([O-])=O chebi:83276 WJHFZYAELPOJIV-IJFRVEDASA-M MNXM3990 fa1 C14H27O2 -1 227 NA seed:cpd11430 MNXM3991 feruloylacetyl-CoA C33H42N7O20P3S -4 981.71 InChI=1S/C33H46N7O20P3S/c1-33(2,28(46)31(47)36-9-8-23(43)35-10-11-64-24(44)13-19(41)6-4-18-5-7-20(42)21(12-18)55-3)15-57-63(53,54)60-62(51,52)56-14-22-27(59-61(48,49)50)26(45)32(58-22)40-17-39-25-29(34)37-16-38-30(25)40/h4-7,12,16-17,22,26-28,32,42,45-46H,8-11,13-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-4/b6-4+/t22-,26-,27-,28?,32-/m1/s1 COc1cc(C=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O chebi:71221 KBVPPTKWCRMUEW-MKBARTHHSA-J MNXM3992 fusicocca-2,10(14)-diene C20H32 0 272.4681 InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h13-14,17H,6-12H2,1-5H3/t14-,17-,20+/m0/s1 [H][C@@]12CCC(C)=C1C[C@@]1(C)CCC(C(C)C)=C1CC[C@@H]2C chebi:52463 PZSFDLBSQBBRAM-GZRFBZBPSA-N MNXM3993 Gibberellin A37 open lactone C20H26O6 -2 362.4179 InChI=1S/C20H28O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/p-2/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 [H][C@@]12C[C@@]3(CC1=C)[C@@]([H])(CC2)[C@]1(CO)CC[C@]([H])(O)[C@@](C)(C([O-])=O)[C@@]1([H])[C@]3([H])C([O-])=O seed:cpd08657 UAKKWAVFAPTAOA-SQLMURCQSA-L MNXM3995 (6Z,9Z,12Z)-octadecatrienoate C18H29O2 -1 277.4222 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12- CCCCC\C=C/C\C=C/C\C=C/CCCCC([O-])=O chebi:32391 VZCCETWTMQHEPK-QNEBEIHSSA-M MNXM3996 garbanzol C15H12O5 0 272.2528 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1 O[C@@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(O)cc1 chebi:27587 VRTGGIJPIYOHGT-LSDHHAIUSA-N MNXM3998 GDP-L-gulose C16H23N5O16P2 -2 603.3263 InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5+,7+,8+,9-,10+,11-,14?,15+/m0/s1 Nc1nc2n(cnc2c(=O)[nH]1)C1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O chebi:80182 MVMSCBBUIHUTGJ-KTEPSGLNSA-L MNXM3999 gibberellin A36 C20H24O6 -2 360.4021 InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/p-2/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@@]1([H])[C@]2(CC[C@H](O)[C@@]1(C)C([O-])=O)C=O chebi:29595 JZBLVVPDEDCVQA-SQLMURCQSA-L MNXM4000 glucobrassicin C16H19N2O9S2 -1 447.461 InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/t11-,13-,14+,15-,16+/m1/s1 OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:29028 DNDNWOWHUWNBCK-JZYAIQKZSA-M MNXM4001 glycerol 1,2-cyclic phosphate(1-) C3H6O5P -1 153.0511 InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/p-1 OCC1COP([O-])(=O)O1 chebi:57831 PXLGNXWMKNZOAA-UHFFFAOYSA-M MNXM4002 glycylglycine C4H8N2O3 0 132.1179 InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) [NH3+]CC(=O)NCC([O-])=O chebi:356445 YMAWOPBAYDPSLA-UHFFFAOYSA-N MNXM4003 glycyrrhetinate C30H45O4 -1 469.6764 InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O chebi:17573 MPDGHEJMBKOTSU-YKLVYJNSSA-M MNXM4004 3,3',4',5,7,8-hexahydroxyflavone C15H9O8 -1 317.2277 InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H/p-1 Oc1ccc(cc1O)-c1oc2c(O)c([O-])cc(O)c2c(=O)c1O chebi:77862 YRRAGUMVDQQZIY-UHFFFAOYSA-M MNXM4005 halothane C2HBrClF3 0 197.382 InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H [H]C(Cl)(Br)C(F)(F)F chebi:5615 BCQZXOMGPXTTIC-UHFFFAOYSA-N MNXM4007 hemoglobin chebi:35143 MNXM4008 hexoses transported by SGLT4 NA NA NA reactome:429620 NA MNXM4010 L-histidinal C6H10N3O 1 140.1626 InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1/t5-/m0/s1 [H]C(=O)[C@@H]([NH3+])Cc1c[nH]cn1 chebi:64802 VYOIELONWKIZJS-YFKPBYRVSA-O MNXM4011 HPr-His15-phosphate NA seed:cpd16153 MNXM4013 hydroxyacetone phosphate C3H5O5P -2 152.0437 InChI=1S/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2 CC(=O)COP([O-])([O-])=O chebi:57290 YUDNQQJOVFPCTF-UHFFFAOYSA-L MNXM4014 hyodeoxycholate C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O chebi:58875 DGABKXLVXPYZII-SIBKNCMHSA-M MNXM4015 S-2-(indol-3-yl)acetyl-CoA C31H39N8O17P3S -4 920.673 InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1c[nH]c2ccccc12 chebi:57271 WXOGUAPLOCTRFO-HSJNEKGZSA-J MNXM4016 indole-3-carboxylate C9H6NO2 -1 160.15 InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)/p-1 [O-]C(=O)c1c[nH]c2ccccc12 chebi:62448 KMAKOBLIOCQGJP-UHFFFAOYSA-M MNXM4017 inulobiose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11?,12-/m1/s1 OC[C@H]1OC(O)(CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O chebi:16751 WOHYVFWWTVNXTP-QPEGTHMASA-N MNXM4018 isoniazide C6H7N3O 0 137.1393 InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) NNC(=O)c1ccncc1 chebi:6030 QRXWMOHMRWLFEY-UHFFFAOYSA-N MNXM4019 isopimara-7,15-diene C20H32 0 272.4681 InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17-,19-,20+/m0/s1 [H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C=C chebi:52280 VCOVNILQQQZROK-QGZVKYPTSA-N MNXM4022 L-1-PHOSPHATIDYL-ETHANOLAMINE NA seed:cpd27339 MNXM4023 L-2-amino-4-chloropent-4-enoic acid zwitterion C5H8ClNO2 0 149.576 InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1 [NH3+][C@@H](CC(Cl)=C)C([O-])=O chebi:57555 WLZNZXQYFWOBGU-BYPYZUCNSA-N MNXM4024 L-2-aminopentanoate C5H11NO2 0 117.1463 InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 CCC[C@H]([NH3+])C([O-])=O chebi:58441 SNDPXSYFESPGGJ-BYPYZUCNSA-N MNXM4025 (S)-3-aminobutanoyl-CoA C25H40N8O17P3S -3 849.616 InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t13-,14+,18+,19+,20-,24+/m0/s1 C[C@H]([NH3+])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57366 CCSDHAPTHIKZLY-VKBDFPRVSA-K MNXM4026 L-alanyl-L-glutamate C8H13N2O5 -1 217.1998 InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-1/t4-,5-/m0/s1 C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([O-])=O chebi:61396 VYZAGTDAHUIRQA-WHFBIAKZSA-M MNXM4027 L-alpha-glutamyl phosphate(2-) C5H8NO7P -2 225.0944 InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/p-2/t3-/m0/s1 [NH3+][C@@H](CCC([O-])=O)C(=O)OP([O-])([O-])=O chebi:58560 YHMNHCAJNORJNE-VKHMYHEASA-L MNXM4028 gamma-L-glutamyl-L-cysteinyl-beta-alanine C11H18N3O6S -1 320.343 InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-1/t6-,7-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC([O-])=O)C([O-])=O chebi:58009 HKBNQXMLSMKLJV-BQBZGAKWSA-M MNXM4029 L-lupinate C13H18N6O3 0 306.3204 InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m0/s1 C\C(CO)=C/CNc1ncnc2n(C[C@H]([NH3+])C([O-])=O)cnc12 chebi:58927 LJJHXRRUVASJDX-WWQRDVDESA-N MNXM4030 L-tagatofuranose 6-phosphate(2-) C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m0/s1 OCC1(O)O[C@@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:58926 BGWGXPAPYGQALX-JMSAOHGTSA-L MNXM4031 L-xylono-1,4-lactone C5H8O5 0 148.114 InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m0/s1 OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O chebi:18118 CUOKHACJLGPRHD-NUNKFHFFSA-N MNXM4032 ligands of SLC38A4 NA NA NA reactome:352128 NA MNXM4034 limonoate(2-) C26H32O10 -2 504.5274 InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/p-2/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 [H][C@@]1(CC([O-])=O)OC(C)(C)[C@]2([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]33O[C@@H]3C([O-])=O)[C@@]12CO chebi:57763 WOJQWDNWUNSRTA-MSGMIQHVSA-L MNXM4035 linamarin C10H17NO6 0 247.2451 InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1 CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N chebi:16441 QLTCHMYAEJEXBT-ZEBDFXRSSA-N MNXM4036 Lneldccoa C39H62N7O17P3S -4 NA bigg:lneldccoa NA MNXM4038 loperamide C29H34ClN2O2 1 478.045 InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3/p+1 CN(C)C(=O)C(CC[NH+]1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 chebi:6532 RDOIQAHITMMDAJ-UHFFFAOYSA-O MNXM4039 lupeol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 [H][C@]12[C@@H](CC[C@]1(C)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C chebi:6570 MQYXUWHLBZFQQO-QGTGJCAVSA-N MNXM4040 m-tolualdehyde C8H8O 0 120.1485 InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3 Cc1cccc(C=O)c1 chebi:28476 OVWYEQOVUDKZNU-UHFFFAOYSA-N MNXM4041 Hg Hg 0 200.59 InChI=1S/Hg [Hg] chebi:16170 QSHDDOUJBYECFT-UHFFFAOYSA-N MNXM4042 methyl 2-O-alpha-L-fucopyranosyl-beta-D-galactoside C13H24O10 0 340.3237 InChI=1S/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10-,11+,12-,13+/m0/s1 CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O chebi:17512 ZUPSABSQBFCIOU-IBVRSMRASA-N MNXM4043 methylguanidinium C2H8N3 1 74.1045 InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1 CNC(N)=[NH2+] chebi:57840 CHJJGSNFBQVOTG-UHFFFAOYSA-O MNXM4044 monoethylglycinexylidide C12H19N2O 1 207.2915 InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)/p+1 CC[NH2+]CC(=O)Nc1c(C)cccc1C chebi:222828 WRMRXPASUROZGT-UHFFFAOYSA-O MNXM4045 N(5)-[1(S)-1-carboxyethyl]-L-ornithine C8H16N2O4 0 204.2236 InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1 C[C@H]([NH2+]CCC[C@H]([NH3+])C([O-])=O)C([O-])=O chebi:57889 DEGCDQUOHKYOQM-WDSKDSINSA-N MNXM4046 N(omega),N(omega)-dimethyl-L-arginine C8H19N4O2 1 203.2615 InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/p+1/t6-/m0/s1 CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O chebi:58326 YDGMGEXADBMOMJ-LURJTMIESA-O MNXM4047 N,N-dimethylaniline C8H11N 0 121.1796 InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 CN(C)c1ccccc1 chebi:16269 JLTDJTHDQAWBAV-UHFFFAOYSA-N MNXM4048 N-acetyl-1,4-benzoquinone imine C8H7NO2 0 149.1467 InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3 CC(=O)N=C1C=CC(=O)C=C1 chebi:29132 URNSECGXFRDEDC-UHFFFAOYSA-N MNXM4049 beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(11')-N-acylsphing-4-enine C53H92N3O28R 0 CCCCCCCCCCCCC\C=C\[C@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O chebi:16297 MNXM4050 N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine C16H28N2O11 0 424.4003 InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+/m1/s1 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O chebi:50670 CDOJPCSDOXYJJF-KSKNGZLJSA-N MNXM4051 an N-acetyl-D-amino acid C4H5NO3R -1 CC(=O)N[C@H]([*])C([O-])=O chebi:58496 MNXM4052 N-acetyl-L-phenylalanine C11H12NO3 -1 206.2184 InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m0/s1 CC(=O)N[C@@H](Cc1ccccc1)C([O-])=O chebi:57702 CBQJSKKFNMDLON-JTQLQIEISA-M MNXM4053 N-acetyl-D-muramoyl-L-alanine C14H23N2O9 -1 363.341 InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/p-1/t5-,6+,8+,9+,10+,11+,14?/m0/s1 C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C([O-])=O chebi:83941 ICMUIFDBEVJCQA-HAFAVUGZSA-M MNXM4054 N-acetylphenylethylamine C10H13NO 0 163.2163 InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12) CC(=O)NCCc1ccccc1 chebi:18177 MODKMHXGCGKTLE-UHFFFAOYSA-N MNXM4056 an N-acyl-L-homoserine lactone C5H6NO3R 0 [*]C(=O)N[C@H]1CCOC1=O chebi:55474 MNXM4057 N-amidino-L-aspartate(1-) C5H8N3O4 -1 174.1353 InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-1/t2-/m0/s1 NC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O chebi:58005 VVHOUVWJCQOYGG-REOHCLBHSA-M MNXM4058 N-benzoyl-4-hydroxyanthranilate C14H10NO4 -1 256.234 InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/p-1 Oc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1 chebi:57833 OZOUTQJDMGSCPN-UHFFFAOYSA-M MNXM4060 N-hydroxy-4-acetylaminobiphenyl C14H13NO2 0 227.2585 InChI=1S/C14H13NO2/c1-11(16)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,17H,1H3 CC(=O)N(O)c1ccc(cc1)-c1ccccc1 chebi:16434 UNHSJQXRZCIATF-UHFFFAOYSA-N MNXM4061 N-methyl-2-oxoglutaramate C6H8NO4 -1 158.1326 InChI=1S/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/p-1 CNC(=O)CCC(=O)C([O-])=O chebi:17738 MOIJYNHJLPUMNX-UHFFFAOYSA-M MNXM4062 N-methyl-L-alanine C4H9NO2 0 103.1198 InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 C[NH2+][C@@H](C)C([O-])=O chebi:58175 GDFAOVXKHJXLEI-VKHMYHEASA-N MNXM4063 N-methylnicotinate C7H7NO2 0 137.136 InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 C[n+]1cccc(c1)C([O-])=O chebi:18123 WWNNZCOKKKDOPX-UHFFFAOYSA-N MNXM4064 N-phospho-L-lombricine C6H14N4O9P2 -2 348.1454 InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m0/s1 [NH3+][C@@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O chebi:58356 QOYUHKALUMVCHB-BYPYZUCNSA-L MNXM4065 nerol C10H18O 0 154.2493 InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7- CC(C)=CCC\C(C)=C/CO chebi:29452 GLZPCOQZEFWAFX-YFHOEESVSA-N MNXM4066 neurosporaxanthin C35H45O2 -1 497.7311 InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/p-1/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+ C\C(\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C chebi:63069 UGJYMKZYSUMAKJ-ZGMBEONKSA-M MNXM4067 O-centre functional group substrate NA NA NA reactome:174911 NA MNXM4068 O-glucuronide NA NA NA reactome:174914 NA MNXM4069 Octadecadienoate n C182 C18H31O2 -1 NA bigg:ocdcya NA MNXM4070 Oplophorus luciferin C26H21N3O3 0 423.4632 InChI=1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2 Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(O)cc2)cc1 chebi:2311 YHIPILPTUVMWQT-UHFFFAOYSA-N MNXM4071 oxidized Cypridina luciferin C21H28N7O 1 394.4928 InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/p+1/t13-/m0/s1 CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(N)=[NH2+])-c1c[nH]c2ccccc12 chebi:58059 PSYJEEMZZIZTSR-ZDUSSCGKSA-O MNXM4072 oxidized Oplophorus luciferin C25H21N3O3 0 411.4525 InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31) Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(O)cc2)cc1 chebi:41487 CJIIERPDFZUYPI-UHFFFAOYSA-N MNXM4073 oxidized Photinus luciferin C10H6N2O2S2 0 250.297 InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2 Oc1ccc2nc(sc2c1)C1=NC(=O)CS1 chebi:16792 JJVOROULKOMTKG-UHFFFAOYSA-N MNXM4074 an oxidized polyvinyl alcohol (C2H2O)n.H2 0 chebi:16571 MNXM4075 oxidized Renilla luciferin C25H21N3O2 0 395.4531 InChI=1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30) Oc1ccc(cc1)-c1cnc(NC(=O)Cc2ccccc2)c(Cc2ccccc2)n1 chebi:17959 GLNOCHFLWSMEDS-UHFFFAOYSA-N MNXM4076 Oxidized flavodoxin NA seed:cpd12207 MNXM4077 p-tolualdehyde C8H8O 0 120.1485 InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3 Cc1ccc(C=O)cc1 chebi:28617 FXLOVSHXALFLKQ-UHFFFAOYSA-N MNXM4079 pentadecanal C15H30O 0 226.3981 InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3 [H]C(=O)CCCCCCCCCCCCCC chebi:17302 XGQJZNCFDLXSIJ-UHFFFAOYSA-N MNXM4080 5dhf C39H43N11O18 -6 NA bigg:5dhf NA MNXM4081 pentanamide C5H11NO 0 101.1469 InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7) CCCCC(N)=O chebi:16459 IPWFJLQDVFKJDU-UHFFFAOYSA-N MNXM4083 Phosphorylase b NA seed:cpd12068 MNXM4084 (E)-pinosylvin C14H12O2 0 212.2439 InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+ Oc1cc(O)cc(\C=C\c2ccccc2)c1 chebi:17323 YCVPRTHEGLPYPB-VOTSOKGWSA-N MNXM4085 piperidine C5H12N 1 86.1549 InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1 C1CC[NH2+]CC1 chebi:589779 NQRYJNQNLNOLGT-UHFFFAOYSA-O MNXM4086 planteose C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 OC[C@H]1O[C@H](OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O chebi:17332 NIBVDXPSJBYJFT-ZQSKZDJDSA-N MNXM4087 pregna-4,9(11)-diene-3,20-dione C21H28O2 0 312.4458 InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16-,17+,18-,20-,21+/m0/s1 [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC=C1[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:16744 LCXMRSLFWMMCAS-WRJHFWDFSA-N MNXM4089 Protein N6,N6-dimethyl-L-lysine C9H18N3O2R2 1 C[NH+](C)CCCC[C@H](NC([*])=O)C(=O)N[*] chebi:8552 MNXM4090 Protein N6-(octanoyl)lysine C8H16NOR 0 CCCCCCCC(=O)N[*] chebi:80398 MNXM4091 psoralen C11H6O3 0 186.1635 InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H O=c1ccc2cc3ccoc3cc2o1 chebi:27616 ZCCUUQDIBDJBTK-UHFFFAOYSA-N MNXM4092 pyridin-2-ol C5H5NO 0 95.0993 InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) Oc1ccccn1 chebi:16540 UBQKCCHYAOITMY-UHFFFAOYSA-N MNXM4093 quercetin 3,3',7-trissulfate C15H6O16S3 -4 538.396 InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4 Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc(OS([O-])(=O)=O)cc([O-])c2c(=O)c1OS([O-])(=O)=O chebi:77984 WWSKELVNYRIPTL-UHFFFAOYSA-J MNXM4094 questin C16H11O5 -1 283.2561 InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3/p-1 COc1cc([O-])cc2C(=O)c3cc(C)cc(O)c3C(=O)c12 chebi:57676 UUNPIWCQMVNINR-UHFFFAOYSA-M MNXM4095 Quinidinone C20H23N2O2 1 323.4083 InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/p+1/t13-,14?,19?/m0/s1 COc1ccc2nccc(C(=O)C3CC4CC[NH+]3C[C@@H]4C=C)c2c1 chebi:80688 SRFCUPVBYYAMIL-CDJWAVJASA-O MNXM4096 quinoline C9H7N 0 129.1586 InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H c1ccc2ncccc2c1 chebi:17362 SMWDFEZZVXVKRB-UHFFFAOYSA-N MNXM4097 quinoline-4-carboxylate C10H6NO2 -1 172.1607 InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/p-1 [O-]C(=O)c1ccnc2ccccc12 chebi:58440 VQMSRUREDGBWKT-UHFFFAOYSA-M MNXM4100 p-Hydroquinone NA seed:cpd30750 MNXM4101 resorcinol C6H6O2 0 110.1106 InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H Oc1cccc(O)c1 chebi:27810 GHMLBKRAJCXXBS-UHFFFAOYSA-N MNXM4102 S-(2E,6E)-farnesyl-L-cysteine C18H31NO2S 0 325.509 InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH3+])C([O-])=O chebi:62141 SYSLNQMKLROGCL-BCYUYYMPSA-N MNXM4103 sanguinarine C20H14NO4 1 332.3289 InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12 chebi:17183 INVGWHRKADIJHF-UHFFFAOYSA-N MNXM4104 sarpagine C19H22N2O2 0 310.3902 InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15+,17-,18-/m0/s1 [H]\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@]2([H])Cc1c3[nH]c2ccc(O)cc12 chebi:9036 VTVQHYQGTTVKDE-CCUKBNNFSA-N MNXM4105 scopolamine C17H21NO4 0 303.3529 InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 chebi:16794 STECJAGHUSJQJN-FWXGHANASA-N MNXM4106 senecionine N-oxide C18H25NO6 0 351.3942 InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1 [H]\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@]([H])(OC1=O)[C@@]23[H] chebi:52070 PLGBHVNNYDZWGZ-GPUZEBNTSA-N MNXM4107 starch (amylopectin) NA NA NA reactome:189071 NA MNXM4109 stipitatonate C9H3O6 -1 207.1171 InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)/p-1 Oc1cc2C(=O)OC(=O)c2c([O-])cc1=O chebi:57775 IECSWTFJOUGQFO-UHFFFAOYSA-M MNXM4110 sulcatol C8H16O 0 128.212 InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3 CC(O)CCC=C(C)C chebi:15833 OHEFFKYYKJVVOX-UHFFFAOYSA-N MNXM4111 Sulfur donor chebi:80867 MNXM4112 tauropine C5H10NO5S -1 196.202 InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m1/s1 C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O chebi:57779 VHYQDLYSULDZSO-SCSAIBSYSA-M MNXM4113 tetracenomycin D3 C20H10O8 -2 378.2897 InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)/p-2 Cc1c(C([O-])=O)c(O)cc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12 chebi:77990 OXCNORDLEQIUCT-UHFFFAOYSA-L MNXM4114 tetrahydrocortisol C21H34O5 0 366.4917 InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1 [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C chebi:28320 AODPIQQILQLWGS-GXBDJPPSSA-N MNXM4115 thymidine, uridine, deoxyuridine NA NA NA reactome:500421 NA MNXM4116 TMP, (d)UMP, uridine 2' monophosphate, uridine 3' monophosphate NA NA NA reactome:500420 NA MNXM4117 torulene C40H54 0 534.8568 InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ CC(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C chebi:9638 AIBOHNYYKWYQMM-MXBSLTGDSA-N MNXM4119 (3E)-4-(2-carboxyphenyl)-2-oxobut-3-enoate C11H6O5 -2 218.1634 InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5+ [O-]C(=O)C(=O)\C=C\c1ccccc1C([O-])=O chebi:15612 APKXMKWCGDBYNV-AATRIKPKSA-L MNXM4120 trans-4-hydroxycyclohexanecarboxylate C7H11O3 -1 143.161 InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/p-1/t5-,6- O[C@H]1CC[C@@H](CC1)C([O-])=O chebi:57906 HCFRWBBJISAZNK-IZLXSQMJSA-M MNXM4121 (E)-beta-farnesene C15H24 0 204.3511 InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+ CC(C)=CCC\C(C)=C\CCC(=C)C=C chebi:10418 JSNRRGGBADWTMC-NTCAYCPXSA-N MNXM4122 trans-cyclohexane-1,2-diol C6H12O2 0 116.1583 InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1 O[C@@H]1CCCC[C@H]1O chebi:16931 PFURGBBHAOXLIO-PHDIDXHHSA-N MNXM4123 trehalose dimycolate (alpha mycolate + ketomycolate) C176H338O16 0 2706 NA seed:cpd16042 MNXM4124 trifluoroacetyl chloride C2ClF3O 0 132.469 InChI=1S/C2ClF3O/c3-1(7)2(4,5)6 FC(F)(F)C(Cl)=O chebi:29138 PNQBEPDZQUOCNY-UHFFFAOYSA-N MNXM4126 UDP-4-amino-4,6-dideoxy-N-acetyl-beta-L-altrosamine C17H27N4O15P2 -1 589.3622 InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-1/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1[NH3+] chebi:63389 FUUMLYWEEZBCQR-NAGKVERXSA-M MNXM4127 UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate C17H23N3O23P2S2 -4 763.451 InChI=1S/C17H27N3O23P2S2/c1-6(21)18-10-12(24)14(42-47(34,35)36)8(5-38-46(31,32)33)40-16(10)41-45(29,30)43-44(27,28)37-4-7-11(23)13(25)15(39-7)20-3-2-9(22)19-17(20)26/h2-3,7-8,10-16,23-25H,4-5H2,1H3,(H,18,21)(H,27,28)(H,29,30)(H,19,22,26)(H,31,32,33)(H,34,35,36)/p-4/t7-,8-,10-,11-,12-,13-,14+,15-,16-/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](COS([O-])(=O)=O)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O chebi:132115 LPADIYKTUSHKJJ-ACMLXWNCSA-J MNXM4128 UDP-N-acetyl-alpha-D-galactosamine 4-sulfate C17H24N3O20P2S -3 684.395 InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/p-3/t7-,8-,10-,11-,12-,13-,14+,15-,16-/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O chebi:132114 ITVFJXYJMFKBES-ACMLXWNCSA-K MNXM4129 Urocortisone C21H32O5 0 364.4758 InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1 [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C chebi:9901 SYGWGHVTLUBCEM-ZIZPXRJBSA-N MNXM4130 4-hydroxy-3-methoxy-benzenemethanol C8H10O3 0 154.1632 InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3 COc1cc(CO)ccc1O chebi:18353 ZENOXNGFMSCLLL-UHFFFAOYSA-N MNXM4131 Watasenia luciferin(2-) C26H19N3O9S2 -2 581.575 InChI=1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)/p-2 [O-]S(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS([O-])(=O)=O)cc2)cc1 chebi:58229 PTGHKNQEZNRQKY-UHFFFAOYSA-L MNXM4132 xanthommatin(1-) C20H12N3O8 -1 422.3251 InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1 [NH3+]C(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C([O-])=O)C([O-])=O chebi:57808 QLAHWTNCEYYDRR-UHFFFAOYSA-M MNXM4133 XDP C10H11N4O12P2 -3 441.1631 InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/p-3/t3-,5-,6-,9-/m1/s1 O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O chebi:59884 YMOPVQQBWLGDOD-UUOKFMHZSA-K MNXM4134 xylitol 5-phosphate C5H11O8P -2 230.1109 InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5+/m0/s1 OC[C@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O chebi:370252 VJDOAZKNBQCAGE-VPENINKCSA-L MNXM4135 zeaxanthin bis(beta-D-glucoside) C52H76O12 0 893.1526 InChI=1S/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1 C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:63067 DHNSFMNURMJEQV-OIBMWOCGSA-N MNXM4136 G00015 kegg:G00015 MNXM4137 nLc6Cer NA seed:cpd21554 MNXM4139 (+)-alpha-santalene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3/t11-,12-,13-,14-,15+/m1/s1 [H][C@@]12C[C@@]3([H])C[C@@]1([H])[C@]2(C)[C@]3(C)CCC=C(C)C chebi:61677 KWFJIXPIFLVMPM-RYPNDVFKSA-N MNXM4140 (+)-beta-selinene C15H24 0 204.3511 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1 [H][C@]1(CC[C@@]2(C)CCCC(=C)[C@]2([H])C1)C(C)=C chebi:10443 YOVSPTNQHMDJAG-QLFBSQMISA-N MNXM4141 (+)-costunolide C15H20O2 0 232.3181 InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1 C\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1 chebi:3900 HRYLQFBHBWLLLL-AHNJNIBGSA-N MNXM4142 (+)-endo-beta-bergamotene C15H24 0 204.3511 InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m0/s1 CC(C)=CCC[C@@]1(C)[C@@H]2C[C@H]1C(=C)CC2 chebi:61678 DGZBGCMPRYFWFF-KKUMJFAQSA-N MNXM4143 (R)-menthofuran C10H14O 0 150.2176 InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1 C[C@@H]1CCc2c(C)coc2C1 chebi:6750 YGWKXXYGDYYFJU-SSDOTTSWSA-N MNXM4144 (+-)-5-[3-(tert-butylammonio)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol(1+) C17H28NO3 1 294.4086 InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1 CC(C)(C)[NH2+]CC(O)COc1cccc2C(O)CCCc12 chebi:58611 LGXDICLRWHYEIS-UHFFFAOYSA-O MNXM4145 bunolol C17H26NO3 1 292.3927 InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1 CC(C)(C)[NH2+]CC(O)COc1cccc2C(=O)CCCc12 chebi:58612 IXHBTMCLRNMKHZ-UHFFFAOYSA-O MNXM4146 (-)-beta-caryophyllene C15H24 0 204.3511 InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1 [H][C@]12CC(C)(C)[C@]1([H])CC\C(C)=C\CCC2=C chebi:10357 NPNUFJAVOOONJE-GFUGXAQUSA-N MNXM4147 (-)-bisdechlorogeodin C17H14O7 0 330.2889 InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1 COC(=O)C1=CC(=O)C=C(OC)[C@]11Oc2cc(C)cc(O)c2C1=O chebi:15391 JCMPRFCVZKOFIT-QGZVFWFLSA-N MNXM4148 (-)-car-3-ene C10H16 0 136.234 InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1 [H][C@]12CC=C(C)C[C@@]1([H])C2(C)C chebi:3381 BQOFWKZOCNGFEC-DTWKUNHWSA-N MNXM4149 (-)-endo-alpha-bergamotene C15H24 0 204.3511 InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15-/m0/s1 CC(C)=CCC[C@@]1(C)[C@@H]2C[C@H]1C(C)=CC2 chebi:61679 YMBFCQPIMVLNIU-KKUMJFAQSA-N MNXM4150 (-)-menthyl beta-D-glucoside C16H30O6 0 318.4058 InChI=1S/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11-,12-,13-,14+,15-,16-/m1/s1 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:15411 GZSDZJZIZBGBON-NZZARTGWSA-N MNXM4151 (-)-threo-isodihomocitric acid C8H9O7 -3 217.1545 InChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/p-3/t4-,6+/m0/s1 O[C@H]([C@H](CCCC([O-])=O)C([O-])=O)C([O-])=O chebi:72713 KVEBLTAWTCBJNF-UJURSFKZSA-K MNXM4153 (1-hydroxycyclohexan-1-yl)acetyl-CoA C29H44N7O18P3S -4 903.684 InChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,21-,22-,23+,27-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1(O)CCCCC1 chebi:57311 PWNCFVRYBIYOCK-SVHODSNWSA-J MNXM4154 (11S)-hydroperoxy-(9Z,12Z)-octadecadienoate C18H31O4 -1 311.4369 InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m0/s1 CCCCC\C=C/[C@H](OO)\C=C/CCCCCCCC([O-])=O chebi:57467 PLWDMWAXENHPLY-PDBSFCERSA-M MNXM4155 (13E)-labda-7,13-dien-15-yl diphosphate C20H33O7P2 -3 447.421 InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18H,6-7,9-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+ C\C(CCC1C(C)=CCC2C(C)(C)CCCC12C)=C/COP([O-])(=O)OP([O-])([O-])=O chebi:63682 CYXMSAANDYUEKO-RVDMUPIBSA-K MNXM4156 (1R,2S,4R)-neodihydrocarveol C10H18O 0 154.2493 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 C[C@@H]1CC[C@H](C[C@@H]1O)C(C)=C chebi:152 KRCZYMFUWVJCLI-BBBLOLIVSA-N MNXM4157 (1R,5R)-alpha-pinene C10H16 0 136.234 InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1 CC1=CC[C@@H]2C[C@H]1C2(C)C chebi:28261 GRWFGVWFFZKLTI-RKDXNWHRSA-N MNXM4158 (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylate C7H9NO3 0 155.1513 InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m1/s1 [NH3+][C@H]1[C@@H](C=CCC1=O)C([O-])=O chebi:60862 AQGCSVBPRRQXIN-XINAWCOVSA-N MNXM4159 (1S)-1,25-dihydroxy-24-oxocalciol C27H42O4 0 430.62 InChI=1S/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCC(=O)C(C)(C)O chebi:47812 BWFQMABKLLTETH-YGQRWWDYSA-N MNXM4160 (1S)-1-hydroxy-23-oxo-24,25,26,27-tetranorcalciol C23H34O3 0 358.5143 InChI=1S/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1 [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC=O chebi:47820 AOVGFTJYESGAEA-NKLFQLIUSA-N MNXM4161 (1S,2S)-DDT-2,3-dihydrodiol C14H11Cl5O2 0 388.501 InChI=1S/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H/t11?,12-,13+/m0/s1 O[C@H]1[C@@H](O)C(=CC=C1Cl)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl chebi:46743 GSABQSGIWIDCHM-LWNNLKQOSA-N MNXM4162 (1S,4R)-fenchone C10H16O 0 152.2334 InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 CC1(C)[C@@H]2CC[C@@](C)(C2)C1=O chebi:165 LHXDLQBQYFFVNW-XCBNKYQSSA-N MNXM4163 17alpha,20alpha-Dihydroxycholesterol C27H46O3 0 418.6523 InChI=1S/C27H46O3/c1-18(2)7-6-13-26(5,29)27(30)16-12-23-21-9-8-19-17-20(28)10-14-24(19,3)22(21)11-15-25(23,27)4/h8,18,20-23,28-30H,6-7,9-17H2,1-5H3/t20-,21+,22-,23-,24-,25-,26-,27+/m0/s1 [H][C@@]12CC[C@](O)([C@@](C)(O)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C seed:cpd03273 PRZXKPDANWDCNC-LUWBJXLVSA-N MNXM4164 (24R)-24-methylcycloart-25-en-3beta-ol C31H52O 0 440.744 InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C)[C@H](C)CC[C@@H](C)C(C)=C chebi:15576 IXHACUTUTOCSJE-CUIMAKJMSA-N MNXM4165 (24R,24(1)R)-fucosterol epoxide C29H48O2 0 428.6902 InChI=1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@]1(O[C@@H]1C)C(C)C chebi:15577 XUBCLKHKJZCPFZ-UMKPQZCOSA-N MNXM4166 (25S)-5beta-spirostan-3beta-yl beta-D-glucoside C33H54O8 0 578.7771 InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1 [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:15579 ZNEIIZNXGCIAAL-TXUJEBAWSA-N MNXM4167 (E)-2-(methoxycarbonylmethyl)but-2-enedioate C7H6O6 -2 186.12 InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/p-2/b4-2+ COC(=O)C\C(=C/C([O-])=O)C([O-])=O chebi:57469 MRNZYUAGJLJQAM-DUXPYHPUSA-L MNXM4168 juvenile hormone II carboxylate C16H25O3 -1 265.3684 InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/p-1/b12-7+,13-11+/t14-,16+/m1/s1 CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C([O-])=O chebi:57421 CZRJNVJQSPMQTQ-XKLQKUTNSA-M MNXM4169 (2S)-2-[(R)-1-carboxyethylamino]pentanoate C8H14NO4 -1 188.2016 InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1 CCC[C@H]([NH2+][C@H](C)C([O-])=O)C([O-])=O chebi:58799 AMDDRMIFTJHJGD-RITPCOANSA-M MNXM4170 (2S)-2-hydroxyphytanate C20H39O3 -1 327.5224 InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/p-1/t16?,17?,18?,19-/m0/s1 CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C([O-])=O chebi:58398 CGKMKXBKVBXUGK-LFVBFMBRSA-M MNXM4171 (2S)-bisdechlorogeodin C17H14O7 0 330.2889 InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1 COC(=O)C1=CC(=O)C=C(OC)[C@@]11Oc2cc(C)cc(O)c2C1=O chebi:15390 JCMPRFCVZKOFIT-KRWDZBQOSA-N MNXM4172 (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate C16H25O7 -3 329.3671 InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/p-3/t12-,16+/m1/s1 CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O chebi:57430 DQIHPEKINXOMBM-WBMJQRKESA-K MNXM4173 (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol C22H48NO5 1 406.6197 InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/p+1/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1 CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+] chebi:62526 UWWVLQOLROBFTD-GADKELDLSA-O MNXM4174 (2Z,6E)-farnesol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11- CC(C)=CCC\C(C)=C\CC\C(C)=C/CO chebi:16774 CRDAMVZIKSXKFV-PVMFERMNSA-N MNXM4176 (3R,6E)-nerolidol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1 CC(C)=CCC\C(C)=C\CC[C@@](C)(O)C=C chebi:59959 FQTLCLSUCSAZDY-GOFCXVBSSA-N MNXM4177 (3S)-3-hydroxycyclocitral C10H16O2 0 168.2328 InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1 CC1=C(C=O)C(C)(C)C[C@H](O)C1 chebi:53167 SWPMTVXRLXPNDP-MRVPVSSYSA-N MNXM4178 (3S)-3-isopropenyl-6-oxoheptanoate C10H15O3 -1 183.2248 InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m0/s1 CC(=C)[C@@H](CCC(C)=O)CC([O-])=O chebi:211 NJOIWWRMLFSDTM-VIFPVBQESA-M MNXM4179 (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate C17H27O7 -3 343.3937 InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/p-3/t13-,17+/m1/s1 CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CCC([O-])=O)C([O-])=O chebi:57435 QFOFNCNFUGQWTO-DYVFJYSZSA-K MNXM4180 (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al C25H34O3 0 382.5357 InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15?,22-,25+/m0/s1 [H]C(=[C@@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)C=O chebi:34596 MFDUGTOOXGORRX-ZROAIIAPSA-N MNXM4181 (3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al C25H34O3 0 382.5357 InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1 C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C chebi:34597 CAXVJDRXJFKYQP-LKODNMENSA-N MNXM4182 (4-bromophenylsulfanyl)pyruvate C9H6BrO3S -1 274.112 InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1 [O-]C(=O)C(=O)CSc1ccc(Br)cc1 chebi:17468 QJDFZNIKGFGPCR-UHFFFAOYSA-M MNXM4183 (4-hydroxy-3-methoxyphenyl)acetaldehyde C9H10O3 0 166.1739 InChI=1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3 [H]C(=O)Cc1ccc(O)c(OC)c1 chebi:28111 GOQGGGANVKPMNH-UHFFFAOYSA-N MNXM4185 (5Z,7E,9E,14Z,17Z)-icosapentaenoate C20H29O2 -1 301.4436 InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-11+,14-13+,16-15- CC\C=C/C\C=C/CCC\C=C\C=C\C=C/CCCC([O-])=O chebi:60025 XGTCGDUVXWLURC-FZNBEQTOSA-M MNXM4186 (7R)-7-aminocephalosporanate C10H12N2O5S 0 272.278 InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1 [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2[NH3+])C([O-])=O chebi:58501 HSHGZXNAXBPPDL-HZGVNTEJSA-N MNXM4187 (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate C18H29O4 -1 309.421 InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m0/s1 CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO chebi:63241 RWKJTIHNYSIIHW-RWUWUJKWSA-M MNXM4188 (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoate C18H34O7P -3 393.4338 InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/p-3/t16-,17-/m0/s1 CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O chebi:58796 UELBXEKQONEDKM-IRXDYDNUSA-K MNXM4189 (9S,10S)-9,10-dihydroxyoctadecanoate C18H35O4 -1 315.4686 InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1 CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC([O-])=O chebi:58797 VACHUYIREGFMSP-IRXDYDNUSA-M MNXM4190 (dimethylsulfonio)acetate C4H8O2S 0 120.17 InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3 C[S+](C)CC([O-])=O chebi:16471 PSBDWGZCVUAZQS-UHFFFAOYSA-N MNXM4191 trans-glutaconate C5H4O4 -2 128.084 InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/b2-1+ [O-]C(=O)C\C=C\C([O-])=O chebi:36460 XVOUMQNXTGKGMA-OWOJBTEDSA-L MNXM4192 (3E,5E)-7-hydroxy-6-methylhepta-3,5-dienal C8H12O2 0 140.1797 InChI=1S/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3/b3-2+,8-5+ C\C(CO)=C/C=C/CC=O chebi:51922 ARBHCEGTLUXZRX-YNRRLODASA-N MNXM4193 (E,E)-piperonyl-CoA(4-) C33H40N7O19P3S -4 963.695 InChI=1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\c1ccc2OCOc2c1 chebi:57325 GEVZCNXLEOONCV-TZKXQVKESA-J MNXM4194 (indol-3-yl)acetyl-myo-inositol 3-L-arabinoside C21H27NO11 0 469.4392 InChI=1S/C21H27NO11/c23-11-7-31-21(18(30)13(11)25)33-20-16(28)14(26)19(15(27)17(20)29)32-12(24)5-8-6-22-10-4-2-1-3-9(8)10/h1-4,6,11,13-23,25-30H,5,7H2/t11-,13-,14-,15-,16-,17+,18+,19+,20+,21+/m0/s1 O[C@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](OC(=O)Cc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O chebi:28071 RBVNENAKUTUHCM-JLJUYRCPSA-N MNXM4195 (methylthio)acetate C3H5O2S -1 105.136 InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 CSCC([O-])=O chebi:18071 HGTBAIVLETUVCG-UHFFFAOYSA-M MNXM4196 (R)-1-pyrroline-5-carboxylate C5H6NO2 -1 112.1072 InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m1/s1 [H][C@@]1(CCC=N1)C([O-])=O chebi:58667 DWAKNKKXGALPNW-SCSAIBSYSA-M MNXM4197 (R)-10-hydroxystearate C18H35O3 -1 299.4692 InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1 CCCCCCCC[C@@H](O)CCCCCCCCC([O-])=O chebi:15683 PAZZVPKITDJCPV-QGZVFWFLSA-M MNXM4198 (R)-2-ethylmalate(2-) C6H8O5 -2 160.1258 InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t6-/m1/s1 CC[C@@](O)(CC([O-])=O)C([O-])=O chebi:57423 YVYGHRNLPUMVBU-ZCFIWIBFSA-L MNXM4200 (R)-4-hydroxymandelonitrile beta-D-glucoside C14H17NO7 0 311.2873 InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1 OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:16267 NVLTYOJHPBMILU-GMDXDWKASA-N MNXM4201 (R)-amygdalin C20H27NO11 0 457.4285 InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1 [H][C@@]1(OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:17019 XUCIJNAGGSZNQT-JHSLDZJXSA-N MNXM4202 (R)-canadine C20H21NO4 0 339.385 InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1 [H][C@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21 chebi:18146 VZTUIEROBZXUFA-MRXNPFEDSA-N MNXM4203 (R)-carnitinamide C7H17N2O2 1 161.2215 InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/t6-/m1/s1 C[N+](C)(C)C[C@H](O)CC(N)=O chebi:17159 KWIXGIMKELMNGH-ZCFIWIBFSA-O MNXM4204 (R)-linalool C10H18O 0 154.2493 InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1 CC(C)=CCC[C@@](C)(O)C=C chebi:28 CDOSHBSSFJOMGT-JTQLQIEISA-N MNXM4205 (R)-mandelamide C8H9NO2 0 151.1626 InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/t7-/m1/s1 NC(=O)[C@H](O)c1ccccc1 chebi:17352 MAGPZHKLEZXLNU-SSDOTTSWSA-N MNXM4206 (R)-vicianin C19H25NO10 0 427.4025 InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18+,19+/m0/s1 O[C@H]1CO[C@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O chebi:16358 YYYCJNDALLBNEG-HTSYZHAISA-N MNXM4207 (R,R)-hydrobenzoin C14H14O2 0 214.2598 InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-/m1/s1 O[C@@H]([C@H](O)c1ccccc1)c1ccccc1 chebi:50014 IHPDTPWNFBQHEB-ZIAGYGMSSA-N MNXM4208 (S)-3-hydroxybutanoate C4H7O3 -1 103.0971 InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C[C@H](O)CC([O-])=O chebi:11047 WHBMMWSBFZVSSR-VKHMYHEASA-M MNXM4209 (S)-beta-macrocarpene C15H24 0 204.3511 InChI=1S/C15H24/c1-12-6-8-13(9-7-12)14-5-4-10-15(2,3)11-14/h5-6,13H,4,7-11H2,1-3H3/t13-/m1/s1 [H][C@@]1(CCC(C)=CC1)C1=CCCC(C)(C)C1 chebi:61344 BKRLNEMLMVJATK-CYBMUJFWSA-N MNXM4210 (S)-columbianetin C14H14O4 0 246.2586 InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1 [H][C@]1(Cc2c(O1)ccc1ccc(=O)oc21)C(C)(C)O chebi:437678 YRAQEMCYCSSHJG-NSHDSACASA-N MNXM4211 O-octanoyl-(R)-carnitine C15H29NO4 0 287.3951 InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1 CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C chebi:18102 CXTATJFJDMJMIY-CYBMUJFWSA-N MNXM4212 (Z)-2-hydroxy-3-aminoperacrylic acid C4H7NO3 0 117.1033 InChI=1S/C4H7NO3/c1-3(2-5)4(6)8-7/h2,7H,5H2,1H3/b3-2- C\C(=C\N)C(=O)OO chebi:63250 DYYSAMFOJRGAMQ-IHWYPQMZSA-N MNXM4213 (Z)-3-ureidoacrylate C4H5N2O3 -1 129.0946 InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/p-1/b2-1- NC(=O)N\C=C/C([O-])=O chebi:59891 JDSSVQWHYUVDDF-UPHRSURJSA-M MNXM4214 1,2,4-trichlorobenzene C6H3Cl3 0 181.447 InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H Clc1ccc(Cl)c(Cl)c1 chebi:28222 PBKONEOXTCPAFI-UHFFFAOYSA-N MNXM4215 1,2-Anthracenediol C14H10O2 0 210.228 InChI=1S/C14H10O2/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h1-8,15-16H Oc1ccc2cc3ccccc3cc2c1O chebi:80376 UTCOUOISVRSLSH-UHFFFAOYSA-N MNXM4216 1,2-bis-O-sinapoyl beta-D-glucoside C28H32O14 0 592.5453 InChI=1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1 COc1cc(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O chebi:27993 KQDOTXAUJBODDM-STUNQXDBSA-N MNXM4217 1,2-Diacyl-sn-glycerol (dioctadecanoyl, n-C18:0) C39H76O5 0 NA bigg:12dgr180 NA MNXM4218 1,2-dihydroxydibenzothiophene C12H8O2S 0 216.256 InChI=1S/C12H8O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,13-14H Oc1ccc2sc3ccccc3c2c1O chebi:17212 VKHFOUIAKVUCEF-UHFFFAOYSA-N MNXM4219 1,4-dichlorobenzene C6H4Cl2 0 147.002 InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H Clc1ccc(Cl)cc1 chebi:28618 OCJBOOLMMGQPQU-UHFFFAOYSA-N MNXM4220 1,4-diguanidiniumylbutane C6H18N6 2 174.2462 InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/p+2 NC(=[NH2+])NCCCCNC(N)=[NH2+] chebi:57848 HGMDNMBBCKDWTQ-UHFFFAOYSA-P MNXM4221 1,4-dithiothreitol C4H10O2S2 0 154.251 InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2 OC(CS)C(O)CS chebi:18320 VHJLVAABSRFDPM-UHFFFAOYSA-N MNXM4223 1,8-diazacyclotetradecane-2,9-dione C12H22N2O2 0 226.3153 InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15) O=C1CCCCCNC(=O)CCCCCN1 chebi:16968 HERSSAVMHCMYSQ-UHFFFAOYSA-N MNXM4224 1-(4-amino-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide C14H19BrN4O 0 339.231 InChI=1S/C14H19N4O.BrH/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15;/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17);1H/q+1;/p-1 [Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1 chebi:15797 GUWSQVZFXHIGLN-UHFFFAOYSA-M MNXM4226 heteropyrithiamine C11H13N4 1 201.2472 InChI=1S/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1 Cc1ncc(C[n+]2ccccc2)c(N)n1 chebi:11222 SPQICHFDXHERAC-UHFFFAOYSA-N MNXM4227 1-acyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphocholine C27H49NO8PR 0 CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C chebi:60000 MNXM4228 1-benzyl-1,2,3,4-tetrahydroisoquinolin-2-ium C16H18N 1 224.3203 InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1 C(C1[NH2+]CCc2ccccc12)c1ccccc1 chebi:57902 YRYCIFUZSUMAAY-UHFFFAOYSA-O MNXM4229 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolinium C17H20N 1 238.3469 InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1 C[NH+]1CCc2ccccc2C1Cc1ccccc1 chebi:57598 VKRKVLLLTIHDEF-UHFFFAOYSA-O MNXM4230 1-chloro-2,2-bis(4-chlorophenyl)ethane C14H11Cl3 0 285.596 InChI=1S/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2 ClCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 chebi:28555 CHBOSHOWERDCMH-UHFFFAOYSA-N MNXM4231 1-deoxy-D-altro-heptulose 7-phosphate C7H13O9P -2 272.1476 InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/p-2/t4-,5-,6-,7+/m1/s1 CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O chebi:57764 QIIZYFWCULOBMW-GBNDHIKLSA-L MNXM4232 1-dodecanoyl-sn-glycerol 3-phosphate C15H29O7P -2 352.3614 InChI=1S/C15H31O7P/c1-2-3-4-5-6-7-8-9-10-11-15(17)21-12-14(16)13-22-23(18,19)20/h14,16H,2-13H2,1H3,(H2,18,19,20)/p-2/t14-/m1/s1 CCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O chebi:72682 STTKJLVEXMKLNA-CQSZACIVSA-L MNXM4234 1-hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone C20H18O9 0 402.3515 InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1 OC[C@H]1O[C@@H](Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:17770 LPUCQUKLBVSNAF-UJXPUUNTSA-N MNXM4235 1-iodo-2-methoxybenzene C7H7IO 0 234.0344 InChI=1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3 COc1ccccc1I chebi:16355 DVQWNQBEUKXONL-UHFFFAOYSA-N MNXM4236 1-methyladenine C6H7N5 0 149.1533 InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3 Cn1cnc2ncnc2c1N chebi:18083 HPZMWTNATZPBIH-UHFFFAOYSA-N MNXM4237 1-methyladenosine C11H15N5O4 0 281.2679 InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 Cn1cnc2n(cnc2c1=N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chebi:16020 GFYLSDSUCHVORB-IOSLPCCCSA-N MNXM4238 1-naphthol C10H8O 0 144.1699 InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H Oc1cccc2ccccc12 chebi:10319 KJCVRFUGPWSIIH-UHFFFAOYSA-N MNXM4239 1-Nitronaphthalene-5,6-oxide C10H7NO3 0 189.1675 InChI=1S/C10H7NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H [O-][N+](=O)c1cccc2C3OC3C=Cc12 chebi:34105 GSAMVXYBVGOJMK-UHFFFAOYSA-N MNXM4241 1-phenyl-1,2-propanedione C9H8O2 0 148.1586 InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3 CC(=O)C(=O)c1ccccc1 chebi:63552 BVQVLAIMHVDZEL-UHFFFAOYSA-N MNXM4242 Pail5p hs C9H15O12P2RCO2R2CO2 NA bigg:pail5p_hs MNXM4244 1-sn-phosphatidyl-L-serine C8H11NO10PR2 -1 [NH3+][C@@H](COP([O-])(=O)OC[C@H](COC([*])=O)OC([*])=O)C([O-])=O chebi:60264 MNXM4246 10-deacetyltaxuyunnanin C C26H38O7 0 462.5757 InChI=1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1 [H][C@]12[C@H](CC(C)=C([C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])[C@@H]1OC(C)=O)C2(C)C)OC(C)=O chebi:11302 RAKDXBHPGCOTQG-SFPMZPPXSA-N MNXM4247 10-oxocaprate C10H17O3 -1 185.2407 InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/p-1 [H]C(=O)CCCCCCCCC([O-])=O chebi:58022 FYURGFQVSMALOD-UHFFFAOYSA-M MNXM4248 11-O-demethyl-17-O-deacetylvindoline C22H29N2O5 1 401.4755 InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/t16-,17+,18+,20+,21-,22-/m0/s1 [H][C@@]12N(C)c3cc(O)ccc3[C@]11CC[NH+]3CC=C[C@@](CC)([C@@H](O)[C@]2(O)C(=O)OC)[C@@]13[H] chebi:57657 MNCVVTFLNVITRD-WQMAJOMYSA-O MNXM4249 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid C24H33O4 -1 385.517 InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O chebi:49270 DJVAMCYXFUWMLS-QUPGBHKMSA-M MNXM4250 13-(2-methylcrotonoyloxy)lupanine C20H31N2O3 1 347.4712 InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/p+1/b13-3+/t14-,15-,16+,17-,18-/m1/s1 [H][C@@]1(CC[NH+]2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\C)=C\C chebi:58460 UPVPJQNTGLTBPC-SJCLNHAISA-O MNXM4252 13-hydroxydocosanoate C22H43O3 -1 355.5756 InChI=1S/C22H44O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/p-1 CCCCCCCCCC(O)CCCCCCCCCCCC([O-])=O chebi:11320 BYCZEMFWXYCUSJ-UHFFFAOYSA-M MNXM4253 15-dehydro-prostaglandin D2(1-) C20H29O5 -1 349.4418 InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+/m1/s1 CCCCCC(=O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O chebi:57408 XEQAHADLFLAPQL-RBIQQSKKSA-M MNXM4254 16,17-didehydroprogesterone C21H28O2 0 312.4458 InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1 [H][C@@]12CC=C(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:18204 VRRHHTISESGZFN-RKFFNLMFSA-N MNXM4255 17alpha,20alpha-dihydroxypregn-4-en-3-one C21H32O3 0 332.477 InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13?,16-,17+,18+,19+,20+,21+/m1/s1 [H][C@@]12CC[C@](O)(C(C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:36726 MASCESDECGBIBB-JAKCRWNRSA-N MNXM4256 17-O-acetylajmalinium C22H29N2O3 1 369.4767 InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/p+1/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1 [H][C@]12C[C@@H]3C4[C@H](C[C@]5([C@@H]4OC(C)=O)[C@H]1N(C)c1ccccc51)[NH+]2[C@H](O)[C@H]3CC chebi:58679 SRISWFJLVRCABV-HUXZXPIYSA-O MNXM4257 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucosiduronate C32H44NO13 -1 650.6912 InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/p-1/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30-,31-,32+/m1/s1 [H][C@@]12CC[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@]1(C)CC[C@]1([H])c3ccc(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)cc3CC[C@@]21[H] chebi:73194 BHYDXVJSMVVTCR-JHZMAZKOSA-M MNXM4258 17alpha-estradiol 3-glucosiduronate C24H31O8 -1 447.4987 InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1 [H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)cc3CC[C@@]21[H] chebi:57529 MUOHJTRCBBDUOW-FNUZHIFDSA-M MNXM4260 1D-1-O-methyl-myo-inositol C7H14O6 0 194.1825 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m1/s1 CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O chebi:18427 DSCFFEYYQKSRSV-AGZHHQKVSA-N MNXM4261 1D-chiro-inositol C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1 O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O chebi:27372 CDAISMWEOUEBRE-LKPKBOIGSA-N MNXM4262 1H-imidazole C3H4N2 0 68.0773 InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) c1c[nH]cn1 chebi:16069 RAXXELZNTBOGNW-UHFFFAOYSA-N MNXM4263 2'-O-methylisoliquiritigenin C16H14O4 0 270.28 InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+ COc1cc(O)ccc1C(=O)\C=C\c1ccc(O)cc1 chebi:519567 PACBGANPVNHGNP-RUDMXATFSA-N MNXM4264 2,2'-iminodipropanoate C6H10NO4 -1 160.1484 InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1 CC([NH2+]C(C)C([O-])=O)C([O-])=O chebi:58934 FIOHTMQGSFVHEZ-UHFFFAOYSA-M MNXM4265 2,2-dialkylglycine C2H3NO2R2 0 [NH3+]C([*])([*])C([O-])=O chebi:57689 MNXM4266 2,3-dimethyl-6-phytylbenzene-1,4-diol C28H48O2 0 416.6795 InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+/t21-,22-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)c(C)c(C)c1O chebi:75921 SUFZKUBNOVDJRR-WGEODTKDSA-N MNXM4267 2,4,6-triaminotoluene C7H11N3 0 137.1823 InChI=1S/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3 Cc1c(N)cc(N)cc1N chebi:19332 YYDRNPOEMZZTPM-UHFFFAOYSA-N MNXM4268 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate C6H3Cl2O4 -1 209.992 InChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1 [O-]C(=O)CC1(Cl)OC(=O)C(Cl)=C1 chebi:57641 RNYNGUYSDYOCLB-UHFFFAOYSA-M MNXM4269 2,5-diamino-6-(5-triphosphoryl-3,4-trihydroxy-2-oxopentyl)amino-4-oxopyrimidine chebi:28003 MNXM4270 2,5-dihydroxybenzaldehyde C7H6O3 0 138.1207 InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H [H]C(=O)c1cc(O)ccc1O chebi:28508 CLFRCXCBWIQVRN-UHFFFAOYSA-N MNXM4271 2,6-dichloroindophenol C12H7Cl2NO2 0 268.095 InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H Oc1ccc(cc1)N=C1C=C(Cl)C(=O)C(Cl)=C1 chebi:945 CCBICDLNWJRFPO-UHFFFAOYSA-N MNXM4272 2,6-dioxo-6-phenylhexanoate C12H11O4 -1 219.2139 InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/p-1 [O-]C(=O)C(=O)CCCC(=O)c1ccccc1 chebi:57479 WHAWELFEJQCZFJ-UHFFFAOYSA-M MNXM4273 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate C9H17O11P -2 332.1995 InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1 [H][C@@](CO)(COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chebi:58169 PLJAVYDLNJODGD-XIBIAKPJSA-L MNXM4274 2-(beta-D-glucopyranosyluronate)-D-glucuronate(2-) C12H16O13 -2 368.2487 InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1 O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O chebi:58230 IMNADAQGVSDVMI-CCLDAEICSA-L MNXM4275 2-(carboxylatomethoxy)succinate(3-) C6H5O7 -3 189.1013 InChI=1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 [O-]C(=O)COC(CC([O-])=O)C([O-])=O chebi:57992 CIOXZGOUEYHNBF-UHFFFAOYSA-K MNXM4276 2-(E)-O-feruloyl-D-galactarate(2-) C16H16O11 -2 384.2927 InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/p-2/b5-3+/t11-,12+,13+,14-/m1/s1 [H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(OC(=O)\C=C\c1ccc(O)c(OC)c1)C([O-])=O chebi:58901 JZRAOXRUPYISEN-MOEPPVLCSA-L MNXM4277 2-(hydroxymethyl)-4-oxobutanoate C5H7O4 -1 131.1072 InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/p-1 OCC(CC=O)C([O-])=O chebi:58135 QZXWGGGNYORFOK-UHFFFAOYSA-M MNXM4278 2-(S-Glutathionyl)acetyl chloride C12H17ClN3O7S -1 382.798 InChI=1S/C12H18ClN3O7S/c13-8(17)5-24-4-7(11(21)15-3-10(19)20)16-9(18)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-1/t6-,7-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSCC(Cl)=O)C(=O)NCC([O-])=O)C([O-])=O chebi:34253 QUWRSBQWJGCKIV-BQBZGAKWSA-M MNXM4280 2-amino-4,5-dihydroxy-6-oxo-7-(phosphooxy)heptanoate C7H12NO9P -2 285.1463 InChI=1S/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2 [NH3+]C(CC(O)C(O)C(=O)COP([O-])([O-])=O)C([O-])=O chebi:58898 OABFYXXSGQYCAM-UHFFFAOYSA-L MNXM4281 2-caffeoylisocitrate(3-) C15H11O10 -3 351.2435 InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/p-3/b4-2- Oc1ccc(\C=C/C(=O)OC(C(CC([O-])=O)C([O-])=O)C([O-])=O)cc1O chebi:57663 KYSQDMNDMYECNZ-RQOWECAXSA-K MNXM4282 2-carboxylato-cis,cis-muconate(3-) C7H3O6 -3 183.0968 InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b3-1- [O-]C(=O)\C=C/C=C(C([O-])=O)C([O-])=O chebi:58114 SLUDRBHRUDRZJZ-IWQZZHSRSA-K MNXM4283 2-carboxy-D-arabinitol 1-phosphate C6H10O10P -3 273.113 InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,6-/m1/s1 OC[C@@H](O)[C@@H](O)[C@](O)(COP([O-])([O-])=O)C([O-])=O chebi:58185 UJTMIRNFEXKGMS-ZMIZWQJLSA-K MNXM4284 (2E,4Z)-2-chloromuconate C6H3ClO4 -2 174.54 InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+ [O-]C(=O)\C=C/C=C(/Cl)C([O-])=O chebi:19504 OZNNVVBQWHRHHH-HSFFGMMNSA-L MNXM4285 2-dehydro-3-deoxy-L-fuconate C6H9O5 -1 161.1332 InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m0/s1 C[C@H](O)[C@@H](O)CC(=O)C([O-])=O chebi:37448 FRIWJYNKZPJVRL-IMJSIDKUSA-M MNXM4286 2-deoxy-D-ribono-1,4-lactone C5H8O4 0 132.1146 InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1 OC[C@H]1OC(=O)C[C@@H]1O chebi:17281 YIXDEYPPAGPYDP-IUYQGCFVSA-N MNXM4287 2-deoxy-L-scyllo-inosose C6H10O5 0 162.1406 InChI=1S/C6H10O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-7,9-11H,1H2/t2-,4+,5-,6-/m1/s1 O[C@@H]1CC(=O)[C@@H](O)[C@H](O)[C@H]1O chebi:64796 GZYCZKBRQBKGJW-FSZQNWAESA-N MNXM4288 2-ethylhexan-1-ol C8H18O 0 130.2279 InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3 CCCCC(CC)CO chebi:16011 YIWUKEYIRIRTPP-UHFFFAOYSA-N MNXM4289 2-formylphenylformamide C8H7NO2 0 149.1467 InChI=1S/C8H7NO2/c10-5-7-3-1-2-4-8(7)9-6-11/h1-6H,(H,9,11) [H]C(=O)Nc1ccccc1C([H])=O chebi:18033 PVIMSPYDDGDCTG-UHFFFAOYSA-N MNXM4290 2-furoate C5H3O3 -1 111.0761 InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1 [O-]C(=O)c1ccco1 chebi:16739 SMNDYUVBFMFKNZ-UHFFFAOYSA-M MNXM4291 2-methoxy-6-(all-trans-hexaprenyl)phenol C37H56O2 0 532.8393 InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+ COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O chebi:1109 WVPRAWNIVDFQBO-DUBIXASGSA-N MNXM4292 (2E)-hexenal C6H10O 0 98.143 InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+ CCC\C=C\C=O chebi:28913 MBDOYVRWFFCFHM-SNAWJCMRSA-N MNXM4293 2-iodophenol C6H5IO 0 220.0078 InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H Oc1ccccc1I chebi:16706 KQDJTBPASNJQFQ-UHFFFAOYSA-N MNXM4294 2-methylcholine C6H16NO 1 118.1968 InChI=1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1 CC(O)C[N+](C)(C)C chebi:17059 JPKKMFOXWKNEEN-UHFFFAOYSA-N MNXM4295 2-methylpropanal O-methyloxime C5H11NO 0 101.1469 InChI=1S/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3/b6-4+ [H]C(=NOC)C(C)C chebi:16616 BWDHKWDASNPZLC-GQCTYLIASA-N MNXM4296 2-methylpropanoyl phosphate(2-) C4H7O5P -2 166.0702 InChI=1S/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)/p-2 CC(C)C(=O)OP([O-])([O-])=O chebi:58131 NFNSOHPYYIZPLS-UHFFFAOYSA-L MNXM4297 2-methylserine C4H9NO3 0 119.1192 InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8) CC([NH3+])(CO)C([O-])=O chebi:58275 CDUUKBXTEOFITR-UHFFFAOYSA-N MNXM4298 2-naphthoic acid C11H7O2 -1 171.1726 InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)/p-1 [O-]C(=O)c1ccc2ccccc2c1 chebi:36106 UOBYKYZJUGYBDK-UHFFFAOYSA-M MNXM4299 2-O-caffeoylglucarate(2-) C15H14O11 -2 370.2662 InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/p-2/b4-2+/t10-,11-,12-,13+/m0/s1 O[C@@H]([C@H](O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O)[C@H](O)C([O-])=O chebi:58157 OMIXKOJEIRRAJW-CDEBNWADSA-L MNXM4300 2-Octaprenyl-6-methoxyphenol (5 repeating units) C37H56O2 0 532 NA seed:cpd15202 MNXM4301 2-oxo-1,2-dihydroquinoline-4-carboxylate C10H6NO3 -1 188.1601 InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)/p-1 [O-]C(=O)c1cc(=O)[nH]c2ccccc12 chebi:58878 MFSHNFBQNVGXJX-UHFFFAOYSA-M MNXM4302 2-oxopentanoate C5H7O3 -1 115.1078 InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1 CCCC(=O)C([O-])=O chebi:28644 KDVFRMMRZOCFLS-UHFFFAOYSA-M MNXM4303 2-oxophytanate C20H37O3 -1 325.5065 InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/p-1 CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C([O-])=O chebi:58400 CQJGVSCAFSXDSB-UHFFFAOYSA-M MNXM4304 20-hydroxy-3-oxopregn-4-en-21-al C21H30O3 0 330.4611 InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11-12,15-19,24H,3-10H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1 [H]C(=O)C(O)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:15690 HIXLXYQKUSOMDM-FYGMKCHKSA-N MNXM4305 21-hydroxypregnenolone C21H32O3 0 332.477 InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1 [H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C chebi:28043 MOIQRAOBRXUWGN-WPWXJNKXSA-N MNXM4306 23,24-dihydrocucurbitacin chebi:17320 MNXM4307 24,25-dihydrolanosterol C30H52O 0 428.7333 InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1 [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCCC(C)C chebi:28113 MBZYKEVPFYHDOH-BQNIITSRSA-N MNXM4308 24-hydroxy-beta-amyrin C30H50O2 0 442.7168 InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1 [H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C chebi:62459 NTWLPZMPTFQYQI-FLZFTVBESA-N MNXM4310 Demethyl-desacetyl-rifamycin S C34H40NO11 -1 638.682 InChI=1S/C34H41NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36,38-41H,1-7H3,(H,35,44)/p-1/b9-8+,12-11+,15-10- CC1\C=C\C=C(C)/C(=O)NC2=CC(=O)c3c4C(=O)C(C)(Oc4c(C)c([O-])c3C2=O)O\C=C\C(O)C(C)C(O)C(C)C(O)C(C)C1O chebi:34669 VCKBLTRSSYIXLX-ONLQGICSSA-M MNXM4311 3,3',4',5,7-pentahydroxy-8-methoxyflavone C16H11O8 -1 331.2543 InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3/p-1 COc1c(O)cc(O)c2c1oc(-c1ccc(O)c(O)c1)c([O-])c2=O chebi:58544 ZASFHSAGASJGRN-UHFFFAOYSA-M MNXM4312 3',4',5-trihydroxy-3,6,7-trimethoxyflavone C18H16O8 0 360.3148 InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3 COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC chebi:18016 BYWLLSQTJBXAPV-UHFFFAOYSA-N MNXM4313 3',5-dihydroxy-3,4',7-trimethoxyflavone C18H15O7 -1 343.308 InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3/p-1 COc1cc([O-])c2c(c1)oc(-c1ccc(OC)c(O)c1)c(OC)c2=O chebi:77770 KPCRYSMUMBNTCK-UHFFFAOYSA-M MNXM4314 3'-hydroxyflavanone C15H12O3 0 240.254 InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2 Oc1cccc(c1)C1CC(=O)c2ccccc2O1 chebi:48022 JVSPTYZZNUXJHN-UHFFFAOYSA-N MNXM4316 1,2-bis(4-hydroxy-3-methoxyphenyl)ethylene C16H16O4 0 272.2958 InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3+ [H]C(=C([H])c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1 chebi:17501 KQPXJFAYGYIGRU-ONEGZZNKSA-N MNXM4317 3,4-dichloroaniline C6H5Cl2N 0 162.017 InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2 Nc1ccc(Cl)c(Cl)c1 chebi:16767 SDYWXFYBZPNOFX-UHFFFAOYSA-N MNXM4318 3,5,3'-triiodothyropyruvate C15H8I3O5 -1 648.935 InChI=1S/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)/p-1 Oc1ccc(Oc2c(I)cc(CC(=O)C([O-])=O)cc2I)cc1I chebi:58403 UZLGNJCPGBOQIB-UHFFFAOYSA-M MNXM4319 3,7-dideoxy-D-threo-hepto-2,6-diuolosonate C7H9O6 -1 189.1433 InChI=1S/C7H10O6/c1-3(8)6(11)4(9)2-5(10)7(12)13/h4,6,9,11H,2H2,1H3,(H,12,13)/p-1/t4-,6-/m1/s1 CC(=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O chebi:58868 JBJFMONKIKZMPK-INEUFUBQSA-M MNXM4320 3-(1-carboxyvinyloxy)anthranilate C10H7NO5 -2 221.1674 InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/p-2 Nc1c(OC(=C)C([O-])=O)cccc1C([O-])=O chebi:58790 GGCPIKCAFSGNKM-UHFFFAOYSA-L MNXM4321 3-(2-carboxylatoethenyl)-cis,cis-muconate(3-) C9H5O6 -3 209.134 InChI=1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/p-3/b3-1-,4-2- [O-]C(=O)\C=C/C(/C=C\C([O-])=O)=CC([O-])=O chebi:57713 WKDXBDTUVVLFQV-CCAGOZQPSA-K MNXM4322 3-(3,5-diiodo-4-hydroxyphenyl)lactate C9H6I2O4 -2 431.9516 InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/p-2 OC(Cc1cc(I)c([O-])c(I)c1)C([O-])=O chebi:57647 ZPJHINFPRQWKIH-UHFFFAOYSA-L MNXM4323 3-ADP-2-phosphoglycerate(5-) C13H15N5O16P3 -5 590.2061 InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/p-5/t5-,6?,8-,9-,12-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(OP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@H]1O chebi:58381 FNEVPPRBJBZTAF-MDSCUQPFSA-I MNXM4324 3-ADP-glycerate(3-) C13H16N5O13P2 -3 512.241 InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/p-3/t5?,6-,8-,9-,12-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(O)C([O-])=O)[C@@H](O)[C@H]1O chebi:57800 APVQTUURIRQYIT-NRJACJQQSA-K MNXM4325 3-alpha-D-mannopyranosyl-alpha-D-mannopyranose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1 OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:61663 QIGJYVCQYDKYDW-LBGGPIGOSA-N MNXM4326 3-amino-3-(4-hydroxyphenyl)propanoate C9H11NO3 0 181.1885 InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) [NH3+]C(CC([O-])=O)c1ccc(O)cc1 chebi:57956 JYPHNHPXFNEZBR-UHFFFAOYSA-N MNXM4327 3-amino-4,7-dihydroxy-8-methylcoumarin C10H8NO4 -1 206.1754 InChI=1S/C10H9NO4/c1-4-6(12)3-2-5-8(13)7(11)10(14)15-9(4)5/h2-3,12-13H,11H2,1H3/p-1 Cc1c(O)ccc2c([O-])c(N)c(=O)oc12 chebi:74154 RYDWGVPXXFYEQD-UHFFFAOYSA-M MNXM4328 3-chlorobenzoate C7H4ClO2 -1 155.559 InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1 [O-]C(=O)c1cccc(Cl)c1 chebi:19984 LULAYUGMBFYYEX-UHFFFAOYSA-M MNXM4329 3-epihydroxy-2'-deoxymugineate C12H18N2O8 -2 318.281 InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1 O[C@@H](CC[NH2+][C@@H](CCN1C[C@H](O)[C@H]1C([O-])=O)C([O-])=O)C([O-])=O chebi:58684 UQYFTKWTXJZWBK-JBDRJPRFSA-L MNXM4330 3-epihydroxymugineate C12H18N2O9 -2 334.2804 InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t5-,6-,7-,8-,9-/m0/s1 O[C@@H](CN1C[C@H](O)[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O chebi:58488 QPIOQLJXMZWNFJ-LJASKYJCSA-L MNXM4331 3-ethylmalate(2-) C6H8O5 -2 160.1258 InChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/p-2 CCC(C(O)C([O-])=O)C([O-])=O chebi:57425 JUCRENBZZQKFGK-UHFFFAOYSA-L MNXM4332 3-guanidinopropanoate C4H9N3O2 0 131.1332 InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7) NC(=[NH2+])NCCC([O-])=O chebi:57593 KMXXSJLYVJEBHI-UHFFFAOYSA-N MNXM4333 3-hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone C31H48O3 0 468.711 InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26?,31?/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1(O)C(C)C(=O)c2ccccc2C1=O chebi:18298 OOJSROHRRKVBFW-MNBFGQJISA-N MNXM4334 3-hydroxy-4-methylanthranilate C8H8NO3 -1 166.1546 InChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/p-1 Cc1ccc(C([O-])=O)c(N)c1O chebi:36558 OYZONAXDAWHDMN-UHFFFAOYSA-M MNXM4335 3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione C19H24O3 0 300.3921 InChI=1S/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15?,16-,19-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)C2CCc1cc(O)ccc1C chebi:63245 ZWXONJFCJAGEBA-RRSHCKCTSA-N MNXM4336 3-hydroxy-L-glutamate(1-) C5H8NO5 -1 162.1213 InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2?,4-/m0/s1 [NH3+][C@@H](C(O)CC([O-])=O)C([O-])=O chebi:32810 LKZIEAUIOCGXBY-AOIFVJIMSA-M MNXM4337 3-hydroxybutanoyl-CoA C25H38N7O18P3S -4 849.594 InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13?,14-,18-,19-,20+,24-/m1/s1 CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:78611 QHHKKMYHDBRONY-RMNRSTNRSA-J MNXM4338 3-hydroxycyclohexanone C6H10O2 0 114.1424 InChI=1S/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2 OC1CCCC(=O)C1 chebi:17611 TWEVQGUWCLBRMJ-UHFFFAOYSA-N MNXM4339 3-keto-beta-D-galactose C6H10O6 0 178.14 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1 OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O chebi:27453 APIQNBNBIICCON-FKMSRSAHSA-N MNXM4340 3-methyleneoxindole C9H7NO 0 145.158 InChI=1S/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11) C=C1C(=O)Nc2ccccc12 chebi:17920 IGXUUWYVUGBMFT-UHFFFAOYSA-N MNXM4341 3-methyloxindole C9H9NO 0 147.1739 InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) CC1C(=O)Nc2ccccc12 chebi:17397 BBZCPUCZKLTAJQ-UHFFFAOYSA-N MNXM4342 3-methylthiopropylaminium C4H12NS 1 106.209 InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3/p+1 CSCCC[NH3+] chebi:57866 KKYSBGWCYXYOHA-UHFFFAOYSA-O MNXM4343 26-Hydroxycholest-4-en-3-one C27H44O2 0 400.6371 InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3/t18?,19-,22+,23-,24+,25+,26+,27-/m1/s1 [H]C(C)(CO)CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C seed:cpd21376 CXUORUGFOXGJNY-XVENTEFESA-N MNXM4345 3-oxopalmitoyl-[acyl-carrier protein] C16H29O2SR 0 CCCCCCCCCCCCCC(=O)CC(=O)S[*] chebi:1639 MNXM4346 3-oxopristanoyl-CoA C40H66N7O18P3S -4 1057.977 InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/p-4/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1 CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57291 NQFYRDGBRBDQQG-SVFBWJQPSA-J MNXM4348 3-propylmalate(2-) C7H10O5 -2 174.1524 InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 CCCC(C(O)C([O-])=O)C([O-])=O chebi:15594 LOLHYFQEDPGSHZ-UHFFFAOYSA-L MNXM4349 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate C24H41O7S -1 473.644 InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/p-1/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCOS([O-])(=O)=O chebi:58809 BKZKSSHAWFCVDU-JLIFGLSWSA-M MNXM4350 3alpha,7alpha,12beta-trihydroxy-5beta-cholanate C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)[C@H](C)CCC([O-])=O chebi:15755 BHQCQFFYRZLCQQ-KRHHAYMPSA-M MNXM4351 4',5-dihydroxy-3'-methoxyflavon-7-olate(1-) C16H11O6 -1 299.2555 InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3/p-1 COc1cc(ccc1O)-c1cc(=O)c2c(O)cc([O-])cc2o1 chebi:57799 SCZVLDHREVKTSH-UHFFFAOYSA-M MNXM4352 4,4'-diapolycopenedial C30H36O2 0 428.6056 InChI=1S/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+ C\C(C=O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C=O chebi:62450 OBHXTIIHLYSQRY-RAGRHNDSSA-N MNXM4353 4,5-dioxopentanoate C5H5O4 -1 129.0913 InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/p-1 [H]C(=O)C(=O)CCC([O-])=O chebi:58055 YHUFRVYVNKGICT-UHFFFAOYSA-M MNXM4354 4,5alpha-dihydrocortisone C21H30O5 0 362.4599 InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14-,15-,18+,19-,20-,21-/m0/s1 [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C chebi:16372 YCLWEYIBFOLMEM-FZPGBCFJSA-N MNXM4355 4,8,12-trimethyltridecanoyl-CoA C37H62N7O17P3S -4 1001.913 InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t24?,25?,26-,30-,31-,32+,36-/m1/s1 CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57351 ZYUOZFCHODHLHG-LEJRVOBCSA-J MNXM4356 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol C10H15N3O2 0 209.245 InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3 CN(CCCC(O)c1cccnc1)N=O chebi:82569 OGRXKBUCZFFSTL-UHFFFAOYSA-N MNXM4357 4-acetamidobutanoyl-CoA(4-) C27H41N8O18P3S -4 890.646 InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/p-4/t16-,20-,21-,22+,26-/m1/s1 CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:58583 UEKGDRAHBCQADD-HDRQGHTBSA-J MNXM4358 4-amino-6-(ethylamino)-1,3,5-triazin-2-ol C5H9N5O 0 155.1579 InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CCNc1nc(N)nc(O)n1 chebi:28363 XRVCXZWINJOORX-UHFFFAOYSA-N MNXM4359 4-aminobutanoyl-CoA(3-) C25H40N8O17P3S -3 849.616 InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t14-,18-,19-,20+,24-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[NH3+] chebi:57352 HHFBTTVZSVBPFP-CITAKDKDSA-K MNXM4360 4-amino-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate C60H100NO7P 0 978.4123 InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60-/m0/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O chebi:47039 BAFPKKRTAQMYMS-KIBZDBDJSA-N MNXM4361 4-chlorophenylacetonitrile C8H6ClN 0 151.593 InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2 Clc1ccc(CC#N)cc1 chebi:17346 IVYMIRMKXZAHRV-UHFFFAOYSA-N MNXM4362 4-fluoro-L-threonine C4H8FNO3 0 137.1096 InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1 [NH3+][C@@H]([C@H](O)CF)C([O-])=O chebi:57264 GTFWIYJIEXNAOL-GBXIJSLDSA-N MNXM4363 4-Fluorocatechol C6H5FO2 0 128.1011 InChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H Oc1ccc(F)cc1O chebi:80515 NFWGQJUHSAGJBE-UHFFFAOYSA-N MNXM4364 4-hydroxy-2(1H)-quinolone C9H7NO2 0 161.1574 InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12) Oc1cc(=O)[nH]c2ccccc12 chebi:75926 HDHQZCHIXUUSMK-UHFFFAOYSA-N MNXM4365 4-hydroxy-L-proline C5H9NO3 0 131.1299 InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 OC1C[NH2+][C@@H](C1)C([O-])=O chebi:58419 PMMYEEVYMWASQN-BKLSDQPFSA-N MNXM4367 4-hydroxyhexan-3-one C6H12O2 0 116.1583 InChI=1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3 CCC(O)C(=O)CC chebi:18351 SKCYVGUCBRYGTE-UHFFFAOYSA-N MNXM4368 4-hydroxymandelic acid C8H7O4 -1 167.1393 InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1 OC(C([O-])=O)c1ccc(O)cc1 chebi:16388 YHXHKYRQLYQUIH-UHFFFAOYSA-M MNXM4370 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate C8H8NO4 -1 182.154 InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/p-1 COc1ccn(C)c(=O)c1C([O-])=O chebi:58238 RYHGOZKWYMCMKG-UHFFFAOYSA-M MNXM4371 4-methylumbelliferyl acetate C12H10O4 0 218.2054 InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3 CC(=O)Oc1ccc2c(C)cc(=O)oc2c1 chebi:17763 HXVZGASCDAGAPS-UHFFFAOYSA-N MNXM4372 4-O-beta-D-glucosyl-trans-4-coumarate C15H17O8 -1 325.2912 InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-3+/t10-,12-,13+,14-,15-/m1/s1 OC[C@H]1O[C@@H](Oc2ccc(\C=C\C([O-])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:79066 LJFYQZQUAULRDF-FDGSXQGBSA-M MNXM4373 4-O-feruloyl-D-quinate C17H19O9 -1 367.3279 InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/p-1/b5-3+/t11-,12-,15-,17+/m1/s1 COc1cc(\C=C\C(=O)O[C@H]2[C@H](O)C[C@@](O)(C[C@H]2O)C([O-])=O)ccc1O chebi:60078 VTMFDSJJVNQXLT-KSQYBWRXSA-M MNXM4374 4-oxoglutaramate C5H6NO4 -1 144.106 InChI=1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)/p-1 NC(=O)C(=O)CCC([O-])=O chebi:27467 UGKYJAWJZICPEX-UHFFFAOYSA-M MNXM4375 4alpha-methyl-5alpha-cholest-7-en-3beta-ol C28H48O 0 400.6801 InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:18378 LMYZQUNLYGJIHI-SPONXPENSA-N MNXM4376 4alpha-methyl-5alpha-cholest-8-en-3beta-ol C28H48O 0 400.6801 InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCCC(C)C chebi:87051 SCEZIHJVTBQOLS-YIJYGBTNSA-N MNXM4377 5'-acetylphosphoadenosine C12H15N5O8P -1 388.2505 InChI=1S/C12H16N5O8P/c1-5(18)25-26(21,22)23-2-6-8(19)9(20)12(24-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H2,13,14,15)/p-1/t6-,8-,9-,12-/m1/s1 CC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 chebi:37666 UBPVOHPZRZIJHM-WOUKDFQISA-M MNXM4378 5'-chloro-5'-deoxyadenosine C10H12ClN5O3 0 285.687 InChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O chebi:47133 IYSNPOMTKFZDHZ-KQYNXXCUSA-N MNXM4379 5'-deoxy-5'-fluoroadenosine C10H12FN5O3 0 269.2324 InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O chebi:12060 QPVLKMICBYRPSX-KQYNXXCUSA-N MNXM4380 5,6-dihydroquinoline-2,5,6-triol C9H9NO3 0 179.1727 InChI=1S/C9H9NO3/c11-7-3-2-6-5(9(7)13)1-4-8(12)10-6/h1-4,7,9,11,13H,(H,10,12) OC1C=Cc2nc(O)ccc2C1O chebi:17244 HPQLNKXDNOVXAK-UHFFFAOYSA-N MNXM4381 5-(2'-formylethyl)-4,6-dihydroxypicolinic acid C9H8NO5 -1 210.1641 InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)/p-1 Oc1cc([nH]c(=O)c1CCC=O)C([O-])=O chebi:2010 KJVDAGWOPCLJNY-UHFFFAOYSA-M MNXM4382 5-(3,4-diacetoxybut-1-ynyl)-2,2'-bithiophene C16H14O4S2 0 334.41 InChI=1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3 CC(=O)OCC(OC(C)=O)C#Cc1ccc(s1)-c1cccs1 chebi:16013 RGIIXLVKXLFDLP-UHFFFAOYSA-N MNXM4383 5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene C14H12O3S2 0 292.373 InChI=1S/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3 CC(=O)OCC(O)C#Cc1ccc(s1)-c1cccs1 chebi:17229 PNRXZPUOVXRYEX-UHFFFAOYSA-N MNXM4384 5-(4-acetoxybut-1-ynyl)-2,2'-bithiophene C14H12O2S2 0 276.374 InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3 CC(=O)OCCC#Cc1ccc(s1)-c1cccs1 chebi:17181 KHPAKGUGOFYJNA-UHFFFAOYSA-N MNXM4385 5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene C12H10OS2 0 234.337 InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2 OCCC#Cc1ccc(s1)-c1cccs1 chebi:16887 ASKPCVROMAYWEF-UHFFFAOYSA-N MNXM4386 5-amino-4-chloro-2-(2,3-dihydroxyphenyl)pyridazin-3(2H)-one C10H8ClN3O3 0 253.642 InChI=1S/C10H8ClN3O3/c11-8-5(12)4-13-14(10(8)17)6-2-1-3-7(15)9(6)16/h1-4,15-16H,12H2 Nc1cnn(-c2cccc(O)c2O)c(=O)c1Cl chebi:17147 NGWWIKMKDDRAOU-UHFFFAOYSA-N MNXM4387 5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one(2-) C10H6ClN3O5 -2 283.626 InChI=1S/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/p-2/b3-1+,6-2- Nc1cnn(C(=O)C(\[O-])=C\C=C\C([O-])=O)c(=O)c1Cl chebi:58308 RXGRVLKXOCEHND-HTNNJDHISA-L MNXM4388 5-amino-4-imidazolecarboxyamide C4H6N4O 0 126.1166 InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) NC(=O)c1nc[nH]c1N chebi:2030 DVNYTAVYBRSTGK-UHFFFAOYSA-N MNXM4389 5-aminoimidazole-4-carboxylic acid C4H5N3O2 0 127.1014 InChI=1S/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9) Nc1[nH]c[nH+]c1C([O-])=O chebi:28280 PWCLNQLPYQVWAB-UHFFFAOYSA-N MNXM4390 androst-5-ene-3,17-dione C19H26O2 0 286.4085 InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C chebi:83865 SQGZFRITSMYKRH-QAGGRKNESA-N MNXM4391 5-deoxy-D-ribose C5H10O4 0 134.1305 InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h2-5,7-9H,1H3/t3-,4+,5-/m1/s1 C[C@@H](O)[C@@H](O)[C@@H](O)C=O chebi:62012 WDRISBUVHBMJEF-MROZADKFSA-N MNXM4393 5-oxo-2-furoyl-CoA C26H34N7O19P3S -4 877 InChI=1S/C26H37N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,36-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18?,19?,20-,24-/m0/s1/CRV:16.5 NA seed:cpd24183 NA MNXM4395 5-hydroxypentanoate C5H9O3 -1 117.1237 InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1 OCCCCC([O-])=O chebi:16230 PHOJOSOUIAQEDH-UHFFFAOYSA-M MNXM4396 5-hydroxypentanoyl-CoA(4-) C26H40N7O18P3S -4 863.62 InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t15-,19-,20-,21+,25-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCO chebi:57357 AMSWDUXCNHIVFP-ZMHDXICWSA-J MNXM4397 5-hydroxythiophene-2-carbonyl-CoA C26H33N7O18P3S2 -5 888.63 InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,18-,19-,20+,24-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc([O-])s1 chebi:57358 NVBINDTXSDBAEW-ITIYDSSPSA-I MNXM4398 2-Oxo-5-methyl-cis-muconate C7H6O5 -2 170.1206 InChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/p-2/b3-2- CC(\C=C/C(=O)C([O-])=O)C([O-])=O chebi:1243 OQBDUIUEEGGDSS-IHWYPQMZSA-L MNXM4399 5-methyldeoxycytidine 5'-diphosphate(3-) C10H14N3O10P2 -3 398.1814 InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)nc1N chebi:58541 SHFOWZBOBJJZAP-XLPZGREQSA-K MNXM4400 5-oxohexanoate C6H9O3 -1 129.1344 InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1 CC(=O)CCCC([O-])=O chebi:12154 MGTZCLMLSSAXLD-UHFFFAOYSA-M MNXM4401 5-ureidoimidazole-4-carboxylic acid C5H5N4O3 -1 169.1187 InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)/p-1 NC(=O)Nc1[nH]cnc1C([O-])=O chebi:27580 PQSKWIHIUOGLHX-UHFFFAOYSA-M MNXM4402 5alpha-androstane-3beta,17beta-diol C19H32O2 0 292.4562 InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C chebi:18329 CBMYJHIOYJEBSB-YSZCXEEOSA-N MNXM4403 5alpha-cholane-3alpha,7alpha,12alpha,24-tetrol C24H42O4 0 394.5879 InChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCO chebi:50108 BMSROUVLRAQRBY-JLIFGLSWSA-N MNXM4404 5alpha-cholestan-3-one C27H46O 0 386.6535 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:17762 PESKGJQREUXSRR-UXIWKSIVSA-N MNXM4405 5alpha-ergosta-7,22-diene-3beta,5-diol C28H46O2 0 414.6636 InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1 [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C chebi:17938 KKCUYJKFHVZXJO-AWKCEKCTSA-N MNXM4406 5beta-cholestan-3-one C27H46O 0 386.6535 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:16074 PESKGJQREUXSRR-JDIFZLMISA-N MNXM4407 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate C12H22NO12P 0 403.2763 InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1 [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H]2OP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](O)[C@@H]1O chebi:58891 ZULNQPCZALKHMF-LBZOJLJLSA-N MNXM4408 6-(alpha-D-glucosaminyl)-1D-myo-inositol C12H24NO10 1 342.3191 InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/p+1/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1 [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O chebi:58700 HEPUIGACZYVUCD-YZRQSVRMSA-O MNXM4409 a 6-(D-glucose-1-phospho)-D-mannosyl-[glycoprotein] C12H21O14PR -1 OC[C@H]1O[C@@H](OP([O-])(=O)OC[C@H]2O[C@@H](O*)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O metacyc:CPD-8559 MNXM4411 6-acetamido-3-aminohexanoic acid zwitterion C8H16N2O3 0 188.2242 InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13) CC(=O)NCCCC([NH3+])CC([O-])=O chebi:58498 MBZWIPOSTWTKSV-UHFFFAOYSA-N MNXM4412 6-acetamido-3-oxohexanoate C8H12NO4 -1 186.1857 InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-1 CC(=O)NCCCC(=O)CC([O-])=O chebi:17982 GICCYAKQXAHHKY-UHFFFAOYSA-M MNXM4413 6-decylubiquinol C19H32O4 0 324.455 InChI=1S/C19H32O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h20-21H,5-13H2,1-4H3 CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O chebi:52021 FZPHMACGWIAGFA-UHFFFAOYSA-N MNXM4414 6-decylubiquinone C19H30O4 0 322.4391 InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3 CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O chebi:52020 VMEGFMNVSYVVOM-UHFFFAOYSA-N MNXM4416 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate C7H4NO3 -1 150.1121 InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/p-1 [O-]C(=O)C1=CC=CC(=O)C1=N chebi:57583 BQEPLNUEGNSUTM-UHFFFAOYSA-M MNXM4417 6-methoxymellein C11H12O4 0 208.2106 InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3 COc1cc(O)c2C(=O)OC(C)Cc2c1 chebi:16252 AIFNAMVERSBWPS-UHFFFAOYSA-N MNXM4418 6-O-sinapoyl-D-glucono-1,5-lactone C17H20O10 0 384.3347 InChI=1S/C17H20O10/c1-24-9-5-8(6-10(25-2)13(9)19)3-4-12(18)26-7-11-14(20)15(21)16(22)17(23)27-11/h3-6,11,14-16,19-22H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-/m1/s1 COc1cc(\C=C\C(=O)OC[C@H]2OC(=O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O chebi:60076 PYUYAAQFJLICNF-MXWIPWLSSA-N MNXM4419 6-phospho-beta-D-glucosyl-(1->4)-beta-D-glucose C12H21O14P -2 420.2616 InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O chebi:2233 ITPHOIFCAFNCLL-QRZGKKJRSA-L MNXM4420 6beta-hydroxylithocholate C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O chebi:58876 DGABKXLVXPYZII-PLYQRAMGSA-M MNXM4421 7''-O-phosphohygromycin B C20H39N3O16P 1 608.5074 InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1 C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@H]23)O[C@H](C([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O chebi:57929 DDJWTKQJOKVHBW-NZSRVPFOSA-O MNXM4422 7,8-dihydroxycoumarin C9H6O4 0 178.1415 InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H Oc1ccc2ccc(=O)oc2c1O chebi:17313 ATEFPOUAMCWAQS-UHFFFAOYSA-N MNXM4423 7-Oxoheptanoic acid C7H11O3 -1 143.161 InChI=1S/C7H12O3/c8-6-4-2-1-3-5-7(9)10/h6H,1-5H2,(H,9,10)/p-1 [O-]C(=O)CCCCCC=O chebi:80588 OOFMTFUTWFAVGC-UHFFFAOYSA-M MNXM4424 all-trans-8'-apo-beta-carotenal C30H40O 0 416.638 InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+ [H]C(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C chebi:53154 DFMMVLFMMAQXHZ-DOKBYWHISA-N MNXM4425 8-oxo-dGTP C10H12N5O14P3 -4 519.1509 InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-4/t3-,4+,5+/m0/s1 Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1 chebi:77896 BUZOGVVQWCXXDP-VPENINKCSA-J MNXM4426 N(6)-dihydrolipoyl-L-lysine residue C14H27N2O2S2R2 1 SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+]-*)C(-*)=O chebi:50746 MNXM4427 a N-acyl-D-amino acid C3H2NO3R2 -1 [O-]C(=O)[C@@H]([*])NC([*])=O chebi:59876 MNXM4428 acetamide C2H5NO 0 59.0672 InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) CC(N)=O chebi:27856 DLFVBJFMPXGRIB-UHFFFAOYSA-N MNXM4429 acetone oxime C3H7NO 0 73.0938 InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3 CC(C)=NO chebi:15349 PXAJQJMDEXJWFB-UHFFFAOYSA-N MNXM4430 acrylonitrile C3H3N 0 53.0626 InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 C=CC#N chebi:28217 NLHHRLWOUZZQLW-UHFFFAOYSA-N MNXM4431 acyl phosphatidylinositol mannoside di-mannose (tuberculosis) C72H134O24P -1 1413 NA seed:cpd15916 MNXM4432 Acyl-glycerophosphoethanolamine (E.coli) C1093H2224O350N50P50 0 NA bigg:agpe_EC NA MNXM4433 Acyl-glycerophosphoglycerol (E.coli) C1143H2224O450P50 -50 NA bigg:agpg_EC NA MNXM4434 acyldolichol (C5H8)nC21H35O2R 0 chebi:16030 MNXM4437 aldehydo-D-glucose 6-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1 [H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O chebi:57584 VFRROHXSMXFLSN-SLPGGIOYSA-L MNXM4438 Aldoifosfamide C7H15Cl2N2O3P 0 277.085 InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13,11-5-3-9)14-7-1-6-12/h6H,1-5,7H2,(H2,10,11,13) ClCCNP(=O)(NCCCl)OCCC=O chebi:80563 IPTJZZUYNOWWHM-UHFFFAOYSA-N MNXM4439 aldoxime CH2NOR 0 [H]C([*])=NO chebi:22307 MNXM4441 all-trans-13,14-dihydroretinol C20H32O 0 288.4675 InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+ CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C chebi:52075 OVBOQVAIYMSUDT-HRYGCDPOSA-N MNXM4443 alpha-amyrin C30H50O 0 426.7174 InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1 [H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C chebi:10213 FSLPMRQHCOLESF-SFMCKYFRSA-N MNXM4444 alpha-cyclopiazonate C20H19N2O3 -1 335.377 InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/p-1/b14-9-/t12-,16+,17+/m1/s1 [H][C@@]12Cc3cccc4[nH]cc(c34)[C@]1([H])[C@]1([H])N(C(=O)\C(=C(\C)[O-])C1=O)C2(C)C chebi:58256 CNZIQHGDUXRUJS-PTNHGACKSA-M MNXM4445 alpha-D-galacturonate C6H9O7 -1 193.132 InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6-/m0/s1 O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O chebi:58658 AEMOLEFTQBMNLQ-BKBMJHBISA-M MNXM4446 Type A glycolipid C59H102N3O32R 0 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O chebi:9788 MNXM4447 alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer C57H99N2O32R 0 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O chebi:28287 MNXM4450 alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucose C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16+,17+,18+/m1/s1 OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:50389 FBJQEBRMDXPWNX-QHOUIDNNSA-N MNXM4456 alpha-D-mannosyl-beta-D-mannosyl-diacylchitobiosyldiphosphodolichol C43H74N2O27P2 -2 1112 NA seed:cpd15250 MNXM4458 alpha-D-xylose 1-phosphate C5H9O8P -2 228.095 InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3+,4-,5-/m1/s1 O[C@@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O chebi:57559 ILXHFXFPPZGENN-KKQCNMDGSA-L MNXM4459 alpha-L-galactose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1 OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O chebi:42905 WQZGKKKJIJFFOK-SXUWKVJYSA-N MNXM4461 alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine C25H41N2O19 -1 673.5956 InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/p-1/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:60040 RPSBVJXBTXEJJG-LURNZOHQSA-M MNXM4462 N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl group C28H43N2O21R -2 [H][C@](O)(CO)[C@]([H])(O)[C@]1([H])O[C@](C[C@H](O)[C@H]1NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O[C@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](-*)O[C@H](CO)[C@@H]1O)C([O-])=O)C([O-])=O chebi:136399 MNXM4463 (1S,5S)-alpha-pinene C10H16 0 136.234 InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1 CC1=CC[C@H]2C[C@@H]1C2(C)C chebi:28660 GRWFGVWFFZKLTI-IUCAKERBSA-N MNXM4465 amaranthin C30H32N2O19 -2 724.5782 InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47)/p-2/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1 OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4\C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O chebi:2621 ATSKDYKYMQVTGH-POBNKHOBSA-L MNXM4466 Aminated-Amine-Donors NA seed:cpd22368 MNXM4470 anisole C7H8O 0 108.1378 InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 COc1ccccc1 chebi:16579 RDOXTESZEPMUJZ-UHFFFAOYSA-N MNXM4471 Aliphatic oxo acid C3H2O3R -1 [O-]C(=O)C(=O)C[*] chebi:80996 MNXM4473 aspulvinone E(1-) C17H11O5 -1 295.2668 InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9- Oc1ccc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)cc2)cc1 chebi:58240 BNNVVTQUWNGKPH-ZROIWOOFSA-M MNXM4474 aspulvinone H(1-) C27H27O5 -1 431.5008 InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/p-1/b24-14- CC(C)=CCc1cc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)c(CC=C(C)C)c2)ccc1O chebi:58013 LFDYHAWYVIBCDT-OYKKKHCWSA-M MNXM4475 astaxanthin C40H52O4 0 596.8385 InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C chebi:40968 MQZIGYBFDRPAKN-UWFIBFSHSA-N MNXM4476 atropine C17H24NO3 1 290.3768 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16? C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 chebi:57858 RKUNBYITZUJHSG-SPUOUPEWSA-O MNXM4477 Benzo[a]pyrene-7,8-diol C20H14O2 0 286.324 InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H OC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O chebi:34562 YDXRLMMGARHIIC-UHFFFAOYSA-N MNXM4478 benzoylagmatinium C12H19N4O 1 235.3049 InChI=1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)/p+1 NC(=[NH2+])NCCCCNC(=O)c1ccccc1 chebi:57708 ZRBMNUPECIGKKJ-UHFFFAOYSA-O MNXM4480 benzyl cetraxate(1+) C24H30NO4 1 396.4988 InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1/t19-,21- [NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1 chebi:57790 LPWHBGUXJFSETQ-XUTJKUGGSA-O MNXM4481 bergapten C12H8O4 0 216.1895 InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 COc1c2ccoc2cc2oc(=O)ccc12 chebi:18293 BGEBZHIAGXMEMV-UHFFFAOYSA-N MNXM4482 beta-aminopropionitrile C3H7N2 1 71.1005 InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2/p+1 [NH3+]CCC#N chebi:27413 AGSPXMVUFBBBMO-UHFFFAOYSA-O MNXM4484 beta-D-gentiobiosyl crocetin C32H43O14 -1 651.676 InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/p-1/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1 C\C(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O chebi:62770 VULLCGFNYWDRHL-YJOFKXFJSA-M MNXM4485 Man-beta1->4GlcNAc-beta1->4GlcNAc-PP-Dol C47H80N2O22P2 -2 1087.0869 InChI=1S/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/p-2/b27-15+,28-17+,29-19-/t30?,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+/m1/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CCC([H])(C)CCOP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])[NH+]=C(C)[O-])[C@]([H])(O)[C@@]1([H])[NH+]=C(C)[O-])=C(\C)CCC=C(C)C seed:cpd12789 CMBCFQGXXHOGEH-GRUWKLFASA-L MNXM4486 4-amino-4-deoxy-beta-L-arabinopyranosyl-lipid A C17H30N3O18P2R4 -1 [NH3+][C@H]1CO[C@H](OP([O-])(=O)O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]3O)[C@H](N[*])[C@H]2O[*])[C@H](O)[C@H]1O chebi:58714 MNXM4487 beta-L-aspartylhydroxamate C4H8N2O4 0 148.1173 InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 [NH3+][C@@H](CC(=O)NO)C([O-])=O chebi:58902 ZBYVTTSIVDYQSO-REOHCLBHSA-N MNXM4488 beta-tocopherol C28H48O2 0 416.6795 InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1 chebi:47771 WGVKWNUPNGFDFJ-DQCZWYHMSA-N MNXM4489 biotin amide C10H17N3O2S 0 243.326 InChI=1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/t6-,7-,9-/m0/s1 [H][C@]12CS[C@@H](CCCCC(N)=O)[C@@]1([H])NC(=O)N2 chebi:16615 XFLVBMBRLSCJAI-ZKWXMUAHSA-N MNXM4490 bis(2-ethylhexyl) phthalate C24H38O4 0 390.5561 InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC chebi:17747 BJQHLKABXJIVAM-UHFFFAOYSA-N MNXM4491 bis(beta-D-glucosyl) crocetin C32H44O14 0 652.6834 InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31+,32+/m1/s1 C\C(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:62768 QBZWPZHDUZGTLS-IIDMIUPYSA-N MNXM4492 blasticidin S C17H27N8O5 1 423.4463 InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/p+1/t9-,10-,13+,14-/m0/s1 [H][C@]1(O[C@@]([H])([C@@H](NC(=O)C[C@@H]([NH3+])CCN(C)C(N)=[NH2+])C=C1)C([O-])=O)n1ccc(N)nc1=O chebi:57289 CXNPLSGKWMLZPZ-ZNIXKSQXSA-O MNXM4493 Bromobenzene-2,3-oxide C6H5BrO 0 173.007 InChI=1S/C6H5BrO/c7-4-2-1-3-5-6(4)8-5/h1-3,5-6H BrC1=CC=CC2OC12 chebi:34587 RLBVUCNBWFGERE-UHFFFAOYSA-N MNXM4494 Bromobenzene-3,4-oxide C6H5BrO 0 173.007 InChI=1S/C6H5BrO/c7-4-1-2-5-6(3-4)8-5/h1-3,5-6H BrC1=CC2OC2C=C1 chebi:34589 FVTNDWDQRAAPCD-UHFFFAOYSA-N MNXM4495 (2E)-2-butenoate C4H5O2 -1 85.0818 InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2+ [H]\C(C)=C/C([O-])=O chebi:35899 LDHQCZJRKDOVOX-NSCUHMNNSA-M MNXM4497 butein C15H11O5 -1 271.2454 InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/p-1/b5-1+ Oc1ccc(C(=O)\C=C\c2ccc(O)c(O)c2)c([O-])c1 chebi:3237 AYMYWHCQALZEGT-ORCRQEGFSA-M MNXM4498 (E)-caffeyl aldehyde C9H8O3 0 164.158 InChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-6,11-12H/b2-1+ [H]C(=O)\C=C\c1ccc(O)c(O)c1 chebi:28323 AXMVYSVVTMKQSL-OWOJBTEDSA-N MNXM4499 trans-5-O-caffeoyl-shikimate C16H15O8 -1 335.286 InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/p-1/b4-2+/t12-,13-,15-/m1/s1 O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O chebi:91005 QMPHZIPNNJOWQI-GDDAOPKQSA-M MNXM4500 calcitetrol C27H44O4 0 432.6359 InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@@H](O)C(C)(C)O chebi:47799 WFZKUWGUJVKMHC-UKBUZQLGSA-N MNXM4501 tetrahexadec-9-enoyl cardiolipin C73H132O17P2 -2 1343.7676 InChI=1S/C73H134O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)83-63-68(89-72(77)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-32,67-69,74H,5-24,33-66H2,1-4H3,(H,79,80)(H,81,82)/p-2/t67?,68-,69-/m1/s1 CCCCCCC=CCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC chebi:104873 UYSHBKYVDAZLKJ-GMUISZSCSA-L MNXM4503 tetraoctadec-11-enoyl cardiolipin C81H148O17P2 -2 1455.9802 InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-32,75-77,82H,5-24,33-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/t75?,76-,77-/m1/s1 CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC chebi:105685 HSSSADMXQPKIEB-GXYAQEMJSA-L MNXM4504 casbene C20H32 0 272.4681 InChI=1S/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+ C\C1=C/CC\C(C)=C\C2C(CC\C(C)=C\CC1)C2(C)C chebi:17695 ZJMVJDFTNPZVMB-QOCMWZQCSA-N MNXM4505 Cd(2+) Cd 2 112.41 InChI=1S/Cd/q+2 [Cd++] chebi:48775 WLZRMCYVCSSEQC-UHFFFAOYSA-N MNXM4506 cdp diacylglycerol (C19:0, C19:0) C50H91N3O15P2 -2 1035 NA seed:cpd15936 MNXM4507 CDP-1,2-didodecanoylglycerol C36H63N3O15P2 -2 839 NA seed:cpd15417 MNXM4508 1,2-dihexadec-9-enoyl-sn-glycero-3-cytidine 5'-diphosphate C44H75N3O15P2 -2 948.026 InChI=1S/C44H77N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h13-16,31-32,36-37,41-43,50-51H,3-12,17-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/p-2/t36-,37-,41-,42-,43-/m1/s1 CCCCCCC=CCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCCC=CCCCCCC chebi:104012 LBKBJHVQQNUXGQ-BQUKFSKHSA-L MNXM4509 1,2-dioctadec-11-enoyl-sn-glycero-3-cytidine 5'-diphosphate C48H83N3O15P2 -2 1004.1323 InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h13-16,35-36,40-41,45-47,54-55H,3-12,17-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-2/t40-,41-,45-,46-,47-/m1/s1 CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCCCCC=CCCCCCC chebi:104362 KISJWPWNABZPGN-IGIWICMZSA-L MNXM4511 1,2-ditetradec-7-enoyl-sn-glycero-3-cytidine 5'-diphosphate C40H67N3O15P2 -2 891.9197 InChI=1S/C40H69N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h13-16,27-28,32-33,37-39,46-47H,3-12,17-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/p-2/t32-,33-,37-,38-,39-/m1/s1 CCCCCCC=CCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCC=CCCCCCC chebi:103990 VDJIEKQUDMPHPA-WNAWUNHNSA-L MNXM4512 1,2-ditetradecanoyl-sn-glycero-3-cytidine 5'-diphosphate C40H71N3O15P2 -2 895.9515 InChI=1S/C40H73N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h27-28,32-33,37-39,46-47H,3-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/p-2/t32-,33-,37-,38-,39-/m1/s1 CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCCCCCCCC chebi:103211 ICFWXMWHAMIZGF-WNAWUNHNSA-L MNXM4514 CDP-4-dehydro-3,6-dideoxy-D-glucose C15H21N3O14P2 -2 529.2876 InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,8-,9-,11-,12-,13-,14?/m1/s1 C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O chebi:58283 DATWFRMXXZBEPM-DJVIQRSOSA-L MNXM4515 CDP-alpha-D-abequose C15H23N3O14P2 -2 531.3034 InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7-,8-,9-,11-,12-,13-,14-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O chebi:70784 JHEDABDMLBOYRG-YGBYUOMUSA-L MNXM4517 cetraxate zwitterion C17H23NO4 0 305.3688 InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14- [NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC([O-])=O)cc1 chebi:58112 FHRSHSOEWXUORL-HDJSIYSDSA-N MNXM4518 chelirubine C21H16NO5 1 362.3549 InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1 COc1cc2OCOc2c2c[n+](C)c3c4cc5OCOc5cc4ccc3c12 chebi:17031 RNSBFHHWMMKJAM-UHFFFAOYSA-N MNXM4519 chloramphenicol C11H12Cl2N2O5 0 323.129 InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O chebi:17698 WIIZWVCIJKGZOK-RKDXNWHRSA-N MNXM4520 chloramphenicol 3-acetate C13H14Cl2N2O6 0 365.166 InChI=1S/C13H14Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)/t10-,11-/m1/s1 CC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O chebi:16730 VVOIFRARHIZCJD-GHMZBOCLSA-N MNXM4521 chlordecone C10Cl10O 0 490.636 InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20 ClC12C(=O)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C4(Cl)C1(Cl)Cl chebi:16548 LHHGDZSESBACKH-UHFFFAOYSA-N MNXM4522 chlordecone alcohol C10H2Cl10O 0 492.652 InChI=1S/C10H2Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/h1,21H [H]C1(O)C2(Cl)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C41Cl chebi:17184 MBEIHNKADVMCJM-UHFFFAOYSA-N MNXM4523 chlorobenzene C6H5Cl 0 112.557 InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H Clc1ccccc1 chebi:28097 MVPPADPHJFYWMZ-UHFFFAOYSA-N MNXM4524 chlorohydroquinone C6H5ClO2 0 144.556 InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H Oc1ccc(O)c(Cl)c1 chebi:27675 AJPXTSMULZANCB-UHFFFAOYSA-N MNXM4525 cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene C12H10O2S 0 218.272 InChI=1S/C12H10O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,8,12-14H/t8-,12-/m0/s1 O[C@H]1C=Cc2sc3ccccc3c2[C@H]1O chebi:16941 OOOXLVUNFHBSNL-UFBFGSQYSA-N MNXM4526 cis-3-phenylcyclohexa-3,5-diene-1,2-diol chebi:15599 MNXM4527 cis-stilbene oxide C14H12O 0 196.2445 InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+ O1[C@@H]([C@@H]1c1ccccc1)c1ccccc1 chebi:50004 ARCJQKUWGAZPFX-OKILXGFUSA-N MNXM4528 Citronellate C10H17O2 -1 169.2413 InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1 CC(CCC=C(C)C)CC([O-])=O chebi:80507 GJWSUKYXUMVMGX-UHFFFAOYSA-M MNXM4529 Clpndcoa C43H64N7O17P3S -4 NA bigg:clpndcoa NA MNXM4530 copal-8-ol diphosphate C20H35O8P2 -3 465.4363 InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)21/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16-,17+,19-,20+/m0/s1 [H][C@@]12CC[C@@](C)(O)[C@H](CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C chebi:64283 ZDGVATANBJCRHY-NUKBDRAPSA-K MNXM4531 cortisol 21-acetate C23H32O6 0 404.4966 InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 [H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:17609 ALEXXDVDDISNDU-JZYPGELDSA-N MNXM4532 cortisol 21-sulfate(1-) C21H29O8S -1 441.516 InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/p-1/t14-,15-,16-,18+,19-,20-,21-/m0/s1 [H][C@@]12CC[C@](O)(C(=O)COS([O-])(=O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:57782 JOVLCJDINAUYJW-VWUMJDOOSA-M MNXM4533 corydaline C22H27NO4 0 369.4541 InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 [H][C@]12[C@@H](C)c3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(OC)cc21 chebi:14027 VRSRXLJTYQVOHC-YEJXKQKISA-N MNXM4534 (E)-4-coumaraldehyde C9H8O2 0 148.1586 InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+ [H]C(=O)\C=C\c1ccc(O)cc1 chebi:28353 CJXMVKYNVIGQBS-OWOJBTEDSA-N MNXM4535 crocetin dialdehyde C20H24O2 0 296.4034 InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+ [H]C(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C([H])=O chebi:53166 YHCIKUXPWFLCFN-QHUUTLAPSA-N MNXM4536 cubebol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1 [H][C@]12[C@@H](CC[C@@H](C)[C@]11CC[C@](C)(O)[C@]21[H])C(C)C chebi:63446 KONGRWVLXLWGDV-BYGOPZEFSA-N MNXM4537 cucurbitacin chebi:16219 MNXM4538 cyanamide CH2N2 0 42.04 InChI=1S/CH2N2/c2-1-3/h2H2 NC#N chebi:16698 XZMCDFZZKTWFGF-UHFFFAOYSA-N MNXM4539 cycasin C8H16N2O7 0 252.2218 InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9+/t4-,5-,6+,7-,8-/m1/s1 C\[N+]([O-])=N/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:17074 YHLRMABUJXBLCK-IRCVIWNGSA-N MNXM4540 cyclo-Dopa 5-O-glucoside C15H18NO9 -1 356.3053 InChI=1S/C15H19NO9/c17-4-10-11(19)12(20)13(21)15(25-10)24-9-2-5-1-7(14(22)23)16-6(5)3-8(9)18/h2-3,7,10-13,15-21H,1,4H2,(H,22,23)/p-1/t7-,10+,11+,12-,13+,15+/m0/s1 OC[C@H]1O[C@@H](Oc2cc3C[C@H](Nc3cc2O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:81316 PXMFPPFHRQZIHO-OLCQZNMOSA-M MNXM4541 cyclohex-2-enone C6H8O 0 96.1271 InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2 O=C1CCCC=C1 chebi:15977 FWFSEYBSWVRWGL-UHFFFAOYSA-N MNXM4542 cyclohexylsulfamate C6H12NO3S -1 178.23 InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/p-1 [O-]S(=O)(=O)NC1CCCCC1 chebi:57592 HCAJEUSONLESMK-UHFFFAOYSA-M MNXM4543 D-2-aminohexano-6-lactam C6H13N2O 1 129.1797 InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/p+1/t5-/m1/s1 [NH3+][C@@H]1CCCCNC1=O chebi:58609 BOWUOGIPSRVRSJ-RXMQYKEDSA-O MNXM4544 D-4-hydroxyphenylglycine zwitterion C8H9NO3 0 167.162 InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1 [NH3+][C@@H](C([O-])=O)c1ccc(O)cc1 chebi:57475 LJCWONGJFPCTTL-SSDOTTSWSA-N MNXM4545 D-allose 6-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5-,6+/m0/s1 [H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O chebi:58328 VFRROHXSMXFLSN-BGPJRJDNSA-L MNXM4546 D-allulose 6-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5+,6-/m1/s1 OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O chebi:61519 GSXOAOHZAIYLCY-NGJCXOISSA-L MNXM4547 D-erythritol 4-phosphate C4H9O7P -2 200.0849 InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1 OC[C@H](O)[C@H](O)COP([O-])([O-])=O chebi:57508 QRDCEYBRRFPBMZ-IUYQGCFVSA-L MNXM4548 D-galacto-hexodialdose C6H10O6 0 178.14 InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1-6,9-12H/t3-,4+,5+,6- O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C=O chebi:16222 VYPPEYAOCURAAE-GUCUJZIJSA-N MNXM4549 D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl group C18H31O15R 0 OC[C@H]1OC(O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](-*)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O chebi:17227 MNXM4550 D-galactosyl-(1->4)-beta-D-glucosyl group C12H21O10R 0 OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)[C@H](-*)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O chebi:18018 MNXM4551 D-glycero-alpha-D-manno-heptose 7-phosphate C7H13O10P -2 288.147 InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1 [H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O chebi:60203 SDADNVAZGVDAIM-QTNLNCNHSA-L MNXM4553 D-hamamelose 2'-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-4(9)5(10)6(11,2-8)3-15-16(12,13)14/h2,4-5,7,9-11H,1,3H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1 [H]C(=O)[C@@](O)(COP([O-])([O-])=O)[C@H](O)[C@H](O)CO chebi:57828 RIOZVCDMYGAYCJ-HSUXUTPPSA-L MNXM4555 D-mannosyl undecaprenyl phosphate C61H100O9P -1 1008.4156 InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60+,61?/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O chebi:58602 IGWCSVFNNDSUBK-HYSPDNIISA-M MNXM4556 D-ribonate C5H9O6 -1 165.1219 InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4-/m1/s1 OC[C@@H](O)[C@@H](O)[C@@H](O)C([O-])=O chebi:17773 QXKAIJAYHKCRRA-BXXZVTAOSA-M MNXM4557 D-tagatofuranose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 OC[C@H]1OC(O)(CO)[C@@H](O)[C@H]1O chebi:49088 RFSUNEUAIZKAJO-OEXCPVAWSA-N MNXM4559 D-xylono-1,4-lactone C5H8O5 0 148.114 InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1 OC[C@H]1OC(=O)[C@H](O)[C@H]1O chebi:16392 CUOKHACJLGPRHD-FLRLBIABSA-N MNXM4560 dammarenediol-II C30H52O2 0 444.7327 InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1 [H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C chebi:62416 NLHQJXWYMZLQJY-TXNIMPHESA-N MNXM4561 daphnin C15H16O9 0 340.2821 InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1 OC[C@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:17989 HOIXTKAYCMNVMY-PVOAASPHSA-N MNXM4563 deaminohydroxyblasticidin S C17H26N7O6 1 424.4311 InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/p+1/t9?,10-,13+,14-/m0/s1 CN(CCC([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)n1ccc(=O)[nH]c1=O)C(N)=[NH2+] chebi:57697 REIIQZAQCCFGIJ-LBLJTAPMSA-O MNXM4564 delta-guaiene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1 [H][C@@]12C[C@@H](CCC(C)=C1CC[C@@H]2C)C(C)=C chebi:63447 YHAJBLWYOIUHHM-GUTXKFCHSA-N MNXM4565 demethylsulochrin C16H12O7 -2 316.2634 InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-2 COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1[O-] chebi:77886 XMNMFMYKFRXRFH-UHFFFAOYSA-L MNXM4566 deoxylimonoate C26H31O8 -1 471.5201 InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/p-1/t16-,18-,19-,23-,25+,26+/m0/s1 [H][C@]12CC(=O)OC[C@]1([C@@]([H])(CC([O-])=O)C(C)(C)O2)[C@@]1([H])CC[C@]2(C)C(CC(=O)O[C@@]2([H])c2ccoc2)=C1C chebi:58024 NLNLACOJSWLNHE-DYNITIQCSA-M MNXM4567 deoxylimononate D-ring-lactone(2-) C26H32O9 -2 488.528 InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2/t16-,18-,19-,23-,25+,26+/m0/s1 [H][C@@]1(CC([O-])=O)OC(C)(C)[C@]([H])(CC([O-])=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1 chebi:57516 BQKCYOXFBVKBDA-DYNITIQCSA-L MNXM4568 dibenzo[1,4]dioxine-2,3-dione C12H6O4 0 214.1736 InChI=1S/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H O=c1cc2oc3ccccc3oc2cc1=O chebi:17036 OEZWQQMRIGCJRU-UHFFFAOYSA-N MNXM4569 O,O-diethyl hydrogen thiophosphate C4H10O3PS -1 169.16 InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)/p-1 CCOP([O-])(=S)OCC chebi:28006 PKUWKAXTAVNIJR-UHFFFAOYSA-M MNXM4570 digallate C14H9O9 -1 321.2164 InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1 Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C([O-])=O chebi:17866 COVFEVWNJUOYRL-UHFFFAOYSA-M MNXM4571 (R)-dihomocitrate C8H9O7 -3 217.1545 InChI=1S/C8H12O7/c9-5(10)2-1-3-8(15,7(13)14)4-6(11)12/h15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)/p-3/t8-/m1/s1 O[C@](CCCC([O-])=O)(CC([O-])=O)C([O-])=O chebi:72697 LOUWLTSPEXZLSA-MRVPVSSYSA-K MNXM4572 dihydrocarveol C10H18O 0 154.2493 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3 CC1CCC(CC1O)C(C)=C chebi:50215 KRCZYMFUWVJCLI-UHFFFAOYSA-N MNXM4573 dihydrostreptomycin 3'alpha,6-bisphosphate(1-) C21H42N7O18P2 -1 742.5424 InChI=1S/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/p-1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)COP([O-])([O-])=O chebi:58259 ZDDYYKRGKUKSLN-TWBNDLJKSA-M MNXM4574 diisopropyl fluorophosphate C6H14FO3P 0 184.1457 InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3 CC(C)OP(F)(=O)OC(C)C chebi:17941 MUCZHBLJLSDCSD-UHFFFAOYSA-N MNXM4575 diisopropyl phosphate C6H14O4P -1 181.1473 InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/p-1 CC(C)OP([O-])(=O)OC(C)C chebi:57896 WZPMZMCZAGFKOC-UHFFFAOYSA-M MNXM4576 dinoflagellate luciferin C33H39N4O6 -1 587.6865 InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-1/b30-21-/t15-,20-,25?,29-/m0/s1 [H][C@@]1([NH2+]\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O chebi:61796 QUHVVVWAQMRCSJ-IXXPHHLHSA-M MNXM4577 3-OH-2-oxindole-3-acetate C10H8NO4 -1 206.1754 InChI=1S/C10H9NO4/c12-8(13)5-10(15)6-3-1-2-4-7(6)11-9(10)14/h1-4,15H,5H2,(H,11,14)(H,12,13)/p-1 OC1(CC([O-])=O)C([O-])=[NH+]c2ccccc12 seed:cpd26870 MHLHEINWUCSPTL-UHFFFAOYSA-M MNXM4578 discadenine zwitterion C14H20N6O2 0 304.3476 InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/t10-/m0/s1 CC(C)=CCNc1ncn(CC[C@H]([NH3+])C([O-])=O)c2ncnc12 chebi:57585 KGVAAXZLUAKZEO-JTQLQIEISA-N MNXM4579 dTDP-4-O-demethyl-beta-L-noviose C17H26N2O15P2 -2 560.3414 InChI=1S/C17H28N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-13,15,20-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-2/t8-,9+,10+,11-,12+,13+,15+/m0/s1 Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O chebi:74153 DVDRTBMEUQUIJJ-FNTRQBMGSA-L MNXM4580 ecdysone palmitate C43H74O7 0 703.0435 InChI=1S/C43H74O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(47)50-38-28-34-36(45)27-33-32(41(34,5)29-37(38)46)21-25-42(6)31(22-26-43(33,42)49)30(2)35(44)23-24-40(3,4)48/h27,30-32,34-35,37-38,44,46,48-49H,7-26,28-29H2,1-6H3/t30-,31+,32?,34-,35+,37-,38+,41+,42+,43+/m0/s1 [H][C@@]12C[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)[C@H](CC[C@@]3(O)C1=CC2=O)[C@H](C)[C@H](O)CCC(C)(C)O chebi:17551 GLFFUXFTPFZULM-AQHFZAGCSA-N MNXM4581 elongating pre-rRNA transcript NA NA NA reactome:74985 NA MNXM4582 ent-sandaracopimara-8(14),15-diene C20H32 0 272.4681 InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m1/s1 [H][C@@]12CC[C@@](C)(C=C)C=C1CC[C@]1([H])C(C)(C)CCC[C@@]21C chebi:50061 XDSYKASBVOZOAG-LFGUQSLTSA-N MNXM4583 ethyl (R)-3-hydroxyhexanoate C8H16O3 0 160.2108 InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m1/s1 CCC[C@@H](O)CC(=O)OCC chebi:16641 LYRIITRHDCNUHV-SSDOTTSWSA-N MNXM4584 ethyl (S)-3-hydroxyhexanoate C8H16O3 0 160.2108 InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1 CCC[C@H](O)CC(=O)OCC chebi:16036 LYRIITRHDCNUHV-ZETCQYMHSA-N MNXM4585 (2E,6E)-farnesyl triphosphate C15H25O10P3 -4 458.2765 InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/p-4/b14-9+,15-11+ CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O chebi:61563 QIOOKVHMPPJVHS-YFVJMOTDSA-J MNXM4586 fa4 C15H29O2 -1 241 NA seed:cpd11438 MNXM4587 fa12 C17H33O2 -1 269 NA seed:cpd11433 MNXM4589 formyl phosphate(2-) CHO5P -2 123.9905 InChI=1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/p-2 [H]C(=O)OP([O-])([O-])=O chebi:24090 TVISEJUYYBUVNV-UHFFFAOYSA-L MNXM4592 gamma-amino-beta-hydroxybutyric acid zwitterion C4H9NO3 0 119.1192 InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8) [NH3+]CC(O)CC([O-])=O chebi:57630 YQGDEPYYFWUPGO-UHFFFAOYSA-N MNXM4593 gamma-humulene C15H24 0 204.3511 InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10+,13-7- [H]C1=CC(=C)CCC=C(C)CCCC1(C)C chebi:49290 FNXUOGPQAOCFKU-RYKBTYGJSA-N MNXM4594 gamma-L-glutamyl-D-alanine C8H13N2O5 -1 217.1998 InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5+/m1/s1 C[C@@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O chebi:57915 WQXXXVRAFAKQJM-UHNVWZDZSA-M MNXM4595 gentamycin C1a(5+) C19H44N5O7 5 454.5792 InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/p+5/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O chebi:58530 VEGXETMJINRLTH-BOZYPMBZSA-S MNXM4597 gibberellin A44 C20H25O5 -1 345.41 InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/p-1/t12-,13+,14+,17+,18+,19-,20-/m0/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@@]1([H])[C@@]22CCC[C@@]1(C)C(=O)OC2 chebi:58554 KSBJAONOPKRVRR-YTJHIPEWSA-M MNXM4598 Gbside hs C44H79N2O22RCO NA bigg:gbside_hs MNXM4600 glycochenodeoxycholate 7-sulfate C26H41NO8S -2 527.672 InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/p-2/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CCC(=O)NCC([O-])=O chebi:58877 GLYPHOJMMLQNJQ-GYPHWSFCSA-L MNXM4601 glycolipid chebi:33563 MNXM4602 glycolithocholate C26H42NO4 -1 432.6165 InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/p-1/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCC([O-])=O chebi:60008 XBSQTYHEGZTYJE-OETIFKLTSA-M MNXM4604 Glycoprotein N-acetyl-D-glucosaminyl-phospho-D-mannose C42H69N6O31P -2 1184.9937 InChI=1S/C42H71N6O31P/c1-11(53)44-15(37(43)67)5-21(57)48-38-22(45-12(2)54)28(61)34(17(7-50)71-38)76-39-24(47-14(4)56)29(62)35(18(8-51)73-39)77-42-33(66)31(64)36(19(9-52)74-42)78-41-32(65)30(63)26(59)20(75-41)10-70-80(68,69)79-40-23(46-13(3)55)27(60)25(58)16(6-49)72-40/h15-20,22-36,38-42,49-52,58-66H,5-10H2,1-4H3,(H2,43,67)(H,44,53)(H,45,54)(H,46,55)(H,47,56)(H,48,57)(H,68,69)/p-2/t15-,16+,17+,18+,19+,20+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,38?,39-,40-,41-,42-/m0/s1 [H][C@@](CC([O-])=[NH+]C1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@]4([H])O[C@]([H])(COP([O-])(=O)O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])N=C(C)[O-])[C@@]([H])(O)[C@]([H])(O)[C@]4([H])O)[C@]([H])(O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])[NH+]=C(C)[O-])[C@]([H])(O)[C@@]1([H])[NH+]=C(C)[O-])([NH+]=C(C)[O-])C([O-])=[NH2+] seed:cpd02896 POASWCXPGBFHES-WIOCAIACSA-L MNXM4605 glycyrrhizin C42H59O16 -3 819.9099 InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)C([O-])=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O chebi:29807 LPLVUJXQOOQHMX-QWBHMCJMSA-K MNXM4606 guanidinoethyl methyl phosphate zwitterion C4H12N3O4P 0 197.1295 InChI=1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7) COP([O-])(=O)OCCNC(N)=[NH2+] chebi:58042 PTALSLHNZQRENZ-UHFFFAOYSA-N MNXM4609 harmaline C13H15N2O 1 215.2705 InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3/p+1 COc1ccc2c3CC[NH+]=C(C)c3[nH]c2c1 chebi:28172 RERZNCLIYCABFS-UHFFFAOYSA-O MNXM4611 hepta-methyl triacontanoic acid (C30:0, plus 7 methyl branches) C37H73O2 -1 549 NA seed:cpd15961 MNXM4612 hesperetin 7-O-beta-D-glucoside C22H24O11 0 464.4194 InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1 COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 chebi:59015 ADSYMQORONDIDD-ZJHVPRRPSA-N MNXM4613 hesperidin C28H34O15 0 610.5606 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 chebi:28775 QUQPHWDTPGMPEX-QJBIFVCTSA-N MNXM4614 Acetylhistone C9H15N3O3R2 0 NA seed:cpd11990 MNXM4615 hop-22(29)-ene C30H50 0 410.718 InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1 [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)=C chebi:4648 HHXYJYBYNZMZKX-PYQRSULMSA-N MNXM4616 hopan-22-ol C30H52O 0 428.7333 InChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1 [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)(C)O chebi:36484 PNJBOAVCVAVRGR-UDCAXGDQSA-N MNXM4617 hydantoin-5-propionate C6H7N2O4 -1 171.1313 InChI=1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)/p-1 [O-]C(=O)CCC1NC(=O)NC1=O chebi:133476 VWFWNXQAMGDPGG-UHFFFAOYSA-M MNXM4618 hyponitrous acid H2N2O2 0 62.0281 InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3) ON=NO chebi:14428 NFMHSPWHNQRFNR-UHFFFAOYSA-N MNXM4619 hypotaurocyamine zwitterion C3H9N3O2S 0 151.187 InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6) NC(=[NH2+])NCCS([O-])=O chebi:57679 KYRKWKDNGQIWHP-UHFFFAOYSA-N MNXM4620 indican C14H17NO6 0 295.2879 InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1 OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O chebi:16700 XVARCVCWNFACQC-RKQHYHRCSA-N MNXM4621 irinotecan C33H39N4O6 1 587.6854 InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/p+1/t33-/m0/s1 CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(CC3)[NH+]3CCCCC3)cc12 chebi:80630 UWKQSNNFCGGAFS-XIFFEERXSA-O MNXM4623 trans-isomethyleugenol C11H14O2 0 178.2277 InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+ COc1ccc(\C=C\C)cc1OC chebi:6877 NNWHUJCUHAELCL-SNAWJCMRSA-N MNXM4624 isoorientin(1-) C21H19O11 -1 447.3695 InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/p-1/t14-,17-,19+,20-,21+/m1/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1 chebi:58333 ODBRNZZJSYPIDI-VJXVFPJBSA-M MNXM4625 isoquinoline C9H7N 0 129.1586 InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H c1ccc2cnccc2c1 chebi:16092 AWJUIBRHMBBTKR-UHFFFAOYSA-N MNXM4626 isoscoparin-7-olate C22H21O11 -1 461.3961 InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/p-1/t15-,18-,20+,21-,22+/m1/s1 COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2o1 chebi:58407 KOMUHHCFAXYRPO-DGHBBABESA-M MNXM4627 isovitexin 2''-O-beta-D-glucoside(1-) C27H29O15 -1 593.5107 InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-1/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27?/m1/s1 OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3oc(cc(=O)c3c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:58124 RQTTXGQDIROLTQ-FLJXCGGLSA-M MNXM4628 kaempferide(1-) C16H11O6 -1 299.2555 InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3/p-1 COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1[O-] chebi:58925 SQFSKOYWJBQGKQ-UHFFFAOYSA-M MNXM4629 kanamycin B C18H42N5O10 5 488.5508 InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O chebi:58549 SKKLOUVUUNMCJE-FQSMHNGLSA-S MNXM4630 kievitone hydrate C20H22O7 0 374.3845 InChI=1S/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3 CC(C)(O)CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O chebi:17529 QISUKJAAXYVLMA-UHFFFAOYSA-N MNXM4631 2-alpha-D-glucosyl-D-glucose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=O chebi:33020 PZDOWFGHCNHPQD-OQPGPFOOSA-N MNXM4633 L-5-carboxylatomethylhydantoin(1-) C5H5N2O4 -1 157.1047 InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/p-1/t2-/m0/s1 [O-]C(=O)C[C@@H]1NC(=O)NC1=O chebi:57740 DQQLZADYSWBCOX-REOHCLBHSA-M MNXM4635 L-erythrulose 1-phosphate C4H7O7P -2 198.069 InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m0/s1 OC[C@H](O)C(=O)COP([O-])([O-])=O chebi:58002 TZCZUVPSFJZERP-VKHMYHEASA-L MNXM4636 L-fuconate C6H11O6 -1 179.1485 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m0/s1 C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O chebi:21291 NBFWIISVIFCMDK-RSJOWCBRSA-M MNXM4637 L-galactose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1 OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O chebi:37619 WQZGKKKJIJFFOK-DHVFOXMCSA-N MNXM4638 L-glucitol C6H14O6 0 182.1718 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1 OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO chebi:28789 FBPFZTCFMRRESA-FSIIMWSLSA-N MNXM4639 L-homocitrulline zwitterion C7H15N3O3 0 189.2123 InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 NC(=O)NCCCC[C@H]([NH3+])C([O-])=O chebi:58148 XIGSAGMEBXLVJJ-YFKPBYRVSA-N MNXM4640 L-lombricine C6H15N4O6P 0 270.1803 InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1 NC(=[NH2+])NCCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O chebi:57825 GSDBGCKBBJVPNC-BYPYZUCNSA-N MNXM4641 L-lyxopyranose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m0/s1 O[C@H]1COC(O)[C@H](O)[C@@H]1O chebi:62321 SRBFZHDQGSBBOR-AEQNFAKKSA-N MNXM4642 L-methionine (R)-S-oxide residue C5H9NO2SR2 0 C[S@@](=O)CC[C@H](N-*)C(-*)=O chebi:45764 MNXM4643 L-serine O-sulfate(1-) C3H6NO6S -1 184.148 InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 [NH3+][C@@H](COS([O-])(=O)=O)C([O-])=O chebi:57531 LFZGUGJDVUUGLK-REOHCLBHSA-M MNXM4644 Ser-Gly C5H10N2O4 0 162.1439 InChI=1S/C5H10N2O4/c6-3(2-8)5(11)7-1-4(9)10/h3,8H,1-2,6H2,(H,7,11)(H,9,10)/t3-/m0/s1 [NH3+][C@@H](CO)C(=O)NCC([O-])=O chebi:74814 WOUIMBGNEUWXQG-VKHMYHEASA-N MNXM4645 L-threo-3-phenylserine C9H11NO3 0 181.1885 InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1 [NH3+][C@@H]([C@@H](O)c1ccccc1)C([O-])=O chebi:57901 VHVGNTVUSQUXPS-YUMQZZPRSA-N MNXM4646 L-tryptophanamide(1+) C11H14N3O 1 204.2478 InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/p+1/t9-/m0/s1 NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12 chebi:57803 JLSKPBDKNIXMBS-VIFPVBQESA-O MNXM4647 L-tyrosine methyl ester C10H13NO3 0 195.2151 InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1 COC(=O)[C@@H](N)Cc1ccc(O)cc1 chebi:17215 MWZPENIJLUWBSY-VIFPVBQESA-N MNXM4648 L-tyrosine methyl ester 4-sulfate(1-) C10H12NO6S -1 274.271 InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/p-1/t9-/m0/s1 COC(=O)[C@@H](N)Cc1ccc(OS([O-])(=O)=O)cc1 chebi:58377 VBDFIILFQPTRLI-VIFPVBQESA-M MNXM4649 L-tyrosiniumyl-L-arginine(1+) C15H24N5O4 1 338.3816 InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/p+1/t11-,12-/m0/s1 NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O chebi:58184 JXNRXNCCROJZFB-RYUDHWBXSA-O MNXM4650 Latia luciferin C15H24O2 0 236.3499 InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+ [H]C(=O)O\C=C(/C)CCC1=C(C)CCCC1(C)C chebi:17269 MJURCEOLOMHLAX-ZRDIBKRKSA-N MNXM4651 ligands of SLC38A1 NA NA NA reactome:352105 NA MNXM4654 ligands of SLC6A15 NA NA NA reactome:352048 NA MNXM4655 lipid A (E. coli) C94H174N2O25P2 -4 1794.3355 InChI=1S/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/p-4/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1 CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP([O-])([O-])=O chebi:134257 GZQKNULLWNGMCW-PWQABINMSA-J MNXM4657 longifolene C15H24 0 204.3511 InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3 CC12CCCC(C)(C)C3C(CCC13)C2=C chebi:6530 PDSNLYSELAIEBU-UHFFFAOYSA-N MNXM4658 2,4-dihydroxypteridine C6H4N4O2 0 164.1216 InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) Oc1nc(O)c2nccnc2n1 chebi:16489 UYEUUXMDVNYCAM-UHFFFAOYSA-N MNXM4659 lumichrome C12H10N4O2 0 242.2334 InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C chebi:17781 ZJTJUVIJVLLGSP-UHFFFAOYSA-N MNXM4660 lutein C40H56O2 0 568.8714 InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1 C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C chebi:28838 KBPHJBAIARWVSC-RGZFRNHPSA-N MNXM4661 m-toluic acid C8H7O2 -1 135.1405 InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1 Cc1cccc(c1)C([O-])=O chebi:10589 GPSDUZXPYCFOSQ-UHFFFAOYSA-M MNXM4662 macarpine C22H18NO6 1 392.3809 InChI=1S/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1 COc1cc2c3c(OC)cc4OCOc4c3c[n+](C)c2c2cc3OCOc3cc12 chebi:17101 SBVRPBAVNZNLKX-UHFFFAOYSA-N MNXM4663 maleimide C4H3NO2 0 97.0721 InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7) O=C1NC(=O)C=C1 chebi:16072 PEEHTFAAVSWFBL-UHFFFAOYSA-N MNXM4666 xanthotoxin C12H8O4 0 216.1895 InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 COc1c2occc2cc2ccc(=O)oc12 chebi:18358 QXKHYNVANLEOEG-UHFFFAOYSA-N MNXM4667 juvenile hormone II C17H28O3 0 280.4024 InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1 CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C(=O)OC chebi:15581 CPVQJXZBSGXTGJ-TZDLBHCHSA-N MNXM4668 methyl sulfate(1-) CH3O4S -1 111.098 InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/p-1 COS([O-])(=O)=O chebi:58261 JZMJDSHXVKJFKW-UHFFFAOYSA-M MNXM4669 methylazoxymethanol C2H6N2O2 0 90.0812 InChI=1S/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3/b4-3- C\[N+]([O-])=N\CO chebi:29323 BJNBRIBHKLJMAG-ARJAWSKDSA-N MNXM4670 mono(2-ethylhexyl) phthalate(1-) C16H21O4 -1 277.3361 InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/p-1 CCCCC(CC)COC(=O)c1ccccc1C([O-])=O chebi:58071 DJDSLBVSSOQSLW-UHFFFAOYSA-M MNXM4671 a monocarboxylic acid amide CH2NOR 0 NC([*])=O chebi:83628 MNXM4674 Myxol C40H56O3 0 584.8708 InChI=1S/C40H56O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-37-35(6)28-36(41)29-39(37,7)8/h11-27,36,38,41-43H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,30-16+,31-17+,32-20+,33-22+,34-23+/t36-,38+/m1/s1 C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C chebi:80177 JJPMVSRTRMLHST-XDLIQHAKSA-N MNXM4675 N'-phosphonatoguanidinoethyl methyl phosphate(2-) C4H11N3O7P2 -2 275.0947 InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-2 COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O chebi:58599 SKVVAASQKFJYKN-UHFFFAOYSA-L MNXM4676 N(1),N(12)-diacetylspermine C14H32N4O2 2 288.4284 InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+2 CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(C)=O chebi:58550 NPDTUDWGJMBVEP-UHFFFAOYSA-P MNXM4677 N(2')-acetylgentamicin C1a C21H45N5O8 4 495.6085 InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+4/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1 C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3NC(C)=O)[C@@H]2O)OC[C@]1(C)O chebi:58552 RLGSXXMFPPOROB-JOYMZIHVSA-R MNXM4678 N(2),N(5)-dibenzoyl-L-ornithinate C19H19N2O4 -1 339.3657 InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/p-1/t16-/m0/s1 [O-]C(=O)[C@H](CCCNC(=O)c1ccccc1)NC(=O)c1ccccc1 chebi:57722 NTRBNFOLBJWRAO-INIZCTEOSA-M MNXM4679 N(2)-(3-carboxylatopropionyl)-L-citrullinate C10H15N3O6 -2 273.2437 InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/p-2/t6-/m0/s1 NC(=O)NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O chebi:58862 ZSZFGMMEPZVGMH-LURJTMIESA-L MNXM4680 N(2)-(carboxylatoacetyl)-D-tryptophanate(2-) C14H12N2O5 -2 288.2566 InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-/m1/s1 [O-]C(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O chebi:57549 OVEAWSPZRGBTSS-LLVKDONJSA-L MNXM4681 N(3)-oxalyl-L-2,3-diaminopropanoate C5H7N2O5 -1 175.12 InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/p-1/t2-/m0/s1 [NH3+][C@@H](CNC(=O)C([O-])=O)C([O-])=O chebi:57758 NEEQFPMRODQIKX-REOHCLBHSA-M MNXM4682 N(4)-phosphonatoagmatine(1-) C5H14N4O3P -1 209.164 InChI=1S/C5H15N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h1-4H2,(H4,6,7,8)(H3,9,10,11,12)/p-1 NC(=[NH2+])NCCCCNP([O-])([O-])=O chebi:58119 UYYDRBKHPQBWOH-UHFFFAOYSA-M MNXM4683 N(6')-acetylkanamycin B C20H43N5O11 4 529.5801 InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+4/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1 CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O chebi:58390 JVNRAWAXQAGKBK-HLIGCJFYSA-R MNXM4684 N(6)-[(indole-3-yl)acetyl]-L-lysine C16H21N3O3 0 303.3562 InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/t13-/m0/s1 [NH3+][C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C([O-])=O chebi:58105 FKIGOUKDKBOZID-ZDUSSCGKSA-N MNXM4685 N(6)-methyl-L-lysinium(1+) C7H17N2O2 1 161.2215 InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m0/s1 C[NH2+]CCCC[C@H]([NH3+])C([O-])=O chebi:58202 PQNASZJZHFPQLE-LURJTMIESA-O MNXM4687 N,N-dihydroxy-L-dihomomethionine C7H14NO4S -1 208.256 InChI=1S/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)/p-1/t6-/m0/s1 CSCCCC[C@H](N(O)O)C([O-])=O chebi:134665 QUWOJKUKIVDGKY-LURJTMIESA-M MNXM4688 N,N-dihydroxy-L-hexahomomethionine C11H22NO4S -1 264.362 InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)/p-1/t10-/m0/s1 CSCCCCCCCC[C@H](N(O)O)C([O-])=O chebi:134673 HNSLELPGRITQOV-JTQLQIEISA-M MNXM4689 N,N-dihydroxy-L-pentahomomethionine C10H20NO4S -1 250.336 InChI=1S/C10H21NO4S/c1-16-8-6-4-2-3-5-7-9(10(12)13)11(14)15/h9,14-15H,2-8H2,1H3,(H,12,13)/p-1/t9-/m0/s1 CSCCCCCCC[C@H](N(O)O)C([O-])=O chebi:134671 RIBOHFDQFNREER-VIFPVBQESA-M MNXM4690 N,N-dihydroxy-L-tetrahomomethionine C9H18NO4S -1 236.309 InChI=1S/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)/p-1/t8-/m0/s1 CSCCCCCC[C@H](N(O)O)C([O-])=O chebi:134669 BMIHHOYYQXWVEG-QMMMGPOBSA-M MNXM4691 N,N-dihydroxy-L-trihomomethionine C8H16NO4S -1 222.282 InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/p-1/t7-/m0/s1 CSCCCCC[C@H](N(O)O)C([O-])=O chebi:134667 PBLLFERESQOVTJ-ZETCQYMHSA-M MNXM4692 N,N-dimethylformamide C3H7NO 0 73.0938 InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3 [H]C(=O)N(C)C chebi:17741 ZMXDDKWLCZADIW-UHFFFAOYSA-N MNXM4693 N-(3,4-dichlorophenyl)malonamate C9H6Cl2NO3 -1 247.055 InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1 [O-]C(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1 chebi:17318 JEFJREKVJYACNK-UHFFFAOYSA-M MNXM4694 N-(4-nitrophenyl)-3-oxovalidamine C13H16N2O6 0 296.2759 InChI=1S/C13H16N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-12,14,16-18H,5-6H2/t7-,10+,11-,12+/m1/s1 OC[C@H]1C[C@H](Nc2ccc(cc2)[N+]([O-])=O)[C@H](O)C(=O)[C@@H]1O chebi:15984 JYWZXKMMEIJNKK-IGCXTIMSSA-N MNXM4695 N-(beta-D-glucosyl)nicotinate C12H15NO7 0 285.25 InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/t7-,8-,9+,10-,11-/m1/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O chebi:49125 CRXJVFIHZPTDKA-KAMPLNKDSA-N MNXM4696 N-(carboxylatomethyl)-D-alanine C5H8NO4 -1 146.1219 InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C[C@@H]([NH2+]CC([O-])=O)C([O-])=O chebi:57773 XYUPSBLFPTWJLC-GSVOUGTGSA-M MNXM4697 N-[(E)-4-ammoniobutylidene]propane-1,3-diaminium C7H20N3 3 146.2522 InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+3/b10-6+ [NH3+]CCC\C=[NH+]\CCC[NH3+] chebi:58732 YAVLYBVKPXLZEQ-UXBLZVDNSA-Q MNXM4698 N-acetoxy-1,1'-biphenyl-4-amine C14H13NO2 0 227.2585 InChI=1S/C14H13NO2/c1-11(16)17-15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15H,1H3 CC(=O)ONc1ccc(cc1)-c1ccccc1 chebi:16395 NRUZSSFWZUVQMS-UHFFFAOYSA-N MNXM4699 N-acetyl-demethyl-L-phosphinothricin C6H10NO5P -2 207.1222 InChI=1S/C6H12NO5P/c1-4(8)7-5(6(9)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t5-/m0/s1 CC(=O)N[C@@H](CCP([O-])=O)C([O-])=O chebi:86401 VMEBCHDZEJWXIU-YFKPBYRVSA-L MNXM4700 N-acetyl-7-O-acetylneuraminate C13H20NO10 -1 350.2991 InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/t7-,8?,9+,10?,11+,13-/m0/s1 CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1C(OC(C)=O)C(O)CO)C([O-])=O chebi:28944 DUOKWMWKFGDUDQ-ZXQYLZRESA-M MNXM4701 N-acetyl-beta-alanine C5H8NO3 -1 130.1225 InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1 CC(=O)NCCC([O-])=O chebi:57857 LJLLAWRMBZNPMO-UHFFFAOYSA-M MNXM4702 N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-[N-acetyl-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosaminyl-R C30H50N3O20R 0 CC(=O)N[C@H]1C(-*)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O chebi:17581 MNXM4703 N-ACETYL-BETA-D-GLUCOSAMINYL-13-ETCETERA NA seed:cpd27555 MNXM4704 GLUCOSAMINYL-16-ETCETERA-GALACTOSAMINYL- NA seed:cpd27106 MNXM4705 N-acetyl-beta-D-glucosaminyl group C8H14NO5R 0 CC(=O)N[C@H]1[C@H](-*)O[C@H](CO)[C@@H](O)[C@@H]1O chebi:55471 MNXM4706 beta-D-GlcNA-(1->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(11)-ceramide C53H92N3O28R 0 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O chebi:16506 MNXM4707 N-acetyl-D-hexosamine 1-phosphate C8H14NO9P -2 299.1729 InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5?,6?,7?,8?/m1/s1 CC(=O)NC1C(O)C(O)[C@@H](CO)OC1OP([O-])([O-])=O chebi:58881 FZLJPEPAYPUMMR-BKJPEWSUSA-L MNXM4708 N-acetyl-D-mannosamine 6-phosphate(2-) C8H14NO9P -2 299.1729 InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/p-2/t5-,6-,7-,8-/m1/s1 [H][C@@](O)(COP([O-])([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O chebi:58557 QDSLHWJDSQGPEE-WCTZXXKLSA-L MNXM4709 N-acetyl-D-tryptophanate C13H13N2O3 -1 245.2545 InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m1/s1 CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O chebi:57877 DZTHIGRZJZPRDV-GFCCVEGCSA-M MNXM4710 N(alpha)-acetyl-L-histidine C8H10N3O3 -1 196.1838 InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1 CC(=O)N[C@@H](Cc1cnc[nH]1)C([O-])=O chebi:57772 KBOJOGQFRVVWBH-ZETCQYMHSA-M MNXM4711 N-acetyl-L-leucinate C8H14NO3 -1 172.2022 InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1 CC(C)C[C@H](NC(C)=O)C([O-])=O chebi:58270 WXNXCEHXYPACJF-ZETCQYMHSA-M MNXM4712 N-acetylimidazole C5H6N2O 0 110.1139 InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3 CC(=O)n1ccnc1 chebi:16984 VIHYIVKEECZGOU-UHFFFAOYSA-N MNXM4713 N-acetylisatin C10H7NO3 0 189.1675 InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3 CC(=O)N1C(=O)C(=O)c2ccccc12 chebi:16050 LPGDEHBASRKTDG-UHFFFAOYSA-N MNXM4714 an N-acyl-D-aspartate C5H4NO5R -2 [O-]C(=O)C[C@@H](NC([*])=O)C([O-])=O chebi:57512 MNXM4715 an N-acyl-D-glutamate C6H6NO5R -2 [O-]C(=O)CC[C@@H](NC([*])=O)C([O-])=O chebi:17503 MNXM4716 N-acylethanolamine C3H6NO2R 0 OCCNC([*])=O chebi:52640 MNXM4717 N-adenylyl-L-phenylalanine C19H21N6O8P -2 492.3803 InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/p-2/t11-,12+,14+,15+,18+/m0/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)N[C@@H](Cc2ccccc2)C([O-])=O)[C@@H](O)[C@H]1O chebi:58220 OXCQKAQOLIIWJO-URQYDQELSA-L MNXM4718 N-adenylylanthranilate C17H17N6O8P -2 464.3271 InChI=1S/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/p-2/t10-,12-,13-,16-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Nc2ccccc2C([O-])=O)[C@@H](O)[C@H]1O chebi:58156 VRPRDYILQKJWNN-XNIJJKJLSA-L MNXM4720 N-benzoyl-4-methoxyanthranilate C15H12NO4 -1 270.2606 InChI=1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)/p-1 COc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1 chebi:36564 NZSBJWOTLHVBNU-UHFFFAOYSA-M MNXM4721 N-benzoyl-D-arginine zwitterion C13H18N4O3 0 278.307 InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1 NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C([O-])=O chebi:57908 RSYYQCDERUOEFI-SNVBAGLBSA-N MNXM4722 N-benzoyl-D-argininium-4-nitroanilide(1+) C19H23N6O4 1 399.4232 InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/p+1/t16-/m1/s1 NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O chebi:57505 RKDYKIHMFYAPMZ-MRXNPFEDSA-O MNXM4723 N-benzoylanthranilate C14H10NO3 -1 240.2346 InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/p-1 [O-]C(=O)c1ccccc1NC(=O)c1ccccc1 chebi:17331 WXVLIIDDWFGYCV-UHFFFAOYSA-M MNXM4724 N-benzyloxycarbonyl-L-leucinate C14H18NO4 -1 264.2976 InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/p-1/t12-/m0/s1 CC(C)C[C@H](NC(=O)OCc1ccccc1)C([O-])=O chebi:58558 USPFMEKVPDBMCG-LBPRGKRZSA-M MNXM4725 N-benzyloxycarbonylglycine C10H10NO4 -1 208.1912 InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/p-1 [O-]C(=O)CNC(=O)OCc1ccccc1 chebi:368997 CJUMAFVKTCBCJK-UHFFFAOYSA-M MNXM4726 N-caffeoylputrescinium(1+) C13H19N2O3 1 251.301 InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/p+1/b6-4+ [NH3+]CCCCNC(=O)\C=C\c1ccc(O)c(O)c1 chebi:58138 KTZNZCYTXQYEHT-GQCTYLIASA-O MNXM4727 N-Desmethyltamoxifen C25H28NO 1 358.4954 InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/p+1/b25-24- CC\C(=C(/c1ccccc1)c1ccc(OCC[NH2+]C)cc1)c1ccccc1 chebi:80554 NYDCDZSEEAUOHN-IZHYLOQSSA-O MNXM4728 N-feruloylglycinate C12H12NO5 -1 250.2279 InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/p-1/b5-3+ COc1cc(\C=C\C(=O)NCC([O-])=O)ccc1O chebi:58236 CLGNQAIRBLDHIN-HWKANZROSA-M MNXM4729 trans-N-feruloyltyramine C18H19NO4 0 313.3478 InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ COc1cc(\C=C\C(=O)NCCc2ccc(O)cc2)ccc1O chebi:17818 NPNNKDMSXVRADT-WEVVVXLNSA-N MNXM4730 N-hydroxy-L-dihomomethionine C7H14NO3S -1 192.257 InChI=1S/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)/p-1/t6-/m0/s1 CSCCCC[C@H](NO)C([O-])=O chebi:134664 UCJWADAPVIQJLU-LURJTMIESA-M MNXM4731 N-hydroxy-L-hexahomomethionine C11H22NO3S -1 248.363 InChI=1S/C11H23NO3S/c1-16-9-7-5-3-2-4-6-8-10(12-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14)/p-1/t10-/m0/s1 CSCCCCCCCC[C@H](NO)C([O-])=O chebi:134672 YUVSLMOWLXLZEG-JTQLQIEISA-M MNXM4732 N-hydroxypentahomomethionine C10H20NO3S -1 234.336 InChI=1S/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)/p-1 CSCCCCCCCC(NO)C([O-])=O chebi:50763 DPWLWTOLQTUIJL-UHFFFAOYSA-M MNXM4733 N-hydroxy-L-tetrahomomethionine C9H18NO3S -1 220.31 InChI=1S/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)/p-1/t8-/m0/s1 CSCCCCCC[C@H](NO)C([O-])=O chebi:134668 CGCGAIDHWUSRHO-QMMMGPOBSA-M MNXM4734 N-hydroxy-L-trihomomethionine C8H16NO3S -1 206.283 InChI=1S/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)/p-1/t7-/m0/s1 CSCCCCC[C@H](NO)C([O-])=O chebi:134666 JCEAPZJPOHTKKJ-ZETCQYMHSA-M MNXM4735 N-malonylanthranilate C10H7NO5 -2 221.1674 InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)/p-2 [O-]C(=O)CC(=O)Nc1ccccc1C([O-])=O chebi:16872 ZDSSCYCDBASEJQ-UHFFFAOYSA-L MNXM4736 N-methylaniline C7H9N 0 107.1531 InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 CNc1ccccc1 chebi:15733 AFBPFSWMIHJQDM-UHFFFAOYSA-N MNXM4737 N-methylhexanamide C7H15NO 0 129.2001 InChI=1S/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9) CCCCCC(=O)NC chebi:15860 RSPBQSYWXAROOO-UHFFFAOYSA-N MNXM4738 N-methylphenylethanolamine C9H14NO 1 152.213 InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1 C[NH2+]CC(O)c1ccccc1 chebi:57946 ZCTYHONEGJTYQV-UHFFFAOYSA-O MNXM4740 nocardicin A C23H22N4O9 -2 498.4433 InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18-/t16-,17+,19-/m1/s1 [NH3+][C@H](CCOc1ccc(cc1)C(=N\[O-])\C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O chebi:77658 CTNZOGJNVIFEBA-UPSUJEDGSA-L MNXM4741 nocardicin E C19H15N3O7 -2 397.3394 InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-2/b21-15-/t14-,16+/m0/s1 Oc1ccc(cc1)[C@@H](N1C[C@H](NC(=O)C(=N/[O-])\c2ccc(O)cc2)C1=O)C([O-])=O chebi:77885 NMMOYDKOFASOBV-HKHZIIAMSA-L MNXM4742 nonane-4,6-dione C9H16O2 0 156.2221 InChI=1S/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3 CCCC(=O)CC(=O)CCC chebi:16111 ZDYWPVCQPUPOJV-UHFFFAOYSA-N MNXM4743 nuatigenin C27H42O4 0 430.62 InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2 chebi:15574 NELZMZLNTYWIPD-MLBSDYKWSA-N MNXM4744 nuatigenin 3-beta-D-glucopyranoside C33H52O9 0 592.7606 InChI=1S/C33H52O9/c1-17-25-23(41-33(17)12-11-30(2,16-35)42-33)14-22-20-6-5-18-13-19(7-9-31(18,3)21(20)8-10-32(22,25)4)39-29-28(38)27(37)26(36)24(15-34)40-29/h5,17,19-29,34-38H,6-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-/m0/s1 [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:15575 QJEQHVALLZCTGC-HPNIRRCESA-N MNXM4745 O-alkylglycerone C3H5O3R 0 OCC(=O)CO[*] chebi:17567 MNXM4746 O-beta-D-glucosyl-trans-zeatin C16H23N5O6 0 381.3837 InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1ncnc2[nH]cnc12 chebi:38266 UUPDCCPAOMDMPT-HNVSNYHQSA-N MNXM4747 O-beta-D-xylosylzeatin C15H21N5O5 0 351.3577 InChI=1S/C15H21N5O5/c1-8(4-24-15-12(23)11(22)9(21)5-25-15)2-3-16-13-10-14(18-6-17-10)20-7-19-13/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H2,16,17,18,19,20)/b8-2-/t9-,11+,12-,15-/m1/s1 C\C(CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)=C\CNc1ncnc2[nH]cnc12 chebi:17438 BTXBYCHDVZGXMF-IEDJDMPFSA-N MNXM4748 O-carbamoyl-L-serine C4H8N2O4 0 148.1173 InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1 NC(=O)OC[C@H]([NH3+])C([O-])=O chebi:57594 MYFVWSDZEBSNKM-REOHCLBHSA-N MNXM4749 O-demethylpuromycin C21H28N7O5 1 458.4904 InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/p+1/t13-,14+,15+,17+,21+/m0/s1 CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O chebi:58037 NVZJDPXVSWFFJJ-YXDKPKCJSA-O MNXM4750 orsellinate depside C16H13O7 -1 317.2708 InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)/p-1 Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1 chebi:57548 HEMSJKZDHNSSEW-UHFFFAOYSA-M MNXM4751 a [glycoprotein]-O-palmitoyl-L-serine C19H35NO3R2 0 CCCCCCCCCCCCCCCC(=O)OC[C@H](N*)C(*)=O metacyc:CPD-8583 MNXM4752 O-phosphonatooxy-D-serine(2-) C3H6NO6P -2 183.0577 InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m1/s1 [NH3+][C@H](COP([O-])([O-])=O)C([O-])=O chebi:58680 BZQFBWGGLXLEPQ-UWTATZPHSA-L MNXM4753 O-phosphoviomycin C25H45N13O13P 1 766.6773 InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/p+1/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1 [H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](COP([O-])([O-])=O)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\NC(N)=O chebi:60080 KFNFRHMHJQINPB-GHXCTMGLSA-O MNXM4754 octa-methyl tetracontatricosanoic acid (C34:0, 8 methyl-branched carbons) C42H83O2 -1 619 NA seed:cpd16003 MNXM4755 octadecanoyl-CoA 0 NA seed:cpd16825 MNXM4756 oleandomycin 2'-O-phosphate(1-) C35H61NO15P -1 766.8309 InChI=1S/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/p-1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,34-,35+/m0/s1 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OP([O-])([O-])=O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O chebi:57607 XGECXLDCKVMKRN-KPBLUZLMSA-M MNXM4758 oxaloacetate 4-methyl ester C5H5O5 -1 145.0907 InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)/p-1 COC(=O)CC(=O)C([O-])=O chebi:57927 MAIRDOOJJIGWBJ-UHFFFAOYSA-M MNXM4761 oxidized dinoflagellate luciferin C33H36N4O7 -2 600.6626 InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/p-2/b28-26+/t14-,19-,23?,27-/m0/s1 [H][C@@]1(N\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O chebi:61708 RHKAAOSSVJEZNU-LHYWXDRZSA-L MNXM4762 trans-1,2-dithiane-4,5-diol chebi:16912 MNXM4763 oxidized Latia luciferin C13H22O 0 194.3132 InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3 CC(=O)CCC1=C(C)CCCC1(C)C chebi:18015 QJJDNZGPQDGNDX-UHFFFAOYSA-N MNXM4764 p-cumate C10H11O2 -1 163.1937 InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/p-1 CC(C)c1ccc(cc1)C([O-])=O chebi:25822 CKMXAIVXVKGGFM-UHFFFAOYSA-M MNXM4766 paraoxon C10H14NO6P 0 275.195 InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O chebi:27827 WYMSBXTXOHUIGT-UHFFFAOYSA-N MNXM4767 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside C21H21O11 -1 449.3854 InChI=1S/C21H22O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-10-6-14(26)17(15(27)7-10)12(24)4-2-9-1-3-11(23)13(25)5-9/h1-7,16,18-23,25-30H,8H2/p-1/b4-2+/t16-,18-,19+,20-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)c(O)c3)c([O-])c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:77622 GZTXEEPKLNRIEL-LYXDKPSQSA-M MNXM4768 pentan-2-one C5H10O 0 86.1323 InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 CCCC(C)=O chebi:16472 XNLICIUVMPYHGG-UHFFFAOYSA-N MNXM4769 diphthamide residue C13H22N5O2R2 1 C[N+](C)(C)[C@@H](CCc1nc(C[C@H](N-*)C(-*)=O)c[nH]1)C(N)=O chebi:16692 MNXM4770 PeptidoglycansubunitofEscherichiacoli C40H62N8O21 -2 990 NA seed:cpd15654 MNXM4771 perillyl-coenzyme A C31H44N7O17P3S -4 911.706 InChI=1S/C31H48N7O17P3S/c1-17(2)18-5-7-19(8-6-18)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(3,4)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h7,15-16,18,20,23-25,29,40-41H,1,5-6,8-14H2,2-4H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t18?,20-,23-,24-,25+,29-/m1/s1 CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:37002 OXKCUIYSFSJEKA-GIOVMEBGSA-J MNXM4772 pGpG(3-) C20H23N10O15P2 -3 705.4038 InChI=1S/C20H26N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H,39,40)(H2,36,37,38)(H3,21,25,27,34)(H3,22,26,28,35)/p-3/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O chebi:58754 ZEHOHLFQOXAZHX-MHARETSRSA-K MNXM4773 phaseollidin hydrate C20H22O5 0 342.3857 InChI=1S/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1 [H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c2ccc(O)c1CCC(C)(C)O chebi:17465 KSSHIKBOZWMDTR-KXBFYZLASA-N MNXM4774 phenylacetone C9H10O 0 134.1751 InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 CC(=O)Cc1ccccc1 chebi:52052 QCCDLTOVEPVEJK-UHFFFAOYSA-N MNXM4775 phenylacetylglycine C10H10NO3 -1 192.1918 InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/p-1 [O-]C(=O)CNC(=O)Cc1ccccc1 chebi:60874 UTYVDVLMYQPLQB-UHFFFAOYSA-M MNXM4776 phenylethanolamine C8H12NO 1 138.1864 InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1 [NH3+]CC(O)c1ccccc1 chebi:57741 ULSIYEODSMZIPX-UHFFFAOYSA-O MNXM4777 phenytoin C15H12N2O2 0 252.268 InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1 chebi:8107 CXOFVDLJLONNDW-UHFFFAOYSA-N MNXM4778 phloretate C9H9O3 -1 165.1665 InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1 Oc1ccc(CCC([O-])=O)cc1 chebi:16331 NMHMNPHRMNGLLB-UHFFFAOYSA-M MNXM4779 Phosphatidyl 1D myo 4 inositol (yeast specific) C4140H7544O1600P200 -300 NA bigg:ptd4ino_SC NA MNXM4780 phosphoguanidinoacetate C3H6N3O5P -2 195.0717 InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/p-2 [O-]C(=O)CNC(=[NH2+])NP([O-])([O-])=O chebi:57612 UUZLOPBEONRDRY-UHFFFAOYSA-L MNXM4782 phyllocladan-16alpha-ol C20H34O 0 290.4834 InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14?,15-,16+,18-,19+,20+/m0/s1 [H][C@]12CCC3C[C@@]1(C[C@@]3(C)O)CC[C@@]1([H])C(C)(C)CCC[C@]21C chebi:53643 FZSRMADKTOBCNT-PINDGCKHSA-N MNXM4783 piperazine-2,5-dione C4H6N2O2 0 114.1026 InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7) O=C1CNC(=O)CN1 chebi:16535 BXRNXXXXHLBUKK-UHFFFAOYSA-N MNXM4784 piperine C17H19NO3 0 285.3377 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1 chebi:28821 MXXWOMGUGJBKIW-YPCIICBESA-N MNXM4785 piperitenone C10H14O 0 150.2176 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3 CC(C)=C1CCC(C)=CC1=O chebi:17304 HKZQJZIFODOLFR-UHFFFAOYSA-N MNXM4786 presilphiperfolan-8beta-ol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-10-5-6-12-13(2,3)9-14(4)8-7-11(10)15(12,14)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14+,15-/m1/s1 [H][C@]12CC[C@@H](C)[C@@H]3CC[C@@](C)(CC1(C)C)[C@]23O chebi:60968 ZCRYDCBITZERMT-FUQNVFFISA-N MNXM4787 primary fluorescent chlorophyll catabolite C35H39N4O7 -1 627.7073 InChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21-23,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/p-1/t17-,21-,22?,23?/m0/s1 [H]C(=O)c1[nH]c(Cc2[nH]c3C(C4=NC(CC5NC(=O)C(C=C)=C5C)[C@@H](C)[C@@H]4CCC([O-])=O)=C(C(=O)OC)C(=O)c3c2C)c(CC)c1C chebi:77670 OSTPIPDPZXSGDG-FNCUHFQMSA-M MNXM4788 prostaglandin A1 C20H31O4 -1 335.4583 InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,17-,18+/m0/s1 CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O chebi:57398 BGKHCLZFGPIKKU-LDDQNKHRSA-M MNXM4789 prostaglandin C1 C20H31O4 -1 335.4583 InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/p-1/b14-12+/t17-,18+/m0/s1 CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC([O-])=O chebi:57399 PUIBPGHAXSCVRF-QHFGJBOXSA-M MNXM4790 Protein N6,N6,N6-trimethyl-L-lysine C10H20N3O2R2 1 C[N+](C)(C)CCCC[C@H](NC([*])=O)C(=O)N[*] chebi:8551 MNXM4791 Protein L-citrulline C7H12N4O3R2 0 NA seed:cpd12236 MNXM4793 protoaphin aglucone C30H27O11 -1 563.5293 InChI=1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/p-1/t8-,9-,10-,11-,26-,27-/m1/s1 C[C@H]1O[C@H](C)C2=C([C@@H]1O)C(=O)c1c(C2=O)c(O)cc([O-])c1-c1c2[C@H](O)[C@@H](C)O[C@H](C)c2c(O)c2c(O)cc(O)cc12 chebi:77643 KLZOEWZFKUESNU-UYFDZFGUSA-M MNXM4794 pseudouridine C9H12N2O6 0 244.2014 InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1c[nH]c(=O)[nH]c1=O chebi:17802 PTJWIQPHWPFNBW-GBNDHIKLSA-N MNXM4795 pteridine-2,4,6,7-tetrol C6H4N4O4 0 196.1204 InChI=1S/C6H4N4O4/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14) Oc1nc(O)c2nc(O)c(O)nc2n1 chebi:17410 MVKRISPIRVEPFM-UHFFFAOYSA-N MNXM4796 pyrimidine C4H4N2 0 80.088 InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H c1cncnc1 chebi:16898 CZPWVGJYEJSRLH-UHFFFAOYSA-N MNXM4797 quinaldate C10H6NO2 -1 172.1607 InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/p-1 [O-]C(=O)c1ccc2ccccc2n1 chebi:19775 LOAUVZALPPNFOQ-UHFFFAOYSA-M MNXM4798 quinolin-4-ol C9H7NO 0 145.158 InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) Oc1ccnc2ccccc12 chebi:15815 PMZDQRJGMBOQBF-UHFFFAOYSA-N MNXM4799 R4coa hs XCO2C21H31N7O15P3S NA bigg:R4coa_hs MNXM4800 R5coa hs XCO2C21H31N7O15P3S NA bigg:R5coa_hs MNXM4801 Rtotal2coa CO2R2C21H31N7O15P3S -4 NA bigg:Rtotal2coa MNXM4802 R'C(R)S-S(R)CR' chebi:17412 MNXM4804 red chlorophyll catabolite C35H36N4O7 -2 624.684 InChI=1S/C35H37N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/q-1/p-1/b23-12-,31-29-/t17-,21-/m0/s1 [H]C(=O)c1[nH]c(Cc2[nH]c3\C([C-](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3\NC(=O)C(C=C)=C3C)[C@@H](C)[C@@H]2CCC([O-])=O)c(CC)c1C chebi:58716 XUGDLVKQDJHHDW-CRRWILEESA-M MNXM4805 Renilla luciferyl sulfate(1-) C26H20N3O5S -1 486.52 InChI=1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)/p-1 Oc1ccc(cc1)-c1cn2c(OS([O-])(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1 chebi:58242 FWTNBXHOBWPZGV-UHFFFAOYSA-M MNXM4806 a ribonucleoside 3'-phosphate C5H8O7PR -2 OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])([O-])=O chebi:13197 MNXM4807 ricinine C8H8N2O2 0 164.1613 InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3 COc1ccn(C)c(=O)c1C#N chebi:18043 PETSAYFQSGAEQY-UHFFFAOYSA-N MNXM4808 rifamycin O C39H47NO14 0 753.7888 InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1 CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=CC21OCC(=O)O1)c(O)c3C chebi:16324 RAFHKEAPVIWLJC-KQOHHTLASA-N MNXM4809 rifamycin SV C37H46NO12 -1 696.7612 InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C chebi:84571 HJYYPODYNSCCOU-ODRIEIDWSA-M MNXM4810 rutinose C12H22O10 0 326.2971 InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12+/m0/s1 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O chebi:27522 OVVGHDNPYGTYIT-BNXXONSGSA-N MNXM4811 S-(3-carboxylatopropanoyl)glutathionate(2-) C14H19N3O9S -2 405.381 InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/p-2/t7-,8-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)CCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O chebi:57556 CEWPGJBJGGBRQM-YUMQZZPRSA-L MNXM4812 S-(4-bromophenyl)-L-cysteine zwitterion C9H10BrNO2S 0 276.15 InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 [NH3+][C@@H](CSc1ccc(Br)cc1)C([O-])=O chebi:58257 JULKRQGCYVMHSB-QMMMGPOBSA-N MNXM4813 S-(Formylmethyl)glutathione C12H18N3O7S -1 348.353 InChI=1S/C12H19N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h3,7-8H,1-2,4-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p-1/t7-,8-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSCC=O)C(=O)NCC([O-])=O)C([O-])=O chebi:34962 VKLQBAQSSOPXGF-YUMQZZPRSA-M MNXM4814 S-acetylcysteaminium C4H10NOS 1 120.193 InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1 CC(=O)SCC[NH3+] chebi:58295 YBWLIIDAKFNRBL-UHFFFAOYSA-O MNXM4815 S(6)-acetyldihydrolipoamide C10H19NO2S2 0 249.393 InChI=1S/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13) CC(=O)SC(CCS)CCCCC(N)=O chebi:16807 ARGXEXVCHMNAQU-UHFFFAOYSA-N MNXM4816 S-acylglutathione C11H15N3O7SR -1 [NH3+][C@@H](CCC(=O)N[C@@H](CSC([*])=O)C(=O)NCC([O-])=O)C([O-])=O chebi:60058 MNXM4817 S-inosyl-L-homocysteine zwitterion C14H19N5O6S 0 385.396 InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1 [NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C([O-])=O chebi:57985 VNPWVMVYUSNFAW-WFMPWKQPSA-N MNXM4818 S-methyl-3-phospho-1-thio-D-glycerate C4H7O6PS -2 214.135 InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m1/s1 CSC(=O)[C@H](O)COP([O-])([O-])=O chebi:57551 VSSDMJHMYISZJU-GSVOUGTGSA-L MNXM4819 S-methyl D-thioglycerate C4H8O3S 0 136.17 InChI=1S/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m1/s1 CSC(=O)[C@H](O)CO chebi:17163 OKHCZJYTWZIFMC-GSVOUGTGSA-N MNXM4820 sabinene hydrate C10H18O 0 154.2493 InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3 CC(C)C12CC1C(C)(O)CC2 chebi:16377 KXSDPILWMGFJMM-UHFFFAOYSA-N MNXM4821 sclareol C20H36O2 0 308.4986 InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 [H][C@@]12CC[C@@](C)(O)[C@H](CC[C@@](C)(O)C=C)[C@@]1(C)CCCC2(C)C chebi:9053 XVULBTBTFGYVRC-HHUCQEJWSA-N MNXM4822 scopolin C16H18O9 0 354.3087 InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:16065 SGTCGCCQZOUMJJ-YMILTQATSA-N MNXM4824 sinapoyl (S)-malate C15H14O9 -2 338.2674 InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+/t9-/m0/s1 COc1cc(\C=C\C([O-])=O)cc(OC)c1OC(=O)[C@@H](O)CC([O-])=O chebi:57426 SVOZVFTXNDIEBH-NWALNABHSA-L MNXM4825 sinapoyltartronate C14H12O9 -2 324.2408 InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+ COc1cc(\C=C\C(=O)OC(C([O-])=O)C([O-])=O)cc(OC)c1O chebi:57680 BILXTXFCLYPNMR-ONEGZZNKSA-L MNXM4826 sophoradiol C30H50O2 0 442.7168 InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1 [H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C chebi:62458 ZEGUWBQDYDXBNS-FVFJQADASA-N MNXM4827 sophoraflavanone G C25H28O6 0 424.4862 InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1 CC(C)=CC[C@H](Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O)C(C)=C chebi:50209 XRYVAQQLDYTHCL-CMJOXMDJSA-N MNXM4828 staurosporinium C28H27N4O3 1 467.5384 InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/p+1/t17-,20-,26-,28+/m1/s1 C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 chebi:57491 HKSZLNNOFSGOKW-FYTWVXJKSA-O MNXM4829 Stemmadenine C21H27N2O3 1 355.4501 InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/p+1/b14-3-/t17-,21-/m0/s1 [H][C@]12CC[NH+](CC1=CC)CCc1c([nH]c3ccccc13)[C@@]2(CO)C(=O)OC chebi:9260 MBXJCHZRHROMQA-OSZHWHEXSA-O MNXM4830 stemod-13(17)-ene C20H32 0 272.4681 InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1 [H][C@]12C[C@H]3C[C@@]1(CCC3=C)[C@@]1(C)CCCC(C)(C)[C@]1([H])CC2 chebi:50068 GNNRCBBKCVNPSC-VDWQKOAOSA-N MNXM4831 streptomycin 3''-phosphate(1+) C21H41N7O15P 1 662.5614 InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1 C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O chebi:57482 BFUAJTIVTIKBSB-GOUKQLAUSA-O MNXM4832 streptothricin F C19H37N8O8 3 505.5442 InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/p+3/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1 [H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCC[NH3+] chebi:60822 NRAUADCLPJTGSF-VLSXYIQESA-Q MNXM4833 sulfoacetyl-CoA C23H33N7O20P3S2 -5 884.597 InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/p-5/t12-,16-,17-,18+,22-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CS([O-])(=O)=O chebi:61994 LFBBBBRKKCUFRH-GRFIIANRSA-I MNXM4834 sulfoglycolithocholate C26H41NO7S -2 511.672 InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-2/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CCC(=O)NCC([O-])=O chebi:60007 FHXBAFXQVZOILS-OETIFKLTSA-L MNXM4835 sulfur dioxide O2S 0 64.064 InChI=1S/O2S/c1-3-2 O=S=O chebi:18422 RAHZWNYVWXNFOC-UHFFFAOYSA-N MNXM4836 taurohyocholate C26H44NO7S -1 514.696 InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-1/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS([O-])(=O)=O chebi:58874 XSOLDPYUICCHJX-QZEPYOAJSA-M MNXM4837 taxuyunnanin C C28H40O8 0 504.6124 InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1 [H][C@]12[C@H](CC(C)=C([C@H](C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])[C@@H]1OC(C)=O)OC(C)=O)C2(C)C)OC(C)=O chebi:15208 KFFHSFCOKCGBBW-VCPDXWRASA-N MNXM4838 terpentetriene C20H32 0 272.4681 InChI=1S/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3/t17-,18+,19-,20-/m1/s1 [H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=C)C=C chebi:50302 DTIVNEHSCKVQIB-IYWMVGAKSA-N MNXM4839 terpinolene C10H16 0 136.234 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3 CC(C)=C1CCC(C)=CC1 chebi:9457 MOYAFQVGZZPNRA-UHFFFAOYSA-N MNXM4840 testolate C19H27O4 -1 319.4158 InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/p-1/t14-,15+,16+,18+,19+/m1/s1 [H][C@]1(CCC([O-])=O)[C@]2([H])CCC3=CC(=O)CC[C@]3(C)[C@@]2([H])CC[C@]1(C)O chebi:58177 KMUJXIPRPXRPTP-DZBHQSCQSA-M MNXM4841 tetrahymanol C30H52O 0 428.7333 InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1 [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C chebi:9493 BFNSRKHIVITRJP-VJBYBJRLSA-N MNXM4843 thalianol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26+,27+,29-,30-/m1/s1 [H][C@@]12CCC3=C(CC[C@]3(C)[C@H](C)CC\C=C(/C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2(C)C chebi:52317 DGAGPZOBTQYNRE-VMSIWEJCSA-N MNXM4844 thermospermine C10H30N4 4 206.3698 InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2/p+4 [NH3+]CCCC[NH2+]CCC[NH2+]CCC[NH3+] chebi:59903 DODDBCGMRAFLEB-UHFFFAOYSA-R MNXM4845 thioacetate C2H3OS -1 75.11 InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)/p-1 CC([S-])=O chebi:30320 DUYAAUVXQSMXQP-UHFFFAOYSA-M MNXM4846 thiophene-2-carbonyl-CoA C26H34N7O17P3S2 -4 873.638 InChI=1S/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccs1 chebi:57395 APTYNAZODMUFPO-CITAKDKDSA-J MNXM4847 toluene-4-sulfonate C7H7O3S -1 171.194 InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1 Cc1ccc(cc1)S([O-])(=O)=O chebi:27023 JOXIMZWYDAKGHI-UHFFFAOYSA-M MNXM4848 trans-2,3-epoxysuccinate(2-) C4H2O5 -2 130.0568 InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1 [O-]C(=O)[C@@H]1O[C@H]1C([O-])=O chebi:57558 DCEMCPAKSGRHCN-JCYAYHJZSA-L MNXM4849 trans-3-hydroxy-L-proline C5H9NO3 0 131.1299 InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 O[C@H]1CC[NH2+][C@@H]1C([O-])=O chebi:57938 BJBUEDPLEOHJGE-IMJSIDKUSA-N MNXM4850 trans-4-carboxymethylenebut-2-en-4-olide C6H3O4 -1 139.0862 InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1/b4-3- [O-]C(=O)\C=C1/OC(=O)C=C1 chebi:38107 AYFXPGXAZMFWNH-ARJAWSKDSA-M MNXM4851 tri-methyl lignoceric acid C28H55O2 -1 423 NA seed:cpd16037 MNXM4852 triacetate(1-) C6H7O4 -1 143.1179 InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)/p-1 CC(=O)CC(=O)CC([O-])=O chebi:57814 ILJSQTXMGCGYMG-UHFFFAOYSA-M MNXM4854 tricarballylate C6H5O6 -3 173.1019 InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 [O-]C(=O)CC(CC([O-])=O)C([O-])=O chebi:62517 KQTIIICEAUMSDG-UHFFFAOYSA-K MNXM4856 (R)-trihomocitrate C9H11O7 -3 231.1811 InChI=1S/C9H14O7/c10-6(11)3-1-2-4-9(16,8(14)15)5-7(12)13/h16H,1-5H2,(H,10,11)(H,12,13)(H,14,15)/p-3/t9-/m1/s1 O[C@](CCCCC([O-])=O)(CC([O-])=O)C([O-])=O chebi:72699 YNPKOQYWJZNZGP-SECBINFHSA-K MNXM4859 tylosin C46H78NO17 1 917.1075 InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/p+1/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chebi:77047 WBPYTXDJUQJLPQ-VMXQISHHSA-O MNXM4860 UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose C19H28N4O16P2 -2 630.3914 InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-2/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1 C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O chebi:63417 KCAODEOZHCZEBC-SXTUWYCGSA-L MNXM4861 UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose C17H23N3O16P2 -2 587.3236 InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10+,12+,13-,14+,15+,16+/m0/s1 C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)C1=O chebi:62377 XBILTLYIKDPORV-BFGNOKPYSA-L MNXM4862 UDP-2-acetamido-2,6-dideoxy-beta-L-talose C17H25N3O16P2 -2 589.3395 InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1 C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)[C@@H]1O chebi:62372 INJACODUUNZJCO-GOGQOHCTSA-L MNXM4863 UDP-beta-L-iduronate C15H19N2O18P2 -3 577.2631 InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8+,9-,10-,11-,12-,14-/m1/s1 O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O chebi:88042 HDYANYHVCAPMJV-NTWGTYGRSA-K MNXM4864 UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine C23H35N3O25P3 -3 846.452 InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/p-3/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O chebi:68560 PQKQKKAIMXCPIL-ABYJQTRASA-K MNXM4865 undecan-2-one C11H22O 0 170.2918 InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3 CCCCCCCCCC(C)=O chebi:17700 KYWIYKKSMDLRDC-UHFFFAOYSA-N MNXM4866 5-formyluracil C5H4N2O3 0 140.0969 InChI=1S/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10) O=Cc1c[nH]c(=O)[nH]c1=O chebi:80961 OHAMXGZMZZWRCA-UHFFFAOYSA-N MNXM4867 urethane C3H7NO2 0 89.0932 InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5) CCOC(N)=O chebi:17967 JOYRKODLDBILNP-UHFFFAOYSA-N MNXM4868 Vacccoa C39H64N7O17P3S -4 NA bigg:vacccoa NA MNXM4870 vicianose C11H20O10 0 312.2705 InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10?,11-/m0/s1 O[C@H]1CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O chebi:16177 QYNRIDLOTGRNML-ULAALWPKSA-N MNXM4871 viomycin C25H46N13O10 3 688.7122 InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/p+3/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1 [H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\NC(N)=O chebi:60081 GXFAIFRPOKBQRV-GHXCTMGLSA-Q MNXM4872 vitamin K chebi:28384 MNXM4874 vitamins transported by SMVT NA NA NA reactome:429605 NA MNXM4875 vitexin 2''-O-alpha-L-rhamnoside C27H29O14 -1 577.5113 InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/p-1/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O chebi:32298 LYGPBZVKGHHTIE-HUBYJIGHSA-M MNXM4876 vitexin 2''-O-beta-D-glucoside(1-) C27H29O15 -1 593.5107 InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/p-1/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:57842 FYTOTHFWELWOCG-OAFKVUNRSA-M MNXM4877 Von-Willebrand-Factor NA seed:cpd28333 MNXM4878 wogonin C16H11O5 -1 283.2561 InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3/p-1 COc1c([O-])cc(O)c2c1oc(cc2=O)-c1ccccc1 chebi:78338 XLTFNNCXVBYBSX-UHFFFAOYSA-M MNXM4879 wogonin 7-O-beta-D-glucuronate C22H19O11 -1 459.3802 InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/p-1/t15-,16-,17+,20-,22+/m0/s1 COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc(O)c2c1oc(cc2=O)-c1ccccc1 chebi:61285 LNOHXHDWGCMVCO-NTKSAMNMSA-M MNXM4880 xanthine-8-carboxylate C6H3N4O4 -1 195.113 InChI=1S/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)/p-1 [O-]C(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1 chebi:16806 VRZJGNXBSRQZGM-UHFFFAOYSA-M MNXM4881 xanthoaphin C30H25O10 -1 545.514 InChI=1S/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35,23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3/p-1/t7-,8-,9-,10-,27-,28-,29+,30+/m1/s1 [H][C@@]12O[C@@]3(O)CC(=O)c4c([O-])c5[C@@H](C)O[C@H](C)[C@@]6([H])O[C@@]7(O)CC(=O)c8c(O)c([C@@H](C)O[C@@H]1C)c2c1c3c4c(c56)c7c81 chebi:77712 HNUPXDLGAHSVEQ-YSPTYUJLSA-M MNXM4882 xanthopterin-B2 C9H10N4O4 0 238.2001 InChI=1S/C9H10N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h3,14H,2H2,1H3,(H3,10,12,13,16,17) CC(O)C(=O)C1=Nc2c(NC1)[nH]c(=O)[nH]c2=O chebi:17953 PINNBMAOEJRIQL-UHFFFAOYSA-N MNXM4883 xanthotoxol C11H6O4 0 202.1629 InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H Oc1c2occc2cc2ccc(=O)oc12 chebi:15709 JWVYQQGERKEAHW-UHFFFAOYSA-N MNXM4884 alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA C92H159N2O44P2 -7 2059.1852 InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(97)45-69(106)93-73-83(131-71(108)47-59(99)43-39-35-31-27-23-19-15-11-7-3)78(113)67(129-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(98)42-38-34-30-26-22-18-14-10-6-2)84(132-72(109)48-60(100)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(130-85)56-128-91(88(116)117)51-66(77(112)80(135-91)64(104)53-96)133-92(89(118)119)50-62(102)76(111)81(136-92)65(105)54-127-90(87(114)115)49-61(101)75(110)79(134-90)63(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-7/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1 CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC chebi:86234 CYXUODONHIAJMC-SGONGESZSA-G MNXM4885 (+)-alpha-barbatene C15H24 0 204.3511 InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h6,12H,5,7-10H2,1-4H3/t12-,13-,14+,15-/m1/s1 [H][C@@]12C[C@@](C)(CC=C1C)[C@@]1(C)CCC[C@@]21C chebi:61690 RMKQBFUAKZOVPQ-APIJFGDWSA-N MNXM4886 (1S,5S)-carveol C10H16O 0 152.2334 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m0/s1 CC(=C)[C@H]1CC=C(C)[C@@H](O)C1 chebi:232 BAVONGHXFVOKBV-UWVGGRQHSA-N MNXM4887 (+)-gamma-cadinene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1 [H][C@@]12CCC(C)=C[C@@]1([H])[C@@H](CCC2=C)C(C)C chebi:63205 WRHGORWNJGOVQY-KKUMJFAQSA-N MNXM4888 (+)-germacrene D C15H24 0 204.3511 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m1/s1 CC(C)[C@H]1CC\C(C)=C\CCC(=C)\C=C\1 chebi:49046 GAIBLDCXCZKKJE-RGZOGPIRSA-N MNXM4889 (+)-maackiain C16H12O5 0 284.2635 InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m1/s1 [H][C@]12COc3cc(O)ccc3[C@@]1([H])Oc1cc3OCOc3cc21 chebi:73030 HUKSJTUUSUGIDC-BDJLRTHQSA-N MNXM4890 (+)-T-muurolol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m1/s1 [H][C@]12C=C(C)CC[C@@]1([H])[C@](C)(O)CC[C@@H]2C(C)C chebi:63704 LHYHMMRYTDARSZ-KBUPBQIOSA-N MNXM4892 (-)-alpha-cuprenene C15H24 0 204.3511 InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8H,5,7,9-11H2,1-4H3/t15-/m1/s1 CC1=CC=C(CC1)[C@@]1(C)CCCC1(C)C chebi:63701 DYQFFTPJVWEYMH-OAHLLOKOSA-N MNXM4893 (-)-alpha-gurjunene C15H24 0 204.3511 InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1 [H][C@@]12CC[C@@H](C)[C@@]3([H])CCC(C)=C3[C@]1([H])C2(C)C chebi:61699 SPCXZDDGSGTVAW-XIDUGBJDSA-N MNXM4894 (-)-delta-cadinene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m1/s1 [H][C@]12C=C(C)CCC1=C(C)CC[C@@H]2C(C)C chebi:63703 FUCYIEXQVQJBKY-UKRRQHHQSA-N MNXM4895 (-)-glyceollin II C20H18O5 0 338.3539 InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1 [H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3OC(C)(C)C=Cc3cc21 chebi:52127 DDJVLBCETGUEBO-AZUAARDMSA-N MNXM4896 (-)-trans-permethrin C21H20Cl2O3 0 391.288 InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m0/s1 CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(Oc2ccccc2)c1 chebi:62523 RLLPVAHGXHCWKJ-PKOBYXMFSA-N MNXM4897 (1,4-beta-D-glucosyl)n (C6H10O5)nH2O 0 chebi:18246 MNXM4898 (12E)-9alpha-labda-8(17),12,14-triene C20H32 0 272.4681 InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18+,20-/m1/s1 [H][C@@]12CCC(=C)[C@@H](C\C=C(/C)C=C)[C@@]1(C)CCCC2(C)C chebi:63707 VJVMMXUPZGOBSN-URKRXPPWSA-N MNXM4899 (17Z)-protosta-17(20),24-dien-3beta-ol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,23-26,31H,9,11-19H2,1-8H3/b22-21-/t23-,24-,25-,26-,28-,29-,30-/m0/s1 [H][C@@]12CC[C@@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@]3(C)[C@@]1(C)CC\C2=C(/C)CCC=C(C)C chebi:62457 CKYVHRSYUPJCLG-PTZNGALWSA-N MNXM4900 (E,E)-germacrene B C15H24 0 204.3511 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9+ CC(C)=C1CC\C(C)=C\CC\C(C)=C\C1 chebi:5337 GXEGJTGWYVZSNR-SJRHNVSNSA-N MNXM4901 trans-1,2-dihydrobenzene-1,2-diol C6H8O2 0 112.12652 chebi:16740 MNXM4902 (1R,2R,4R)-dihydrocarveol C10H18O 0 154.2493 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1 C[C@@H]1CC[C@H](C[C@H]1O)C(C)=C chebi:149 KRCZYMFUWVJCLI-OPRDCNLKSA-N MNXM4903 (1R,2R,4S)-isodihydrocarveol C10H18O 0 154.2493 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 C[C@@H]1CC[C@@H](C[C@H]1O)C(C)=C chebi:150 KRCZYMFUWVJCLI-KXUCPTDWSA-N MNXM4904 (1R,2S,4S)-neoisodihydrocarveol C10H18O 0 154.2493 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1 C[C@@H]1CC[C@@H](C[C@@H]1O)C(C)=C chebi:153 KRCZYMFUWVJCLI-UTLUCORTSA-N MNXM4905 (1S,2R,4R)-neoisodihydrocarveol C10H18O 0 154.2493 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1 C[C@H]1CC[C@H](C[C@H]1O)C(C)=C chebi:50232 KRCZYMFUWVJCLI-IVZWLZJFSA-N MNXM4906 (1S,2R,4S)-neodihydrocarveol C10H18O 0 154.2493 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1 C[C@H]1CC[C@@H](C[C@H]1O)C(C)=C chebi:158 KRCZYMFUWVJCLI-LPEHRKFASA-N MNXM4907 (1S,2S,4R)-isodihydrocarveol C10H18O 0 154.2493 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1 C[C@H]1CC[C@H](C[C@@H]1O)C(C)=C chebi:50233 KRCZYMFUWVJCLI-AEJSXWLSSA-N MNXM4908 (1S,2S,4S)-dihydrocarveol C10H18O 0 154.2493 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1 C[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C chebi:50235 KRCZYMFUWVJCLI-GUBZILKMSA-N MNXM4909 (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate C8H9Cl2O2 -1 208.062 InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/p-1/t4-,6+/m0/s1 CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C([O-])=O chebi:62531 LLMLSUSAKZVFOA-UJURSFKZSA-M MNXM4910 (2-naphthyl)methanol C11H10O 0 158.1965 InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2 OCc1ccc2ccccc2c1 chebi:27615 MFGWMAAZYZSWMY-UHFFFAOYSA-N MNXM4911 (2R)-2-methylacyl-CoA C24H35N7O17P3SR -4 C[C@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57313 MNXM4912 pinobanksin C15H12O5 0 272.2528 InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccccc1 chebi:28103 SUYJZKRQHBQNCA-LSDHHAIUSA-N MNXM4913 L-prolinamide C5H11N2O 1 115.1531 InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/p+1/t4-/m0/s1 NC(=O)[C@@H]1CCC[NH2+]1 chebi:58495 VLJNHYLEOZPXFW-BYPYZUCNSA-O MNXM4914 (2S)-2-methylacyl-CoA C24H35N7O17P3SR -4 C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:57314 MNXM4915 (2S)-sakuranetin C16H14O5 0 286.2794 InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1 chebi:28927 DJOJDHGQRNZXQQ-AWEZNQCLSA-N MNXM4916 (3,4-dimethoxyphenyl)methanol C9H12O3 0 168.1898 InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3 COc1ccc(CO)cc1OC chebi:62150 OEGPRYNGFWGMMV-UHFFFAOYSA-N MNXM4917 (3-phenoxyphenyl)methanol C13H12O2 0 200.2332 InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 OCc1cccc(Oc2ccccc2)c1 chebi:62527 KGANAERDZBAECK-UHFFFAOYSA-N MNXM4918 (3S)-3-hydroxy-L-aspartate C4H6NO5 -1 148.0947 InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1 [NH3+][C@@H]([C@H](O)C([O-])=O)C([O-])=O chebi:57251 YYLQUHNPNCGKJQ-LWMBPPNESA-M MNXM4919 (3Z)-hex-3-en-1-yl acetate C8H14O2 0 142.1956 InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4- CC\C=C/CCOC(C)=O chebi:61316 NPFVOOAXDOBMCE-PLNGDYQASA-N MNXM4920 beta-cyclopiazonate C20H21N2O3 -1 337.3929 InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/p-1/b17-12-/t16-/m0/s1 [H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\C(=C(\C)[O-])C1=O chebi:58067 HLDTVPRYVAHRIQ-BQGMYUGNSA-M MNXM4921 (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate C20H31O4 -1 335.4583 InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1 CCCCC\C=C/C[C@@H]1O[C@@H]1\C=C\C(O)C\C=C/CCCC([O-])=O chebi:57449 SGTUOBURCVMACZ-CIQDQOFUSA-M MNXM4922 (E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide C11H8N2O5 0 248.1916 InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6+ NC(=O)C(=C\c1ccc(o1)[N+]([O-])=O)\c1ccco1 chebi:15659 LYAHJFZLDZDIOH-SOFGYWHQSA-N MNXM4923 (E)-2-benzylidenesuccinyl-CoA C32H39N7O19P3S -5 950.677 InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-12+/t20-,24-,25-,26+,30-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\CC([O-])=O)=C\c1ccccc1 chebi:58519 CIZCKPNGZPENDV-RUCZCKOISA-I MNXM4924 (E)-gamma-bisabolene C15H24 0 204.3511 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14- CC(C)=CCC\C(C)=C1/CCC(C)=CC1 chebi:49239 XBGUIVFBMBVUEG-PFONDFGASA-N MNXM4925 (E,R)-alpha-bisabolene C15H24 0 204.3511 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+/t15-/m0/s1 [H][C@]1(CCC(C)=CC1)C(\C)=C\CC=C(C)C chebi:49243 YHBUQBJHSRGZNF-LULHVWEPSA-N MNXM4926 (3R)-hydroxydodecanoyl-CoA C33H54N7O18P3S -4 961.806 InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21-,22-,26-,27-,28+,32-/m1/s1 CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:74276 IJFLXRCJWPKGKJ-IGYWURMESA-J MNXM4927 3-hydroxytetradecanoyl-CoA C35H58N7O18P3S -4 989.86 InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23?,24-,28-,29-,30+,34-/m1/s1 CCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:84198 OXBHKMHNDGRDCZ-JIFARLPCSA-J MNXM4928 (R)-Hydroxydecanoyl-CoA C31H50N7O18P3S -4 933 NA seed:cpd16755 MNXM4929 (R)-Hydroxyhexanoyl-CoA C27H42N7O18P3S -4 877 NA seed:cpd16757 MNXM4930 (R)-Hydroxyoctanoyl-CoA C29H46N7O18P3S -4 905 NA seed:cpd16759 MNXM4931 (R)-piperazine-2-carboxamide C5H12N3O 1 130.1677 InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m1/s1 NC(=O)[C@H]1C[NH2+]CCN1 chebi:58916 BRYCUMKDWMEGMK-SCSAIBSYSA-O MNXM4933 (Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide C11H8N2O5 0 248.1916 InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6- NC(=O)C(=C/c1ccc(o1)[N+]([O-])=O)\c1ccco1 chebi:15660 LYAHJFZLDZDIOH-VURMDHGXSA-N MNXM4934 (Z)-gamma-bisabolene C15H24 0 204.3511 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+ CC(C)=CCC\C(C)=C1\CCC(C)=CC1 chebi:49238 XBGUIVFBMBVUEG-CCEZHUSRSA-N MNXM4935 1,1'-dihydroxy-1,1',2,2'-tetrahydrolycopene C40H60O2 0 572.9032 InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-16,19-28,41-42H,17-18,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O chebi:63065 FOHPEEJTFCJHNI-FIKDCGPASA-N MNXM4936 1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol C19H24O6 0 348.3903 InChI=1S/C19H24O6/c1-22-15-7-5-12(9-17(15)24-3)14(11-20)19(21)13-6-8-16(23-2)18(10-13)25-4/h5-10,14,19-21H,11H2,1-4H3 COc1ccc(cc1OC)C(O)C(CO)c1ccc(OC)c(OC)c1 chebi:27670 MLKIARXZUAHWAV-UHFFFAOYSA-N MNXM4937 a [procollagen]-(2S,5R)-5-O-[alpha-D-glucosyl-(1->2)-beta-D-galactosyl]-5-hydroxy-L-lysine C18H34N2O12R2 2 [NH3+]C[C@H](CC[C@H]([NH2+]*)C(*)=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O metacyc:12-D-GLUCOSYL-5-D-GALACTOSYLOXY-L-LYS MNXM4938 1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol C22H32NO18R2 -1 CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O chebi:57832 MNXM4939 1,2-Diacyl-sn-glycerol (didodecanoyl, n-C12:0) C27H52O5 0 NA bigg:12dgr120 NA MNXM4940 1,2-Diacyl-sn-glycerol (ditetradec-7-enoyl, n-C14:1) C31H56O5 0 NA bigg:12dgr141 NA MNXM4942 a 1-(beta-D-galactosyl)-2-(2-hydroxyacyl)sphingosine C26H48NO9R 0 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*] chebi:16994 MNXM4946 1-phenylethanol C8H10O 0 122.1644 InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3 CC(O)c1ccccc1 chebi:669 WAPNOHKVXSQRPX-UHFFFAOYSA-N MNXM4947 10-epi-gamma-eudesmol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1 CC1=C2C[C@@H](CC[C@]2(C)CCC1)C(C)(C)O chebi:62514 WMOPMQRJLLIEJV-DOMZBBRYSA-N MNXM4948 10beta,14beta-dihydroxytaxa-4(20),11-dien-5alpha-yl acetate C22H34O4 0 362.503 InChI=1S/C22H34O4/c1-12-9-17(24)16-10-15-13(2)19(26-14(3)23)7-8-22(15,6)11-18(25)20(12)21(16,4)5/h15-19,24-25H,2,7-11H2,1,3-6H3/t15-,16-,17+,18+,19+,22+/m1/s1 [H][C@@]12C[C@]3([H])C(=C)[C@H](CC[C@@]3(C)C[C@H](O)C(=C(C)C[C@@H]1O)C2(C)C)OC(C)=O chebi:63663 KHXOPJUQEGBFTQ-WDHPPJNLSA-N MNXM4949 11alpha-hydroxyprogesterone C21H30O3 0 330.4611 InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1 [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:16076 BFZHCUBIASXHPK-QJSKAATBSA-N MNXM4950 12-oxo-trans-10-dodecenoic acid C12H19O3 -1 211.278 InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/p-1/b9-7+ [H]C(=O)\C=C\CCCCCCCCC([O-])=O chebi:19144 INMKWUNQKOWGEZ-VQHVLOKHSA-M MNXM4951 16-feruloyloxypalmitate C26H39O6 -1 447.5848 InChI=1S/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/p-1/b19-17+ COc1cc(\C=C\C(=O)OCCCCCCCCCCCCCCCC([O-])=O)ccc1O chebi:55331 DCZDUZNVOVFUCD-HTXNQAPBSA-M MNXM4952 17-hydroxylupanine C15H25N2O2 1 265.3707 InChI=1S/C15H24N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13,15,19H,1-9H2/p+1/t10-,11+,12-,13+,15?/m0/s1 [H][C@@]12CN3C(=O)CCC[C@]3([H])[C@@]([H])(C1)C(O)[NH+]1CCCC[C@@]21[H] chebi:64262 LCORZQTZVFOPGT-IZADBBIGSA-O MNXM4953 1D-3-O-methyl-myo-inositol C7H14O6 0 194.1825 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m0/s1 CO[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O chebi:28310 DSCFFEYYQKSRSV-ABXOWTNVSA-N MNXM4955 2,2-bis(4-chlorophenyl)ethanol C14H12Cl2O 0 267.15 InChI=1S/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2 OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 chebi:28410 ZVIDYKRNLNAXFT-UHFFFAOYSA-N MNXM4956 2,3-dihydroflavon-3-ol C15H12O3 0 240.254 InChI=1S/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H OC1C(Oc2ccccc2C1=O)c1ccccc1 chebi:48040 YEDFEBOUHSBQBT-UHFFFAOYSA-N MNXM4958 2,4,6-trichlorophenol C6H2Cl3O -1 196.439 InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H/p-1 [O-]c1c(Cl)cc(Cl)cc1Cl chebi:28755 LINPIYWFGCPVIE-UHFFFAOYSA-M MNXM4959 N-acetyl-beta-D-glucosaminyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl group C30H50N3O20R 0 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](-*)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O chebi:32602 MNXM4960 2,5-Dichloro-2,5-cyclohexadiene-1,4-diol C6H6Cl2O2 0 181.017 InChI=1S/C6H6Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,5-6,9-10H OC1C=C(Cl)C(O)C=C1Cl chebi:28975 CPXFTNFOQXXRBF-UHFFFAOYSA-N MNXM4961 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate C7H7NO6PS -3 264.174 InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)/p-3 Cc1nc(sc1CCOP([O-])([O-])=O)C([O-])=O chebi:62890 XWECMAHAKFWYNV-UHFFFAOYSA-K MNXM4962 a N-(2-hydroxyacyl)sphing-4-enine C20H38NO4R 0 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)C(O)[*] chebi:16456 MNXM4963 2-(4-chlorophenyl)-3,3-dichloropropenoic acid chebi:28983 MNXM4964 2-(4-hydroxyphenyl)ethanol C8H10O2 0 138.1638 InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2 OCCc1ccc(O)cc1 chebi:1879 YCCILVSKPBXVIP-UHFFFAOYSA-N MNXM4965 a 2-acyl-sn-glycerol 3-phosphate C4H6O7PR -2 OC[C@H](COP([O-])([O-])=O)OC([*])=O chebi:64982 MNXM4966 2-arylpropionate C3H4O2R -1 CC([*])C([O-])=O chebi:57738 MNXM4967 2-methoxy-6-(all-trans-decaprenyl)phenol C57H88O2 0 805.3074 InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+ COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O chebi:50774 FYLLWSGFAAQKHU-GBBROCKZSA-N MNXM4968 2-hydroxybutyric acid C4H7O3 -1 103.0971 InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 CCC(O)C([O-])=O chebi:1148 AFENDNXGAFYKQO-UHFFFAOYSA-M MNXM4970 2-methoxy-17beta-estradiol C19H26O3 0 302.4079 InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3cc(OC)c(O)cc3CC[C@@]21[H] chebi:28955 CQOQDQWUFQDJMK-SSTWWWIQSA-N MNXM4971 2-methoxyestrone C19H24O3 0 300.3921 InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3cc(OC)c(O)cc3CC[C@@]21[H] chebi:1189 WHEUWNKSCXYKBU-QPWUGHHJSA-N MNXM4972 2-naphthaldehyde C11H8O 0 156.1806 InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H [H]C(=O)c1ccc2ccccc2c1 chebi:52368 PJKVFARRVXDXAD-UHFFFAOYSA-N MNXM4973 2-naphthol C10H8O 0 144.1699 InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H Oc1ccc2ccccc2c1 chebi:10432 JWAZRIHNYRIHIV-UHFFFAOYSA-N MNXM4974 (2E,6E)-farnesyl phosphate C15H25O4P -2 300.3315 InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/p-2/b14-9+,15-11+ CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O chebi:88226 ALEWCKXBHSDCCT-YFVJMOTDSA-L MNXM4975 24-Methylenecycloartanol C31H52O 0 440.744 InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C)[C@H](C)CCC(=C)C(C)C chebi:1307 BDHQMRXFDYJGII-UEBIAWITSA-N MNXM4976 25hvitd2 C28H44O2 0 NA bigg:25hvitd2 NA MNXM4978 3'-dehydro-ATP C10H10N5O13P3 -4 501.1356 InChI=1S/C10H14N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,7,10,17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,7-,10-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C(=O)[C@H]1O chebi:27782 DWVQEFBZTUVQKH-XMRAEQSQSA-J MNXM4979 3,3'-biflaviolin C20H7O10 -3 407.2652 InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,29-30H/p-3 Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)C1=C([O-])C(=O)c2cc([O-])cc(O)c2C1=O chebi:77877 NOKUEYSCIIGRDQ-UHFFFAOYSA-K MNXM4980 3,4,6-trichlorocatechol C6H2Cl3O2 -1 212.438 InChI=1S/C6H3Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H/p-1 Oc1c(Cl)cc(Cl)c(Cl)c1[O-] chebi:134391 LZHZRJKVYOHNTJ-UHFFFAOYSA-M MNXM4981 3,5-dihydroxybiphenyl C12H10O2 0 186.2066 InChI=1S/C12H10O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8,13-14H Oc1cc(O)cc(c1)-c1ccccc1 chebi:52069 UAVUNEWOYVVSEF-UHFFFAOYSA-N MNXM4982 3,8'-biflaviolin C20H7O10 -3 407.2652 InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-23,25-26,30H/p-3 Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c([O-])cc(O)c2C(=O)C=C([O-])C(=O)c12 chebi:77840 OOELZGXRYRWDSC-UHFFFAOYSA-K MNXM4983 alpha-D-mannosyl-(1->3)-beta-D-mannosyl group C12H21O10R 0 OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](-*)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:32591 MNXM4984 3,4-dihydroxy-5-all-trans-decaprenylbenzoate C57H85O4 -1 834.2829 InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/p-1/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O chebi:62793 HGWUGDIATLOPBN-BHZQGFRMSA-M MNXM4986 3-fluorocatechol C6H5FO2 0 128.1011 InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H Oc1cccc(F)c1O chebi:39876 DXOSJQLIRGXWCF-UHFFFAOYSA-N MNXM4987 3-hydroxyisovaleryl-CoA C26H40N7O18P3S -4 863.62 InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t14-,18-,19-,20+,24-/m1/s1 CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:62555 PEVZKILCBDEOBT-CITAKDKDSA-J MNXM4989 3-methyl-cis,cis-muconic acid C7H6O4 -2 154.1212 InChI=1S/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/p-2/b3-2-,5-4- C\C(\C=C/C([O-])=O)=C\C([O-])=O chebi:28958 LEQDZBVDPGNGMH-LDIADDGTSA-L MNXM4991 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose C17H30O18P -1 553.3836 InChI=1S/C17H31O18P/c18-1-5-9(22)14(13(26)15(27)32-5)34-17-12(25)10(23)8(21)6(33-17)3-31-36(28,29)35-16-11(24)7(20)4(19)2-30-16/h4-27H,1-3H2,(H,28,29)/p-1/t4-,5-,6-,7+,8-,9-,10+,11-,12+,13+,14+,15+,16-,17-/m1/s1 OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP([O-])(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O chebi:61665 VKSIIEJIUCAGDU-INGYFCGZSA-M MNXM4995 3-sulfolactic acid C3H4O6S -2 168.126 InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2 OC(CS([O-])(=O)=O)C([O-])=O chebi:38023 CQQGIWJSICOUON-UHFFFAOYSA-L MNXM4996 4'-O-methylnorbelladine C16H20NO3 1 274.3344 InChI=1S/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3/p+1 COc1ccc(C[NH2+]CCc2ccc(O)cc2)cc1O chebi:133993 SDLILULALIDNSO-UHFFFAOYSA-O MNXM4997 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid C10H8NO5 -1 222.1748 InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)/p-1 Nc1c(O)cccc1C(=O)CC(=O)C([O-])=O chebi:27593 YCJNYHCCOXVYAF-UHFFFAOYSA-M MNXM4998 4-amino-5-aminomethyl-2-methylpyrimidine C6H11N4 1 139.1778 InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/p+1 Cc1ncc(C[NH3+])c(N)n1 chebi:63416 OZOHTVFCSKFMLL-UHFFFAOYSA-O MNXM4999 4-chlorophenol C6H5ClO 0 128.556 InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H Oc1ccc(Cl)cc1 chebi:28078 WXNZTHHGJRFXKQ-UHFFFAOYSA-N MNXM5001 4-hydroxy-6-methylpretetramide C20H15NO7 0 381.3356 InChI=1S/C20H15NO7/c1-6-7-3-2-4-10(22)11(7)16(24)12-8(6)5-9-13(17(12)25)18(26)14(20(21)28)19(27)15(9)23/h2-5,22-27H,1H3,(H2,21,28) Cc1c2cccc(O)c2c(O)c2c(O)c3c(O)c(C(N)=O)c(O)c(O)c3cc12 chebi:28464 WSYJHDYOVBGOSR-UHFFFAOYSA-N MNXM5003 (E)-4-(methylthio)-butanaldoxime C5H11NOS 0 133.212 InChI=1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3/b6-4+ CSCCC\C=N\O metacyc:3-METHYLTHIOPROPANALDOXIME DNYWTMVKWUGHCB-GQCTYLIASA-N MNXM5004 4-Methylthiobutylthiohydroximate C5H10NOS2 -1 164.27 InChI=1S/C5H11NOS2/c1-9-4-2-3-5(8)6-7/h7H,2-4H2,1H3,(H,6,8)/p-1 CSCCC\C([S-])=N\O chebi:80984 LQVOUPXXRIMQIM-UHFFFAOYSA-M MNXM5005 4-O-phospho-alpha-Kdo-(2->6)-lipid IVA C76H136N2O33P3 -7 1698.8118 InChI=1S/C76H143N2O33P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)77-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(78-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-79/h53-60,65-74,79-84,89-90H,5-52H2,1-4H3,(H,77,85)(H,78,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-7/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC chebi:61589 IAPZNWXPUSJMBU-ACUQGRCXSA-G MNXM5006 4alpha-Methylfecosterol C29H48O 0 412.6908 InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,27+,28-,29+/m1/s1 [H][C@@](C)(CCC(=C)C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3 chebi:80094 QLDNWJOJCDIMKK-XLFBYWHPSA-N MNXM5007 5'-acylphosphoadenosine C11H12N5O8PR -1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O chebi:60043 MNXM5008 5-(2'-carboxyethyl)-4,6-dihydroxypicolinate C9H7NO6 -2 225.1561 InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3H,1-2H2,(H,12,13)(H,15,16)(H2,10,11,14)/p-2 Oc1cc([nH]c(=O)c1CCC([O-])=O)C([O-])=O chebi:2009 MEACACCQPBWCOO-UHFFFAOYSA-L MNXM5010 5-Aminopentanal C5H12NO 1 102.1543 InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2/p+1 [NH3+]CCCCC=O chebi:31130 SZBGXBOFCGNPEU-UHFFFAOYSA-O MNXM5011 5-chloro-1,2,4-trihydroxybenzene C6H5ClO3 0 160.555 InChI=1S/C6H5ClO3/c7-3-1-5(9)6(10)2-4(3)8/h1-2,8-10H Oc1cc(O)c(Cl)cc1O chebi:27954 RSJCPOVKDYSWAP-UHFFFAOYSA-N MNXM5012 5-Deoxodihydrokalafungin C16H15O5 -1 287.2878 InChI=1S/C16H16O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-4,8,11,17H,5-7H2,1H3,(H,18,19)/p-1/t8-,11+/m1/s1 C[C@H]1O[C@H](CC([O-])=O)CC2=C1C(=O)c1c(O)cccc1C2 chebi:31131 BGCANOPAKSHGIV-KCJUWKMLSA-M MNXM5013 5-epi-alpha-selinene C15H24 0 204.3511 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 [H][C@]1(CC[C@@]2(C)CCC=C(C)[C@@]2([H])C1)C(C)=C chebi:63445 OZQAPQSEYFAMCY-RBSFLKMASA-N MNXM5014 5-guanidino-3-methyl-2-oxopentanoate C7H13N3O3 0 187.1964 InChI=1S/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10) CC(CCNC(N)=[NH2+])C(=O)C([O-])=O chebi:64263 HLXRGRMMMNFZHD-UHFFFAOYSA-N MNXM5015 5-hydroxy-N-formylkynurenine C11H12N2O5 0 252.2234 InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18) [H]C(=O)Nc1ccc(O)cc1C(=O)CC([NH3+])C([O-])=O chebi:2065 LSTOUSIIVKMJBU-UHFFFAOYSA-N MNXM5016 5-hydroxypseudobaptigenin C16H9O6 -1 297.2396 InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2/p-1 Oc1cc([O-])cc2occ(-c3ccc4OCOc4c3)c(=O)c12 chebi:61339 BNFXYMBRFDJYCH-UHFFFAOYSA-M MNXM5017 5-hydroxypyrrole-2-carboxylate C5H4NO3 -1 126.0907 InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,6-7H,(H,8,9)/p-1 Oc1ccc([nH]1)C([O-])=O chebi:62210 QAJSFWNJRLTBCG-UHFFFAOYSA-M MNXM5018 5-nitroanthranilate C7H5N2O4 -1 181.1261 InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)/p-1 Nc1ccc(cc1C([O-])=O)[N+]([O-])=O chebi:61267 RUCHWTKMOWXHLU-UHFFFAOYSA-M MNXM5019 5-nitrosalicylate C7H4NO5 -1 182.1109 InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1 Oc1ccc(cc1C([O-])=O)[N+]([O-])=O chebi:61268 PPDRLQLKHRZIJC-UHFFFAOYSA-M MNXM5021 N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl-(1->6)-beta-D-mannosyl group C28H47N2O20R 0 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OC[C@H]2O[C@@H](-*)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O chebi:17651 MNXM5022 a N(6)-alkylamino-7-beta-D-glucosylpurine C11H14N5O5R 0 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2ncnc(N[*])c12 chebi:15704 MNXM5023 6-Chlorobenzene-1,2,4-triol C6H5ClO3 0 160.555 InChI=1S/C6H5ClO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,8-10H Oc1cc(O)c(O)c(Cl)c1 chebi:2177 GVZRJQSQNLOFNR-UHFFFAOYSA-N MNXM5024 6-sulfo-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl-(1->3)-1-alkyl-2-acylglycerol C22H35O22SR2 -1 O[C@H]1[C@H](O)[C@@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](OCC(CO[*])OC([*])=O)[C@@H]1O chebi:58028 MNXM5025 7-(3-methylbut-2-enyl)-L-tryptophan C16H20N2O2 0 272.3422 InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1 CC(C)=CCc1cccc2c(C[C@H]([NH3+])C([O-])=O)c[nH]c12 chebi:62497 OLFAGKNOXHVNHG-AWEZNQCLSA-N MNXM5026 7-carboxy-7-deazaguanine C7H5N4O3 -1 193.1401 InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)/p-1 Nc1nc2[nH]cc(C([O-])=O)c2c(=O)[nH]1 chebi:61036 XIUIRSLBMMTDSK-UHFFFAOYSA-M MNXM5028 7-hydroxy-4-isopropenyl-7-methyloxepan-2-one C10H16O3 0 184.2322 InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3 CC(=C)C1CCC(C)(O)OC(=O)C1 chebi:64274 ZZVPZXLETLTSEB-UHFFFAOYSA-N MNXM5029 7-Mercaptoheptanoic acid C7H13O2S -1 161.242 InChI=1S/C7H14O2S/c8-7(9)5-3-1-2-4-6-10/h10H,1-6H2,(H,8,9)/p-1 [O-]C(=O)CCCCCCS chebi:80591 AZJTUYPIWZAMTM-UHFFFAOYSA-M MNXM5030 7a-Hydroxy-o-carbamoyl-deacetylcephalosporin C C15H19N4O9S -1 431.398 InChI=1S/C15H20N4O9S/c16-7(10(21)22)2-1-3-8(20)18-15(27)12(25)19-9(11(23)24)6(4-28-14(17)26)5-29-13(15)19/h7,13,27H,1-5,16H2,(H2,17,26)(H,18,20)(H,21,22)(H,23,24)/p-1/t7-,13-,15+/m1/s1 [H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@@]2(O)NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O chebi:2286 JMCGENBWRIPSAH-LNSLMCEBSA-M MNXM5031 8-oxo-dGDP C10H12N5O11P2 -3 440.1783 InChI=1S/C10H15N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,17)/p-3/t3-,4+,5+/m0/s1 Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1 chebi:63715 LJMLTZSNWOCYNQ-VPENINKCSA-K MNXM5032 9,10-epoxyoctadecanoate C18H33O3 -1 297.4534 InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1 CCCCCCCCC1OC1CCCCCCCC([O-])=O chebi:85195 IMYZYCNQZDBZBQ-UHFFFAOYSA-M MNXM5033 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate C13H17O4 -1 237.2722 InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,13-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)[C@@]2([H])CCC([O-])=O chebi:63692 PCCFNLPWOFTZPJ-RVBZMBCESA-M MNXM5034 [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylpropanoyl)dihydrolipoyllysine C12H22NO2S2R 0 CC(C)C(=O)SCCC(S)CCCCC(=O)N[*] chebi:80222 MNXM5038 an acylcholine C6H13NO2R 1 C[N+](C)(C)CCOC([*])=O chebi:35287 MNXM5039 ADP-D-ribose 1''-phosphate C15H20N5O17P3 -4 635.2661 InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O chebi:58753 CUNFRFHBHMFVPH-KEOHHSTQSA-J MNXM5042 7,10,13,16-docosatetraenoic acid C22H35O2 -1 331.5126 InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b7-6+,10-9+,13-12+,16-15+ CCCCCC=CCC=CCC=CCC=CCCCCCC([O-])=O chebi:131693 TWSWSIQAPQLDBP-CGRWFSSPSA-M MNXM5043 all-trans-undecaprenyl diphosphate C55H89O7P2 -3 924.2401 InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O chebi:57995 NTXGVHCCXVHYCL-RDQGWRCRSA-K MNXM5044 alpha,alpha'-trehalose 6,6'-bismycolate C76H142O15 0 1295.9317 InChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1 CCCCCCCCCCCCCCC(C(O)CCCCCCC\C=C\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC\C=C\CCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:18195 VTTNQXWXPJHFRB-DJPNOUAQSA-N MNXM5045 4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid C12H16O13 -2 368.2487 InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2 OC1OC(C(OC2OC(C(O)C(O)C2O)C([O-])=O)C(O)C1O)C([O-])=O hmdb:HMDB39721 IGSYEZFZPOZFNC-UHFFFAOYSA-L MNXM5046 alpha-D-glucosyl-(1->6)-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl-(1->3')-1-alkyl-2-acylglycerol C22H36O19R2 0 OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OCC(CO[*])OC([*])=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:16295 MNXM5047 alpha-D-mannosyl-(1->6)-beta-D-mannosyl group C12H21O10R 0 OC[C@H]1O[C@H](OC[C@H]2O[C@@H](-*)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:12193 MNXM5048 alpha-eudesmol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m1/s1 [H][C@@]12C[C@@H](CC[C@@]1(C)CCC=C2C)C(C)(C)O chebi:10278 FCSRUSQUAVXUKK-VNHYZAJKSA-N MNXM5049 alpha-guaiene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1 C[C@H]1CCC2=C1C[C@@H](CC[C@@H]2C)C(C)=C chebi:63443 ADIDQIZBYUABQK-RWMBFGLXSA-N MNXM5051 alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11')-N-acylsphing-4-enine C53H88N3O29R -2 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:78437 MNXM5053 alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl group C25H40N2O18R -1 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(-*)[C@@H]2NC(C)=O)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:16901 MNXM5054 alpha-seco-amyrin C30H50O 0 426.7174 InChI=1S/C30H50O/c1-19-13-16-29(7)17-14-20(2)23(27(29)22(19)4)10-11-24-21(3)9-12-25-28(5,6)26(31)15-18-30(24,25)8/h9,19,22,24-27,31H,10-18H2,1-8H3/t19-,22+,24+,25+,26+,27+,29-,30-/m1/s1 [H][C@]1(CCC2=C(C)CC[C@@]3(C)CC[C@@H](C)[C@H](C)[C@@]23[H])C(C)=CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C chebi:63464 BMTRRCREWLAQBX-CHJNBIAGSA-N MNXM5055 alpha-terpinene C10H16 0 136.234 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3 CC(C)C1=CC=C(C)CC1 chebi:10334 YHQGMYUVUMAZJR-UHFFFAOYSA-N MNXM5056 alpha-zingiberene C15H24 0 204.3511 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1 [H][C@@]1(CC=C(C)C=C1)[C@@H](C)CCC=C(C)C chebi:10115 KKOXKGNSUHTUBV-LSDHHAIUSA-N MNXM5057 ammoniodiacetate C4H6NO4 -1 132.0953 InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p-1 [O-]C(=O)C[NH2+]CC([O-])=O chebi:62745 NBZBKCUXIYYUSX-UHFFFAOYSA-M MNXM5058 an aromatic aldehyde CHOR 0 [H]C([*])=O chebi:33855 MNXM5059 an N-acetyl-L-cysteine-S-conjugate C5H7NO3SR -1 CC(=O)N[C@@H](CS[*])C([O-])=O chebi:58718 MNXM5060 N-(5Z,8Z,11Z,14Z-eicosatetraenoyl) ethanolamine C22H37NO2 0 347.5347 InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15- CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO chebi:2700 LGEQQWMQCRIYKG-DOFZRALJSA-N MNXM5061 an anilide C7H6NOR 0 [*]C(=O)Nc1ccccc1 chebi:13248 MNXM5062 arabidiol C30H52O2 0 444.7327 InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30+/m0/s1 [H][C@]1(CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)[C@](C)(O)CC\C=C(/C)CCC=C(C)C chebi:62417 KCSCTOANDBOIGV-ZFAZNOKVSA-N MNXM5063 aryl(methyl)malonate(2-) C4H3O4R -2 CC([*])(C([O-])=O)C([O-])=O chebi:57542 MNXM5064 avenasterol C29H48O 0 412.6908 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,23+,25?,26?,27?,28+,29-/m1/s1 [H]\C(C)=C(/CC[C@@]([H])(C)C1([H])CCC2([H])C3=CC[C@@]4([H])C[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C)C(C)C seed:cpd24468 MCWVPSBQQXUCTB-PNOHOJSCSA-N MNXM5065 benzamide C7H7NO 0 121.1366 InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) NC(=O)c1ccccc1 chebi:28179 KXDAEFPNCMNJSK-UHFFFAOYSA-N MNXM5066 beta-2,3,4,5,6-Pentachlorocyclohexanol C6H7Cl5O 0 272.384 InChI=1S/C6H7Cl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,12H/t1-,2-,3+,4+,5-,6- O[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl chebi:80364 DOMHZVJNLCAZSA-CDRYSYESSA-N MNXM5067 beta-alaninamide C3H9N2O 1 89.1158 InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/p+1 NC(=O)CC[NH3+] chebi:58918 RSDOASZYYCOXIB-UHFFFAOYSA-O MNXM5068 beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp C24H37O20 -1 645.5391 InChI=1S/C24H38O20/c1-5-17(12(30)14(32)23(38-5)44-19-11(29)8(3-25)39-21(37)16(19)34)42-24-15(33)13(31)18(9(4-26)41-24)43-22-10(28)6(27)2-7(40-22)20(35)36/h2,5-6,8-19,21-34,37H,3-4H2,1H3,(H,35,36)/p-1/t5-,6-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19-,21?,22-,23-,24-/m0/s1 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O chebi:134390 JMDPLHPAGLYHCI-PQVUBFRASA-M MNXM5069 beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl group C20H34NO14R 0 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(-*)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O chebi:18914 MNXM5070 beta-D-galactosyl-(1->4)-L-rhamnose C12H22O10 0 326.2971 InChI=1S/C12H22O10/c1-3-10(7(16)8(17)11(19)20-3)22-12-9(18)6(15)5(14)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6-,7-,8+,9+,10-,11?,12-/m0/s1 C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chebi:55332 VFLUXFSSKVKHEL-OAAPHKSHSA-N MNXM5071 beta-D-xylose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1 O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O chebi:28161 SRBFZHDQGSBBOR-KKQCNMDGSA-N MNXM5072 beta-eudesmol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1 [H][C@@]12C[C@@H](CC[C@@]1(C)CCCC2=C)C(C)(C)O chebi:10417 BOPIMTNSYWYZOC-VNHYZAJKSA-N MNXM5073 beta-ionone C13H20O 0 192.2973 InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ CC(=O)\C=C\C1=C(C)CCCC1(C)C chebi:32325 PSQYTAPXSHCGMF-BQYQJAHWSA-N MNXM5074 beta-L-rhamnopyranose C6H12O5 0 164.1565 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m0/s1 C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O chebi:27586 SHZGCJCMOBCMKK-YJRYQGEOSA-N MNXM5075 beta-seco-amyrin C30H50O 0 426.7174 InChI=1S/C30H50O/c1-20-13-15-29(7)18-17-27(3,4)19-24(29)22(20)10-11-23-21(2)9-12-25-28(5,6)26(31)14-16-30(23,25)8/h9,23-26,31H,10-19H2,1-8H3/t23-,24-,25-,26-,29-,30+/m0/s1 [H][C@]1(CCC2=C(C)CC[C@@]3(C)CCC(C)(C)C[C@@]23[H])C(C)=CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C chebi:63466 BVMWOSNBDNNUBA-NBANTFJXSA-N MNXM5076 bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate C12H21O17P2 -3 499.2341 InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/p-3/t1-,2-,3+,4-,5-,6-,7-,8+,9+,10-,11+,12-/m0/s1 O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]2O)[C@@H](O)[C@@H]1O chebi:62576 ZFRNHZNPYSOZBU-MCUIPIIISA-K MNXM5077 bis(4-chlorophenyl)acetic acid C14H9Cl2O2 -1 280.127 InChI=1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)/p-1 [O-]C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 chebi:28139 YIOCIFXUGBYCJR-UHFFFAOYSA-M MNXM5078 Cardiolipin (tetradodecanoyl, n-C12:0) C57H108O17P2 -2 NA bigg:clpn120 NA MNXM5079 Cardiolipin (tetraoctadecanoyl, n-C18:0) C81H156O17P2 -2 NA bigg:clpn180 NA MNXM5080 Ceramide 3 Phytosphingosinen C240OH C42H85NO5 0 NA bigg:cer3_24 NA MNXM5081 Ceramide 3 Phytosphingosinen C260OH C44H89NO5 0 NA bigg:cer3_26 NA MNXM5082 Chloroacetyl chloride C2H2Cl2O 0 112.943 InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2 ClCC(Cl)=O chebi:34624 VGCXGMAHQTYDJK-UHFFFAOYSA-N MNXM5083 chloroform CHCl3 0 119.378 InChI=1S/CHCl3/c2-1(3)4/h1H [H]C(Cl)(Cl)Cl chebi:35255 HEDRZPFGACZZDS-UHFFFAOYSA-N MNXM5084 chloromethane CH3Cl 0 50.488 InChI=1S/CH3Cl/c1-2/h1H3 [H]C([H])([H])Cl chebi:36014 NEHMKBQYUWJMIP-UHFFFAOYSA-N MNXM5085 chondroitin-[core protein] C48H72N3O38R3 -2 CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H](N*)C(*)=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1O[*] metacyc:CHONDROITIN MNXM5086 cis-dec-3-enoyl-[acyl-carrier protein] C10H17OSR 0 CCCCCC\C=C/CC(=O)S[*] chebi:1480 MNXM5087 cis-3-hydroxy-L-proline C5H9NO3 0 131.1299 InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 O[C@@H]1CC[NH2+][C@@H]1C([O-])=O chebi:60041 BJBUEDPLEOHJGE-DMTCNVIQSA-N MNXM5088 cis-4-coumarate C9H7O3 -1 163.1506 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3- Oc1ccc(\C=C/C([O-])=O)cc1 chebi:58152 NGSWKAQJJWESNS-UTCJRWHESA-M MNXM5089 cis-hexadec-7-enoate NA seed:cpd16618 MNXM5091 cis-muurola-3,5-diene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,9-10,12-14H,6-8H2,1-4H3/t12-,13-,14+/m1/s1 [H][C@@]12CC=C(C)C=C1[C@H](CC[C@H]2C)C(C)C chebi:61687 JOCWPECWTZZSSX-MCIONIFRSA-N MNXM5092 cis-muurola-4(14),5-diene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13-,14+/m1/s1 [H][C@@]12CCC(=C)C=C1[C@H](CC[C@H]2C)C(C)C chebi:61688 RNDFUOKDULDZPR-MCIONIFRSA-N MNXM5094 citalopram chebi:3723 MNXM5095 Citronellyl-CoA C31H48N7O17P3S -4 915.738 InChI=1S/C31H52N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,16-17,19-20,24-26,30,41-42H,6,8-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t19?,20-,24-,25-,26?,30-/m1/s1 CC(CCC=C(C)C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:80508 VDDADDVBKMQECN-PBCNVRCISA-J MNXM5100 colneleate C18H29O3 -1 293.4216 InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b10-7-,16-13+,17-14+ CCCCC\C=C/C=C/O\C=C\CCCCCCC([O-])=O chebi:60957 HHZKKFXQEIBVEV-CXXUKANQSA-M MNXM5101 colnelenate C18H27O3 -1 291.4057 InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b4-3-,10-7-,16-13+,17-14+ CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC([O-])=O chebi:60960 OYKAXBUWOIRLGF-VMBRNALUSA-M MNXM5102 (-)-cotinine C10H12N2O 0 176.2151 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 [H][C@]1(CCC(=O)N1C)c1cccnc1 chebi:68641 UIKROCXWUNQSPJ-VIFPVBQESA-N MNXM5105 cucurbitadienol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30+/m1/s1 [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CCC=C(C)C chebi:62456 WSPRAEIJBDUDRX-FBJXRMALSA-N MNXM5106 Curcumin monoglucoside C27H30O11 0 530.5205 InChI=1S/C27H30O11/c1-35-21-11-15(5-9-19(21)31)3-7-17(29)13-18(30)8-4-16-6-10-20(22(12-16)36-2)37-27-26(34)25(33)24(32)23(14-28)38-27/h3-13,23-29,31-34H,14H2,1-2H3/b7-3+,8-4+,17-13-/t23-,24-,25+,26-,27-/m1/s1 COc1cc(\C=C\C(\O)=C\C(=O)\C=C\c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O chebi:81314 SHKKKJAZAXOQJJ-LVCGPBKYSA-N MNXM5107 cyanidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside) C30H25O13 -1 593.5122 InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p-1/t24-,26-,27+,28-,30-/m1/s1 O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O chebi:29560 QAOBEOXFSUJDJL-SHPGVJHPSA-M MNXM5108 cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside C27H26O17 -2 622.4862 InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p-2/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1 OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O chebi:77824 QLKOQFLYESIQLL-ZJNQYPEASA-L MNXM5109 cyanidin 3-O-(6-O-malonyl-beta-D-glucoside) C24H20O14 -2 532.4083 InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p-2/t17-,20-,21+,22-,24-/m1/s1 O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@@H]1O chebi:31442 ROQLTZUOXIQBDO-JZWLZXDTSA-L MNXM5111 cyclohexane-1-carbonyl-CoA C28H42N7O17P3S -4 873.658 InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1 chebi:76271 QRSKGVRHSLILFG-TYHXJLICSA-J MNXM5113 D-alanyl-D-serine C6H12N2O4 0 176.1705 InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1 C[C@@H]([NH3+])C(=O)N[C@H](CO)C([O-])=O chebi:60390 IPWKGIFRRBGCJO-QWWZWVQMSA-N MNXM5115 D-fuconate C6H11O6 -1 179.1485 InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m1/s1 C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O chebi:35372 NBFWIISVIFCMDK-MGCNEYSASA-M MNXM5116 D-galactosamine 6-phosphate C6H13NO8P -1 258.1436 InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O chebi:71674 XHMJOUIAFHJHBW-GASJEMHNSA-M MNXM5117 d12dg_BS C4636H8672O1500 0 88304 NA seed:cpd11428 MNXM5118 dehydrorabelomycin C19H12O5 0 320.2956 InChI=1S/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-7,20-22H,1H3 Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3c(O)cc2c1 chebi:31461 PQVIKROZFPIERS-UHFFFAOYSA-N MNXM5119 Albireodelphin C42H46O25 0 950.7996 InChI=1S/C42H46O25/c43-11-25-30(51)33(54)36(57)41(65-25)63-23-7-15(6-20(48)29(23)50)39-24(64-42-37(58)34(55)31(52)26(12-44)66-42)10-17-21(61-39)8-16(45)9-22(17)62-40-38(59)35(56)32(53)27(67-40)13-60-28(49)4-2-14-1-3-18(46)19(47)5-14/h1-10,25-27,30-38,40-44,51-59H,11-13H2,(H4-,45,46,47,48,49,50)/t25-,26-,27-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1 OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:80469 BIBNUKILYWNEFA-XQCSBWSISA-N MNXM5120 delta-amyrin C30H50O 0 426.7174 InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28-,29+,30+/m0/s1 [H][C@@]12CC[C@]3(C)[C@]([H])(CCC4=C5CC(C)(C)CC[C@]5(C)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C chebi:63467 JOCIRBSYAYKMEF-YDPPSCFKSA-N MNXM5121 delta-tocopherol C27H46O2 0 402.6529 InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1 chebi:47772 GZIFEOYASATJEH-VHFRWLAGSA-N MNXM5122 Demethylcitalopram C19H20FN2O 1 311.3728 InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3/p+1 C[NH2+]CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 chebi:80603 PTJADDMMFYXMMG-UHFFFAOYSA-O MNXM5123 [dermatan]-alpha-L-iduronate C6H7O7R2 -1 O[C@@H]1[C@@H](O)[C@H](O*)[C@@H](O[C@H]1O*)C([O-])=O metacyc:DERMATAN-L-IDURONATE MNXM5124 Dianteisoheptadecanoylphosphatidylglycerol C40H78O10P -1 749 NA seed:cpd15723 MNXM5125 Dianteisopentadecanoylphosphatidylglycerol C36H70O10P -1 693 NA seed:cpd15726 MNXM5126 dichloroacetate C2HCl2O2 -1 127.935 InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1 [O-]C(=O)C(Cl)Cl chebi:28240 JXTHNDFMNIQAHM-UHFFFAOYSA-M MNXM5127 diethyl hydrogen phosphate C4H10O4P -1 153.0941 InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)/p-1 CCOP([O-])(=O)OCC chebi:27708 UCQFCFPECQILOL-UHFFFAOYSA-M MNXM5128 Dlnlcgcoa C41H64N7O17P3S -4 NA bigg:dlnlcgcoa NA MNXM5129 Diisoheptadecanoylphosphatidylglycerol C40H78O10P -1 749 NA seed:cpd15722 MNXM5130 Diisohexadecanoylphosphatidylglycerol C38H74O10P -1 721 NA seed:cpd15727 MNXM5131 Diisopentadecanoylphosphatidylglycerol C36H70O10P -1 693 NA seed:cpd15725 MNXM5132 Diisotetradecanoylphosphatidylglycerol C34H66O10P -1 665 NA seed:cpd15724 MNXM5133 dipicolinate C7H3NO4 -2 165.1041 InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2 [O-]C(=O)c1cccc(n1)C([O-])=O chebi:36167 WJJMNDUMQPNECX-UHFFFAOYSA-L MNXM5137 Dopaxanthin C18H17N2O8 -1 389.3367 InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/p-1/b10-3-,19-4-/t11-,13-/m0/s1 Oc1ccc(C[C@H](\[NH+]=C/C=C2\C[C@H]([NH2+]C(=C2)C([O-])=O)C([O-])=O)C([O-])=O)cc1O chebi:4700 YSNPSKZBOQYUHH-AFUNOPLTSA-M MNXM5138 Dopaxanthin quinone C18H15N2O8 -1 387.3208 InChI=1S/C18H16N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/p-1/b10-3-,19-4-/t11-,13-/m0/s1 [O-]C(=O)[C@H](CC1=CC(=O)C(=O)C=C1)\[NH+]=C/C=C1\C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O chebi:81318 DVOFEZJSDVPRON-AFUNOPLTSA-M MNXM5139 drimenol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1 [H][C@@]12CC=C(C)[C@H](CO)[C@@]1(C)CCCC2(C)C chebi:61148 HMWSKUKBAWWOJL-KCQAQPDRSA-N MNXM5140 dTDP 1-ester with 2,6-dideoxy-L-erythro-hexopyranos-3-ulose C16H22N2O14P2 -2 528.2995 InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-14,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9-,11+,12+,13+,14-/m0/s1 C[C@@H]1O[C@@H](CC(=O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:29717 CZNNQWMLAHSKRA-NVAFIHLTSA-L MNXM5141 dTDP 1-ester with (6S)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran C16H20N2O14P2 -2 526.2836 InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9-,11+,12+,13+/m0/s1 C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)C=C(O)C1=O chebi:29716 QWDIAMULKXKCNE-MAMCYAMTSA-L MNXM5142 dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose C18H27N3O15P2 -2 587.3667 InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](NC(C)=O)[C@H]1O chebi:63676 CWQDRZJUANNJKC-HYPDDMKDSA-L MNXM5143 dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose C16H22N2O14P2 -2 528.2995 InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,11-,12-,13-,15-/m1/s1 C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1 chebi:76280 RZMOCWAVIGQAOB-DIRLFQLBSA-L MNXM5144 dTDP-4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose C17H24N2O14P2 -2 542.3261 InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-2/t9-,10-,11+,12+,13+,17+/m0/s1 C[C@@H]1O[C@@H](C[C@@](C)(O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:27498 JOZTVKXGCLUNKC-DHBRWODKSA-L MNXM5145 dTDP-6-deoxy-beta-L-talose C16H24N2O15P2 -2 546.3148 InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,11+,12+,13+,15+/m0/s1 C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O chebi:68576 ZOSQFDVXNQFKBY-ONRKHWABSA-L MNXM5146 Eicostetcoa C41H62N7O17P3S -4 NA bigg:eicostetcoa NA MNXM5147 elisabethatriene C20H32 0 272.4681 InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-19H,3,6,8-12H2,1-2,4-5H3/t16-,17-,18+,19+/m0/s1 [H][C@@]1(CC[C@H](C)[C@@]2([H])CCC(=C)C=C12)[C@@H](C)CCC=C(C)C chebi:52461 DTMNMDQQDKQKIE-INDMIFKZSA-N MNXM5148 ent-pimara-8(14),15-diene C20H32 0 272.4681 InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m1/s1 [H][C@@]12CC[C@](C)(C=C)C=C1CC[C@]1([H])C(C)(C)CCC[C@@]21C chebi:50063 XDSYKASBVOZOAG-JYBIWHBTSA-N MNXM5149 ent-pimara-9(11),15-diene C20H32 0 272.4681 InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17+,19-,20-/m0/s1 [H][C@@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)C1=CC[C@@](C)(C2)C=C chebi:50064 NIRMOOCHGJGPKG-RKOGWWSCSA-N MNXM5150 epi-cedrol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14+,15+/m1/s1 [H][C@@]12CC[C@@H](C)[C@]11C[C@H](C2(C)C)[C@@](C)(O)CC1 chebi:52226 SVURIXNDRWRAFU-MIBAYGRRSA-N MNXM5152 Factor X chebi:4964 MNXM5154 felbamate C11H14N2O4 0 238.2399 InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15) NC(=O)OCC(COC(N)=O)c1ccccc1 chebi:4995 WKGXYQFOCVYPAC-UHFFFAOYSA-N MNXM5155 ferricytochrome c2 chebi:16448 MNXM5156 ferrocytochrome c2 chebi:16707 MNXM5157 Fibrinogen NA seed:cpd11667 MNXM5158 flavonol 3-O-(6-O-malonyl-beta-D-glucoside)(1-) C24H16O11R5 -1 O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@@H]1O chebi:58034 MNXM5159 flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glycoside]s C26H23O12R5 0 OCC1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)C(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O chebi:16658 MNXM5160 a flavonol oxoanion C15H4O3R5 -1 [O-]c1c(oc2cc([*])cc([*])c2c1=O)-c1cc([*])c([*])c([*])c1 chebi:58588 MNXM5161 fluoroacetyl-CoA C23H33FN7O17P3S -4 823.532 InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t12-,16-,17-,18+,22-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CF chebi:61623 MXORLDKQFQCTLP-GRFIIANRSA-J MNXM5162 friedelin C30H50O 0 426.7174 InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 [H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C chebi:5171 OFMXGFHWLZPCFL-SVRPQWSVSA-N MNXM5163 fumonisin B1 C34H56NO15 -3 718.8078 InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/p-3/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC([O-])=O)C([O-])=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC([O-])=O)C([O-])=O chebi:62554 UVBUBMSSQKOIBE-DSLOAKGESA-K MNXM5164 gibberellin A34 C19H23O6 -1 347.3829 InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1 [H][C@@]12C[C@]3(CC1=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]4(C)[C@@H](O)[C@@H](O)C[C@@]1(OC4=O)[C@]3([H])CC2 chebi:73258 IGZIQAJJXGRAJF-TXZPEUJSSA-M MNXM5165 Galside hs C24H46NO7RCO NA bigg:galside_hs MNXM5166 GDP-D-glycero-alpha-D-manno-heptose C17H25N5O17P2 -2 633.3523 InChI=1S/C17H27N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H,31,32)(H,33,34)(H3,18,20,21,30)/p-2/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1 [H][C@@]1(O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO chebi:59971 HRUXIQZFNLQZQA-LNASZZQASA-L MNXM5167 germacrene C C15H24 0 204.3511 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,11-12H,5,7-8,10H2,1-4H3/b13-6+,14-9+,15-11+ CC(C)C1=C/C=C(C)/CC\C=C(C)\CC\1 chebi:61478 WYGLLWYGQRUNLF-XZCMGSLHSA-N MNXM5168 germanicol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/m1/s1 [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(C)(C)C=C21 chebi:62455 QMUXVPRGNJLGRT-PNTWTTAKSA-N MNXM5169 Gluside hs C24H46NO7RCO NA bigg:gluside_hs MNXM5170 glyceollin III C20H18O5 0 338.3539 InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1 [H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3O[C@@H](Cc3cc21)C(C)=C chebi:52086 MIYTVBARXCVVHZ-RYGJVYDSSA-N MNXM5172 Hyaluronan-NAc-glucosaminide NA seed:cpd27262 MNXM5175 Horhammericine C21H25N2O4 1 369.4337 InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/p+1/t11?,15?,17?,19-,20+,21+/m1/s1 [H][C@@]12[NH+]3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(C(C)O)C1OC1C3)C(=O)OC chebi:5765 QVNXPWJNUKKMHP-SJSDVCPDSA-O MNXM5178 hygrine C8H16NO 1 142.2182 InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/p+1/t8-/m1/s1 [H][C@]1(CC(C)=O)CCC[NH+]1C chebi:46750 ADKXZIOQKHHDNQ-MRVPVSSYSA-O MNXM5179 Galacglcgal14acglcgalgluside hs C58H102N3O32RCO NA bigg:galacglcgal14acglcgalgluside_hs MNXM5180 angiotensin-(1-7) C41H62N12O11 0 899.0048 InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O chebi:58922 PVHLMTREZMEJCG-GDTLVBQBSA-N MNXM5181 indan-2-one C9H8O 0 132.1592 InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2 O=C1Cc2ccccc2C1 chebi:27930 UMJJFEIKYGFCAT-UHFFFAOYSA-N MNXM5182 indole-3-methanol C9H9NO 0 147.1739 InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 OCc1c[nH]c2ccccc12 chebi:24814 IVYPNXXAYMYVSP-UHFFFAOYSA-N MNXM5183 indole-5,6-quinone C8H5NO2 0 147.1308 InChI=1S/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H O=C1C=c2cc[nH]c2=CC1=O chebi:27406 IGGVVGHJSQSLFO-UHFFFAOYSA-N MNXM5184 (Z)-indolylmethyl desulfoglucosinolate C16H20N2O6S 0 368.405 InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16+/m1/s1 OC[C@H]1O[C@@H](S\C(Cc2c[nH]c3ccccc23)=N/O)[C@H](O)[C@@H](O)[C@@H]1O chebi:136527 CWNIQCOMWQROPA-PIAXYHQTSA-N MNXM5185 (E)-2-(1H-indol-3-yl)-1-thioacetohydroximate C10H9N2OS -1 205.257 InChI=1S/C10H10N2OS/c13-12-10(14)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11,13H,5H2,(H,12,14)/p-1 O\N=C(/[S-])Cc1c[nH]c2ccccc12 chebi:136432 NPTAQBFHUNRJAR-UHFFFAOYSA-M MNXM5187 iodomethane CH3I 0 141.939 InChI=1S/CH3I/c1-2/h1H3 [H]C([H])([H])I chebi:39282 INQOMBQAUSQDDS-UHFFFAOYSA-N MNXM5188 isobutanol C4H10O 0 74.1216 InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 CC(C)CO chebi:46645 ZXEKIIBDNHEJCQ-UHFFFAOYSA-N MNXM5189 2-methylpropanal C4H8O 0 72.1057 InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 [H]C(=O)C(C)C chebi:48943 AMIMRNSIRUDHCM-UHFFFAOYSA-N MNXM5190 Isoflavone skeleton C15H10O2 0 222.2387 InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H O=c1c(coc2ccccc12)-c1ccccc1 lipidmaps:LMPK12050000 GOMNOOKGLZYEJT-UHFFFAOYSA-N MNXM5191 isomultiflorenol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28+,29+,30-/m0/s1 [H][C@@]12CCC3=C(CC[C@@]4(C)[C@]5([H])CC(C)(C)CC[C@]5(C)CC[C@]34C)[C@@]1(C)CC[C@H](O)C2(C)C chebi:62262 MCSMMGJCXCBSKD-XCHVDQMNSA-N MNXM5192 isonicotinic acid C6H4NO2 -1 122.102 InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/p-1 [O-]C(=O)c1ccncc1 chebi:6032 TWBYWOBDOCUKOW-UHFFFAOYSA-M MNXM5193 kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside C33H39O21 -1 771.6507 InChI=1S/C33H40O21/c34-7-15-19(40)23(44)26(47)31(49-15)53-29-24(45)20(41)17(9-36)51-33(29)54-30-25(46)21(42)16(8-35)50-32(30)52-28-22(43)18-13(39)5-12(38)6-14(18)48-27(28)10-1-3-11(37)4-2-10/h1-6,15-17,19-21,23-26,29-42,44-47H,7-9H2/p-1/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,29-,30-,31+,32+,33+/m1/s1 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:31744 MGAFCXOXRHSKIA-MEBVLIOMSA-M MNXM5194 kanamycin A 3'-phosphate(2+) C18H39N4O14P 2 566.4933 InChI=1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/p+2/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1 [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O chebi:57909 BYGWYFIZOSNIDM-CAFUKSGOSA-P MNXM5195 kanamycin A C18H40N4O11 4 488.5282 InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:58214 SBUJHOSQTJFQJX-NOAMYHISSA-R MNXM5196 keto mycolate (1 cyclopropanated rings) C86H168O4 -1 1264 NA seed:cpd15982 MNXM5198 lavandulyl diphosphate C10H17O7P2 -3 311.1869 InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/p-3 CC(C)=CCC(COP([O-])(=O)OP([O-])([O-])=O)C(C)=C chebi:58820 LHLLBECTIHFNGQ-UHFFFAOYSA-K MNXM5200 ligands of SLC28A1 NA NA NA reactome:179738 NA MNXM5202 ligands of SLC6A12 (BGT-1) NA NA NA reactome:351982 NA MNXM5204 ligands of SLC7A10 NA NA NA reactome:376196 NA MNXM5205 ligands of SLC7A5 NA NA NA reactome:352227 NA MNXM5207 ligands of SLC7A8 NA NA NA reactome:352190 NA MNXM5209 Lgnccoa C45H78N7O17P3S -4 NA bigg:lgnccoa NA MNXM5210 lipid A-core C162H282N2O89P4 -10 3805.833 InChI=1S/C162H292N2O89P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)229-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)237-142-112(164-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)228-107(183)67-61-55-49-43-36-30-24-18-12-6)149(224-84-102-117(191)141(236-109(185)70-88(173)64-58-52-46-40-33-27-21-15-9-3)111(150(232-102)253-257(220,221)222)163-105(181)69-87(172)63-57-51-45-39-32-26-20-14-8-2)235-104(140(142)250-254(211,212)213)86-227-161(159(207)208)74-98(247-162(160(209)210)73-91(174)113(187)135(248-162)94(177)77-167)139(138(249-161)96(179)79-169)242-156-131(205)144(147(251-255(214,215)216)136(240-156)95(178)78-168)245-157-132(206)145(148(252-256(217,218)219)137(241-157)97(180)82-223-152-127(201)121(195)124(198)133(238-152)92(175)75-165)244-155-130(204)143(118(192)103(234-155)85-225-151-126(200)119(193)114(188)99(80-170)230-151)243-158-146(123(197)115(189)100(81-171)231-158)246-154-129(203)120(194)116(190)101(233-154)83-226-153-128(202)122(196)125(199)134(239-153)93(176)76-166/h87-104,111-158,165-180,187-206H,7-86H2,1-6H3,(H,163,181)(H,164,182)(H,207,208)(H,209,210)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/p-10/t87-,88-,89-,90-,91-,92+,93+,94-,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126-,127+,128+,129-,130-,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145-,146-,147-,148-,149-,150-,151+,152+,153+,154-,155-,156-,157-,158-,161-,162-/m1/s1 [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO chebi:62004 CEMLXOTXCUORFY-GRKFJNPXSA-D MNXM5211 lithocholate sulfate C24H38O6S -2 454.621 InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/p-2/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CCC([O-])=O chebi:133940 AXDXVEYHEODSPN-HVATVPOCSA-L MNXM5213 Lpchol hs C8H19NO5PRCO2 NA bigg:lpchol_hs MNXM5216 marneral C30H50O 0 426.7174 InChI=1S/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1 C[C@@H]1CCC([C@@H](CCC=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C chebi:63465 VNBRFEUEYRHQBM-OPEBEUCHSA-N MNXM5217 melamine C3H7N6 1 127.1273 InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)/p+1 Nc1nc(N)[nH+]c(N)n1 chebi:77798 JDSHMPZPIAZGSV-UHFFFAOYSA-O MNXM5219 multi-methyl-branched fatty acyl-CoA chebi:18100 MNXM5220 mycinamicin IV C37H62NO11 1 696.8877 InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/p+1/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1 CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chebi:63310 DBTIHDIIXPQOFR-JMHKOBKLSA-O MNXM5221 mycinamicin VI C35H58NO11 1 668.8346 InChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3/p+1/b12-10+,13-11+,15-14+/t19-,20+,21-,22+,23+,24+,25-,27+,29+,30+,31+,32+,33+,34+,35-/m0/s1 CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O chebi:63311 ORPUAOXOPLNKNG-GEUQSOIWSA-O MNXM5225 N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion C60H100N6O42 0 1577.451 InChI=1S/C60H100N6O42/c1-14-32(78)41(87)44(90)57(95-14)105-48-31(65-18(5)76)52(66-27(77)6-19(61)53(92)93)96-25(12-72)47(48)104-56-30(64-17(4)75)40(86)46(24(11-71)101-56)103-58-45(91)49(106-60-51(43(89)36(82)23(10-70)100-60)108-55-29(63-16(3)74)39(85)34(80)21(8-68)98-55)37(83)26(102-58)13-94-59-50(42(88)35(81)22(9-69)99-59)107-54-28(62-15(2)73)38(84)33(79)20(7-67)97-54/h14,19-26,28-52,54-60,67-72,78-91H,6-13,61H2,1-5H3,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52+,54-,55-,56-,57-,58-,59-,60+/m0/s1 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O chebi:58649 BHHWCYHEEOCEOF-YVCZJMBNSA-N MNXM5226 N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine C60H100N6O42 0 1577.451 InChI=1S/C60H100N6O42/c1-14-32(77)42(87)45(90)57(96-14)94-13-26-48(40(85)28(62-15(2)72)52(97-26)66-27(76)6-19(61)53(92)93)104-56-31(65-18(5)75)41(86)47(24(11-71)102-56)105-58-46(91)49(106-60-51(44(89)36(81)23(10-70)101-60)108-55-30(64-17(4)74)39(84)34(79)21(8-68)99-55)37(82)25(103-58)12-95-59-50(43(88)35(80)22(9-69)100-59)107-54-29(63-16(3)73)38(83)33(78)20(7-67)98-54/h14,19-26,28-52,54-60,67-71,77-91H,6-13,61H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,54-,55-,56-,57+,58-,59-,60+/m0/s1 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](NC(=O)C[C@H]([NH3+])C([O-])=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O chebi:58650 ZIOILIBSCHTXHY-XXTOJQTLSA-N MNXM5227 N(6)-acyl-L-lysine zwitterion C7H13N2O3R 0 [NH3+][C@@H](CCCCNC([*])=O)C([O-])=O chebi:57691 MNXM5228 N(omega)-phosphohypotaurocyamine(2-) C3H8N3O5PS -2 229.153 InChI=1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/p-2 [O-]S(=O)CCNC(=[NH2+])NP([O-])([O-])=O chebi:58652 ZGZSALVJNJADDS-UHFFFAOYSA-L MNXM5229 N-(3-oxododecanoyl)homoserine lactone C16H27NO4 0 297.3899 InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19) CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O chebi:29639 PHSRRHGYXQCRPU-UHFFFAOYSA-N MNXM5230 N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine C14H27N2O10 1 383.371 InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/p+1/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO chebi:59910 BXVPZDGOKHWNAM-UEVOBBHASA-O MNXM5231 N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group C22H37N2O15R 0 CC(=O)N[C@H]1C(-*)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O chebi:16198 MNXM5232 N-acetyl-beta-D-glucosaminyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl group C22H37N2O15R 0 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](-*)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O chebi:32601 MNXM5233 N-Acetylbialaphos C13H22N3O7P -2 363.3045 InChI=1S/C13H24N3O7P/c1-7(11(18)15-8(2)13(20)21)14-12(19)10(16-9(3)17)5-6-24(4,22)23/h7-8,10H,5-6H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)(H,22,23)/p-2/t7-,8-,10-/m0/s1 C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCP(C)([O-])=O)NC(C)=O)C([O-])=O chebi:81407 KDOSWTYNZQCOFJ-NRPADANISA-L MNXM5234 an N-acyl-D-glucosamine 6-phosphate C7H11NO9PR -2 O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1NC([*])=O chebi:57599 MNXM5235 an N-acyl-D-mannosaminolactone C7H10NO6R 0 OC[C@H]1OC(=O)[C@@H](NC([*])=O)[C@@H](O)[C@@H]1O chebi:17970 MNXM5236 N-acyl-L-aspartate(2-) C5H4NO5R -2 [O-]C(=O)C[C@H](NC([*])=O)C([O-])=O chebi:58497 MNXM5237 carglumic acid C6H8N2O5 -2 188.1392 InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/p-2/t3-/m0/s1 NC(=O)N[C@@H](CCC([O-])=O)C([O-])=O chebi:71028 LCQLHJZYVOQKHU-VKHMYHEASA-L MNXM5238 N-centre functional group substrate NA NA NA reactome:174932 NA MNXM5241 N-phosphotaurocyamine C3H8N3O6PS -2 245.152 InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/p-2 [O-]P([O-])(=O)NC(=[NH2+])NCCS([O-])(=O)=O chebi:57838 JOYGYOHHMWVUFM-UHFFFAOYSA-L MNXM5242 naringenin 7-O-beta-D-glucoside C21H22O10 0 434.3934 InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:28327 DLIKSSGEMUFQOK-SFTVRKLSSA-N MNXM5243 naringin C27H32O14 0 580.5346 InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O chebi:28819 DFPMSGMNTNDNHN-ZPHOTFPESA-N MNXM5244 methyl nogalonate C21H15O8 -1 395.3395 InChI=1S/C21H16O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,23,27H,6,8H2,1-2H3/p-1 COC(=O)Cc1cc2C(=O)c3cccc([O-])c3C(=O)c2c(O)c1C(=O)CC(C)=O chebi:84345 QBPKMZSXGLNWOB-UHFFFAOYSA-M MNXM5245 a nucleoside 3',5'-cyclic phosphate C5H6O5PR2 -1 [O-]P1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1 chebi:58464 MNXM5246 O-Carbamoyl-deacetylcephalosporin C C15H19N4O8S -1 415.399 InChI=1S/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/p-1/t7-,9-,12-/m1/s1 [H][C@@]1(NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C(=O)N2C(C([O-])=O)=C(COC(N)=O)CS[C@]12[H] chebi:7678 LSRDVUINCBDNAZ-JWKOBGCHSA-M MNXM5247 o-cresol C7H8O 0 108.1378 InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 Cc1ccccc1O chebi:28054 QWVGKYWNOKOFNN-UHFFFAOYSA-N MNXM5248 Octadecynoyl ACP n C182ACP C29H51N2O8PRS -1 NA bigg:ocdcyaACP MNXM5250 oleamide C18H35NO 0 281.4766 InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- CCCCCCCC\C=C/CCCCCCCC(N)=O chebi:116314 FATBGEAMYMYZAF-KTKRTIGZSA-N MNXM5251 Oripavine C18H20NO3 1 298.3558 InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1 COC1=CC=C2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH+]3C)c45 chebi:7782 ZKLXUUYLEHCAMF-UUWFMWQGSA-O MNXM5253 Oxidized-Factor-F420 NA seed:cpd27742 MNXM5254 parkeol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1 [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CCC=C(C)C chebi:63460 MLVSYGCURCOSKP-FXCPCPCLSA-N MNXM5255 pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside C33H40O19 0 740.6593 InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/t11-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O chebi:60001 YTMOEUVNNYCFEO-WYHZMSGGSA-N MNXM5256 Pelletierine C8H16NO 1 142.2182 InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3/p+1 CC(=O)CC1CCCC[NH2+]1 chebi:7952 JEIZLWNUBXHADF-UHFFFAOYSA-O MNXM5258 Peptidoglycan polymer (n-1 subunits) C40H63N8O21R -2 NA seed:cpd15666 MNXM5260 perakine C21H22N2O3 0 350.411 InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1 [H][C@]12C[C@@H]3C4[C@H](C[C@]5([C@@H]4OC(C)=O)C1=Nc1ccccc51)N2[C@@H](C)[C@@H]3C=O chebi:63168 GDXJMOGWONJRHL-FXRWJBKJSA-N MNXM5261 phenyl phosphate C6H5O4P -2 172.0764 InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/p-2 [O-]P([O-])(=O)Oc1ccccc1 chebi:37548 CMPQUABWPXYYSH-UHFFFAOYSA-L MNXM5263 phorbol 12,13-dibutanoate C28H40O8 0 504.6124 InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 [H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(=O)CCC)[C@@]1(OC(=O)CCC)C2(C)C chebi:17598 BQJRUJTZSGYBEZ-YVQNUNKESA-N MNXM5264 phorbol 13-butanoate C24H34O7 0 434.5226 InChI=1S/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1 [H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](O)[C@@]1(OC(=O)CCC)C2(C)C chebi:17727 FZXHDWWEDNRATG-JUDMOCROSA-N MNXM5266 Phosphatidylglycerophosphate (didodecanoyl, n-C12:0) C30H57O13P2 -3 NA bigg:pgp120 NA MNXM5269 Phosphatidylglycerophosphate (dioctadec-11-enoyl, n-C18:1) C42H77O13P2 -3 NA bigg:pgp181 NA MNXM5271 Phosphatidylglycerophosphate (ditetradec-7-enoyl, n-C14:1) C34H61O13P2 -3 NA bigg:pgp141 NA MNXM5272 Phosphatidylglycerophosphate (ditetradecanoyl, n-C14:0) C34H65O13P2 -3 NA bigg:pgp140 NA MNXM5273 Ps hs C6H11NO6PRCO2R2CO2 NA bigg:ps_hs MNXM5274 phosphonoformate CHO5P -2 123.9905 InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/p-2 OP([O-])(=O)C([O-])=O chebi:91254 ZJAOAACCNHFJAH-UHFFFAOYSA-L MNXM5276 Phosphorylase a NA seed:cpd12067 MNXM5278 plaunotol C20H34O2 0 306.4828 InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13- CC(C)=CCC\C(C)=C\CC\C(CO)=C\CC\C(C)=C\CO chebi:32023 SUWYPNNPLSRNPS-UNTSEYQFSA-N MNXM5280 prenol C5H10O 0 86.1323 InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3 CC(C)=CCO chebi:16019 ASUAYTHWZCLXAN-UHFFFAOYSA-N MNXM5281 procollagen 5-hydroxy-L-lysine C7H14N3O3R2 1 [NH3+]C[C@H](O)CC[C@H](NC(-*)=O)C(=O)N-* chebi:51807 MNXM5283 propanoyl-AMP(1-) C13H17N5O8P -1 402.2771 InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/p-1/t6-,9-,10-,13-/m1/s1 CCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 chebi:62371 ZGNGGJLVZZHLQM-ZRFIDHNTSA-M MNXM5284 prosolanapyrone II C18H24O4 0 304.3808 InChI=1S/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3/b4-3+,6-5+,12-11+ COc1cc(\C=C\CCCC\C=C\C=C\C)oc(=O)c1CO chebi:38238 FAKIZFXTXMMNRM-JHHIBIJLSA-N MNXM5285 protein C-terminal S-farnesyl-L-cysteine chebi:17171 MNXM5286 R1coa hs XCO2C21H31N7O15P3S NA bigg:R1coa_hs MNXM5288 R'C(R)SH chebi:16520 MNXM5289 raucaffrinoline C21H24N2O3 0 352.4269 InChI=1S/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1 [H][C@]12C[C@@H]3C4[C@H](C[C@]5([C@@H]4OC(C)=O)C1=Nc1ccccc51)N2[C@@H](C)[C@@H]3CO chebi:63167 XIMPCXFLDSKALH-FXRWJBKJSA-N MNXM5291 Reduced-Factor-F420 NA seed:cpd28067 MNXM5292 Rifamycin W-hemiacetal C35H42NO11 -1 652.7086 InChI=1S/C35H43NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,35,38,40-43,46H,1-7H3,(H,36,45)/p-1/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-,35?/m0/s1 C[C@@H]1[C@@H](O)[C@@H]2\C=C(C)\C(=O)c3c([O-])c(C)c(O)c4C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2O)=CC(=O)c34 chebi:34949 NCODPHFFVLKXKM-UIYPQIFSSA-M MNXM5295 salicylurate C9H8NO4 -1 194.1647 InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)/p-1 Oc1ccccc1C(=O)NCC([O-])=O chebi:132923 ONJSZLXSECQROL-UHFFFAOYSA-M MNXM5296 L-adenosylselenohomocysteine C14H20N6O5Se 0 431.31 InChI=1S/C14H20N6O5Se/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](C[Se]CC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O chebi:77028 UVSMMLABJBJNGH-WFMPWKQPSA-N MNXM5297 Secologanate C16H21O10 -1 373.3325 InChI=1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/p-1/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 [H][C@@]1(CC=O)C(=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]1([H])C=C)C([O-])=O chebi:9075 PUEUIRDVQIKCCG-ZASXJUAOSA-M MNXM5298 shionone C30H50O 0 426.7174 InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1 [H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C chebi:63459 HXPXUNQUXCHJLL-LZQQOHPBSA-N MNXM5299 skatole C9H9N 0 131.1745 InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 Cc1c[nH]c2ccccc12 chebi:9171 ZFRKQXVRDFCRJG-UHFFFAOYSA-N MNXM5300 stemar-13-ene C20H32 0 272.4681 InChI=1S/C20H32/c1-14-12-16-6-7-17-18(2,3)9-5-10-19(17,4)20(16)11-8-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17+,19+,20-/m1/s1 [H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]11CC[C@H](C1)C(C)=C2 chebi:50069 MCRAOCBPZAIHJQ-QBYKVAOYSA-N MNXM5301 streptothricin F acid C19H39N8O9 3 523.5595 InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/p+3/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1 [H][C@@]1(N\C(N[C@]1([H])C([O-])=O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](O)C[NH3+] chebi:60838 AJUBASUIRHJEOK-AQLSXGMYSA-Q MNXM5303 tamoxifen N-beta-D-glucosiduronic acid C32H37NO7 0 547.6387 InChI=1S/C32H37NO7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)39-20-19-33(2,3)31-29(36)27(34)28(35)30(40-31)32(37)38/h5-18,27-31,34-36H,4,19-20H2,1-3H3/b26-25-/t27-,28-,29+,30-,31+/m0/s1 CC\C(=C(/c1ccccc1)c1ccc(OCC[N+](C)(C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc1)c1ccccc1 chebi:32663 UKFQQYJAYUAYES-DTMHFWPESA-N MNXM5304 taraxerol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1 [H][C@@]12CC[C@@]3(C)C4=CC[C@@]5(C)CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C chebi:9402 GGGUGZHBAOMSFJ-GADYQYKKSA-N MNXM5305 tcam C420H692N30O391P30 -30 13338 NA seed:cpd11459 MNXM5306 Tetpent3coa C45H68N7O17P3S -4 NA bigg:tetpent3coa NA MNXM5307 tetrangulol C19H12O4 0 304.2962 InChI=1S/C19H12O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-8,20-21H,1H3 Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1 chebi:32212 NFUYRESOTVGLRL-UHFFFAOYSA-N MNXM5310 tolbutamide C12H17N2O3S -1 269.341 InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)/p-1 CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1 chebi:27999 JLRGJRBPOGGCBT-UHFFFAOYSA-M MNXM5311 2-methyl-trans-aconitate C7H5O6 -3 185.1126 InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+ C\C(C([O-])=O)=C(\CC([O-])=O)C([O-])=O chebi:58915 NUZLRKBHOBPTQV-ONEGZZNKSA-K MNXM5312 3-chloroacrylaldehyde C3H3ClO 0 90.508 InChI=1S/C3H3ClO/c4-2-1-3-5/h1-3H/b2-1+ [H]\C(Cl)=C(\[H])C=O chebi:28452 ZSOPPQGHWJVKJB-OWOJBTEDSA-N MNXM5313 trichloroacetaldehyde C2HCl3O 0 147.388 InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H [H]C(=O)C(Cl)(Cl)Cl chebi:48814 HFFLGKNGCAIQMO-UHFFFAOYSA-N MNXM5314 tritrans,heptacis-undecaprenyl diphosphate C55H89O7P2 -3 924.2401 InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O chebi:60388 NTXGVHCCXVHYCL-RTRZQXHFSA-K MNXM5315 tRNA containing thymine chebi:17218 MNXM5316 two disacharide linked murein units, tetrapeptide corsslinked tetrapeptide (A2pm->D-ala) (middle of chain) C74H112N14O39 -4 1820 NA seed:cpd15506 MNXM5319 ubiquinol-6 C39H60O4 0 592.8913 InChI=1S/C39H60O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26,40-41H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+ COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC chebi:52970 DYOSCPIQEYRQEO-LPHQIWJTSA-N MNXM5322 UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate C19H25N4O18P2 -3 659.367 InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1 CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(C)=O)C([O-])=O chebi:58746 GZLIMKLKXDFTJR-ZVWGYSLJSA-K MNXM5323 UDP-beta-L-arabinofuranose C14H20N2O16P2 -2 534.261 InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O chebi:61463 QGNZSCRNMXQWNR-IAZOVDBXSA-L MNXM5324 UDP-alpha-D-apiose C14H20N2O16P2 -2 534.261 InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/p-2/t6-,8-,9-,10+,11-,12-,14-/m1/s1 OC[C@@]1(O)CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O chebi:73883 SYVORCSTSYHSPN-UXAZDEAISA-L MNXM5330 UWM6 C19H18O6 0 342.3426 InChI=1S/C19H18O6/c1-18(24)6-13(22)16-10-5-9-3-2-4-11(20)14(9)17(23)15(10)12(21)7-19(16,25)8-18/h2-5,16,20,23-25H,6-8H2,1H3/t16?,18-,19-/m0/s1 C[C@]1(O)CC(=O)C2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1 chebi:81885 NNTVQEYUUGBASA-MSYFUGIWSA-N MNXM5331 viridiflorene C15H24 0 204.3511 InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1 [H][C@@]12CCC(C)=C3CC[C@@H](C)[C@@]3([H])[C@]1([H])C2(C)C chebi:63444 WGTRJVCFDUCKCM-FMKGYKFTSA-N MNXM5332 vitamin D2 C28H44O 0 396.6484 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)\C=C\[C@H](C)C(C)C chebi:28934 MECHNRXZTMCUDQ-RKHKHRCZSA-N MNXM5333 XXXG xyloglucan oligosaccharide C39H66O33 0 1062.9215 InChI=1S/C39H66O33/c40-1-11-30(20(49)23(52)33(59)66-11)70-38-28(57)21(50)32(14(68-38)7-65-36-26(55)17(46)10(43)4-62-36)72-39-29(58)22(51)31(13(69-39)6-64-35-25(54)16(45)9(42)3-61-35)71-37-27(56)19(48)18(47)12(67-37)5-63-34-24(53)15(44)8(41)2-60-34/h8-59H,1-7H2/t8?,9?,10?,11-,12-,13-,14-,15+,16+,17+,18-,19+,20-,21-,22-,23-,24?,25?,26?,27-,28-,29-,30-,31-,32-,33-,34?,35?,36?,37+,38+,39+/m1/s1 [H]C1(O)COC([H])(OC[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(COC4([H])OCC([H])(O)[C@]([H])(O)C4([H])O)O[C@@]([H])(O[C@]4([H])[C@@]([H])(COC5([H])OCC([H])(O)[C@]([H])(O)C5([H])O)O[C@@]([H])(O[C@]5([H])[C@@]([H])(CO)O[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)C([H])(O)[C@@]1([H])O seed:cpd23848 PZUPAGRIHCRVKN-SPHBQONKSA-N MNXM5334 xyloglucan chebi:18233 MNXM5335 3',4'-Anhydrovinblastine C46H58N4O8 2 794.9736 InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/p+2/t29-,38+,39-,40-,43-,44-,45+,46+/m1/s1 [H][C@@]12N(C)c3cc(OC)c(cc3[C@@]11CC[NH+]3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]13[H])[C@]1(C[C@@H]2C[N@@H+](CC(CC)=C2)CCc2c1[nH]c1ccccc21)C(=O)OC chebi:1322 FFRFGVHNKJYNOV-DOVUUNBWSA-P MNXM5338 (+)-(3S,4R)-3,4-dihydroxy-3,4-dihydrofluorene C13H12O2 0 200.2332 InChI=1S/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2/t11-,13-/m0/s1 O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2 chebi:28234 BEUONYFZDLXHIB-AAEUAGOBSA-N MNXM5339 5-Fluoromuconolactone C6H3FO4 -2 158.0851 InChI=1S/C6H4FO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-2,5H,(H,9,10)/q-1/p-1 [O-]C(=O)C(F)[c-]1ccc(=O)o1 chebi:80519 DWHMNYCYOJZKKQ-UHFFFAOYSA-M MNXM5340 (+)-beta-chamigrene C15H24 0 204.3511 InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m0/s1 CC1=CC[C@]2(CC1)C(=C)CCCC2(C)C chebi:61746 WLNGPDPILFYWKF-HNNXBMFYSA-N MNXM5341 (+)-beta-pinene C10H16 0 136.234 InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 CC1(C)[C@H]2C[C@@H]1C(=C)CC2 chebi:50026 WTARULDDTDQWMU-RKDXNWHRSA-N MNXM5342 (+)-car-3-ene C10H16 0 136.234 InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1 [H][C@@]12CC=C(C)C[C@]1([H])C2(C)C chebi:7 BQOFWKZOCNGFEC-BDAKNGLRSA-N MNXM5343 (+)-caryolan-1-ol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m0/s1 [H][C@@]12CC(C)(C)[C@@]1([H])CC[C@@]1(C)CCC[C@]2(O)C1 chebi:63196 FUQAYSQLAOJBBC-MXYBEHONSA-N MNXM5344 (+)-epicubenol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m0/s1 [H][C@]12C=C(C)CC[C@@]1(O)[C@@H](C)CC[C@@H]2C(C)C chebi:61686 COGPRPSWSKLKTF-GBJTYRQASA-N MNXM5345 (+)-exo-5-hydroxycamphor C10H16O2 0 168.2328 InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1 [H][C@]12CC(=O)[C@](C)(C[C@H]1O)C2(C)C chebi:15398 DJQYBVLXBVJHMU-PJKMHFRUSA-N MNXM5346 (+)-thujopsene C15H24 0 204.3511 InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m1/s1 CC1=CC[C@@]2(C)CCCC(C)(C)[C@]22C[C@H]12 chebi:61737 WXQGPFZDVCRBME-BPLDGKMQSA-N MNXM5347 (-)-7-epi-alpha-selinene C15H24 0 204.3511 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15+/m0/s1 [H][C@@]12C[C@H](CC[C@@]1(C)CCC=C2C)C(C)=C chebi:62224 OZQAPQSEYFAMCY-SOUVJXGZSA-N MNXM5348 (-)-alpha-cedrene C15H24 0 204.3511 InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1 [H][C@@]12CC[C@@H](C)[C@]11C[C@@H](C(C)=CC1)C2(C)C chebi:10216 IRAQOCYXUMOFCW-OSFYFWSMSA-N MNXM5349 (-)-exo-alpha-bergamotene C15H24 0 204.3511 InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1 CC(C)=CCC[C@]1(C)[C@@H]2C[C@H]1C(C)=CC2 chebi:62756 YMBFCQPIMVLNIU-SOUVJXGZSA-N MNXM5350 (-)-Maackiain-3-O-glucosyl-6''-O-malonate C25H23O13 -1 531.4429 InChI=1S/C25H24O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27)/p-1/t13-,18+,21+,22-,23+,24-,25+/m0/s1 [H][C@@]12COc3cc(O[C@@H]4O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@]1([H])Oc1cc3OCOc3cc21 chebi:80396 ZHXRWFOBROFZAC-LVYGOKBNSA-M MNXM5351 Medicarpin 3-O-glucoside-6'-malonate C25H25O12 -1 517.4593 InChI=1S/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H,8-10H2,1H3,(H,26,27)/p-1/t15-,18+,21+,22-,23+,24-,25+/m0/s1 [H][C@@]12COc3cc(O[C@@H]4O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@]1([H])Oc1cc(OC)ccc21 chebi:80391 BQAJKXKYTQTBDK-PCHDOLKHSA-M MNXM5352 (-)-solanapyrone A C18H22O4 0 302.3649 InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13+,17+/m0/s1 [H]C(=O)c1c(OC)cc(oc1=O)[C@@H]1[C@@H](C)C=C[C@@]2([H])CCCC[C@@]12[H] chebi:38229 AWQLNKJBXASXDU-SFDCBXKLSA-N MNXM5353 (-)-Sophorol C16H12O6 0 300.2629 InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m0/s1 Oc1ccc2C(=O)[C@@H](COc2c1)c1cc2OCOc2cc1O chebi:80395 FAPWSAQOVOBPCP-NSHDSACASA-N MNXM5354 (10S)-Juvenile hormone III diol C16H28O4 0 284.3911 InChI=1S/C16H28O4/c1-12(9-10-14(17)16(3,4)19)7-6-8-13(2)11-15(18)20-5/h7,11,14,17,19H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m0/s1 COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H](O)C(C)(C)O chebi:80537 MBJDYYPZJXVUHJ-RATZTOCSSA-N MNXM5355 (13S)-edaxadiene C20H34O 0 290.4834 InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19+,20+/m0/s1 [H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC[C@](C)(O)C=C chebi:63180 TXBORCBWDUAHAC-JQERWDHBSA-N MNXM5356 (1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene C20H24N3O7S -1 450.486 InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(25)23-14(19(28)22-9-17(26)27)10-31-18-12-4-2-1-3-11(12)5-7-15(18)24/h1-5,7,13-15,18,24H,6,8-10,21H2,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/p-1/t13-,14-,15+,18+/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@H](O)C=Cc2ccccc12)C(=O)NCC([O-])=O)C([O-])=O chebi:33993 UWBZAZWPTVBBEL-OIPACUDHSA-M MNXM5357 (1R,2R)-3-chlorocyclohexa-3,5-diene-1,2-diol C6H7ClO2 0 146.572 InChI=1S/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1 O[C@@H]1C=CC=C(Cl)[C@@H]1O chebi:19981 CEKJBAXHIQWXBY-RITPCOANSA-N MNXM5358 (1R,4S)-camphene C10H16 0 136.234 InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 CC1(C)[C@@H]2CC[C@@H](C2)C1=C chebi:20 CRPUJAZIXJMDBK-DTWKUNHWSA-N MNXM5359 (1S,2R)-3,4,6-trichlorocyclohexa-3,5-diene-1,2-diol C6H5Cl3O2 0 215.462 InChI=1S/C6H5Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,5-6,10-11H/t5-,6+/m1/s1 O[C@H]1[C@@H](O)C(Cl)=C(Cl)C=C1Cl chebi:19869 REPDFJGEZLAWCC-RITPCOANSA-N MNXM5360 (1S,2R)-3-(4-chlorophenyl)cyclohexa-3,5-diene-1,2-diol C12H11ClO2 0 222.668 InChI=1S/C12H11ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,11-12,14-15H/t11-,12+/m0/s1 O[C@H]1C=CC=C([C@H]1O)c1ccc(Cl)cc1 chebi:28974 AUTJOUWLKSMLFP-NWDGAFQWSA-N MNXM5361 (1S,4R)-camphene C10H16 0 136.234 InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1 CC1(C)[C@H]2CC[C@H](C2)C1=C chebi:89 CRPUJAZIXJMDBK-BDAKNGLRSA-N MNXM5362 (1S,5S)-sabinene C10H16 0 136.234 InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1 [H][C@@]12C[C@@]1(CCC2=C)C(C)C chebi:50028 NDVASEGYNIMXJL-UWVGGRQHSA-N MNXM5363 (2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-alpha-L-fucoside) C48H70O6 0 743.0658 InChI=1S/C48H70O6/c1-34(20-14-15-21-35(2)23-17-26-37(4)29-31-41-39(6)28-19-33-47(41,8)9)22-16-24-36(3)25-18-27-38(5)30-32-42(48(10,11)50)54-46-45(52-13)43(49)44(51-12)40(7)53-46/h14-18,20-27,29-32,40,42-46,49-50H,19,28,33H2,1-13H3/b15-14+,22-16+,23-17+,25-18+,31-29+,32-30+,34-20+,35-21+,36-24+,37-26+,38-27+/t40-,42-,43+,44+,45-,46-/m0/s1 CO[C@@H]1[C@H](C)O[C@@H](O[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)O)[C@@H](OC)[C@@H]1O chebi:80189 BLYISYDKTSMYSK-GKZFAFHHSA-N MNXM5364 (2,4-dichlorophenoxy)acetate C8H5Cl2O3 -1 220.03 InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1 [O-]C(=O)COc1ccc(Cl)cc1Cl chebi:19351 OVSKIKFHRZPJSS-UHFFFAOYSA-M MNXM5365 (22R,23R)-22,23-Dihydroxy-campest-4-en-3-one C28H46O3 0 430.663 InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3/t17-,18-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1 [H][C@@]1(CCC2[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C chebi:80402 PCLHVGYGQYOJEF-DELKORAPSA-N MNXM5366 (24R)-hydroxycholesterol C27H46O2 0 402.6529 InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25-,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C chebi:50516 IOWMKBFJCNLRTC-RNCHBCSGSA-N MNXM5367 (25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA C48H76N7O19P3S -4 1180.141 InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t26-,27+,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40?,44-,47+,48-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:81019 SBYLHTNKEWSLBA-MTRSIWAXSA-J MNXM5368 (2E)-5-Methylhexa-2,4-dienoyl-CoA C28H40N7O17P3S -4 871.642 InChI=1S/C28H44N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h5-7,14-15,17,21-23,27,38-39H,8-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/b7-5+/t17-,21-,22-,23?,27-/m1/s1 CC(C)=C\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:80511 IFMYVRQEHQTINS-DKIDORRISA-J MNXM5369 methyl (2E,6E)-farnesoate C16H26O2 0 250.3764 InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+ COC(=O)\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:80535 NWKXNIPBVLQYAB-VDQVFBMKSA-N MNXM5370 (3R)-hydroxy-beta-ionone C13H20O2 0 208.2967 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3/b6-5+/t11-/m1/s1 CC(=O)\C=C\C1=C(C)C[C@@H](O)CC1(C)C chebi:53173 HFRZSVYKDDZRQY-MVIFTORASA-N MNXM5371 (3S)-3-hydroxy-D-aspartate C4H6NO5 -1 148.0947 InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m1/s1 [NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O chebi:60894 YYLQUHNPNCGKJQ-NCGGTJAESA-M MNXM5372 (3S,6R)-6-isopropenyl-3-methyloxepan-2-one C10H16O2 0 168.2328 InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 C[C@H]1CC[C@H](COC1=O)C(C)=C chebi:64231 BBKYOZJVRPOMGL-DTWKUNHWSA-N MNXM5373 (3S,6S)-6-isopropenyl-3-methyloxepan-2-one C10H16O2 0 168.2328 InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 C[C@H]1CC[C@@H](COC1=O)C(C)=C chebi:64232 BBKYOZJVRPOMGL-IUCAKERBSA-N MNXM5374 4-sulfomuconolactone C6H4O7S -2 220.158 InChI=1S/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)/p-2 [O-]C(=O)CC1(OC(=O)C=C1)S([O-])(=O)=O chebi:20479 WEEOYKXHMIPYQX-UHFFFAOYSA-L MNXM5375 (5S,8R,9Z,12Z)-5,8-dihydroxyoctadeca-9,12-dienoate C18H31O4 -1 311.4369 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17(20)12-10-13-18(21)22/h6-7,9,11,16-17,19-20H,2-5,8,10,12-15H2,1H3,(H,21,22)/p-1/b7-6-,11-9-/t16-,17-/m0/s1 CCCCC\C=C/C\C=C/[C@H](O)CC[C@@H](O)CCCC([O-])=O chebi:63217 CVXOCQUHJDKXHR-JFKQHRMJSA-M MNXM5376 (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate C20H33O5 -1 353.4736 InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1 CCCCC\C=C/C[C@@H](O)C(O)\C=C\C(O)C\C=C/CCCC([O-])=O chebi:57448 WPLPEZUSILBTGP-LTNYKQEOSA-M MNXM5377 (6R)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide C21H29N7O15P2 -2 681.4415 InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 NC(=O)C1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]2O)[C@H](O)CC1 chebi:64075 IDBZKGQRLBFUFQ-MTKBYBFRSA-L MNXM5379 (8E,10R,12Z)-10-hydroperoxyoctadeca-8,12-dienoate C18H31O4 -1 311.4369 InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/p-1/b11-8-,15-12+/t17-/m1/s1 CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC([O-])=O chebi:63324 YONQBPOWOZLKHS-HLGVZOAESA-M MNXM5380 (8Z,11Z)-5-(pentadeca-8,11,14-trien-1-yl)resorcinol C21H30O2 0 314.4617 InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7- Oc1cc(O)cc(CCCCCCC\C=C/C\C=C/CC=C)c1 chebi:52680 OOXBEOHCOCMKAC-UTOQUPLUSA-N MNXM5381 G1m8masn C76H127N2O60X 0 NA bigg:g1m8masn MNXM5382 M7masnA C64H107N2O50X 0 NA bigg:m7masnA MNXM5383 M2emgacpail hs C51H94N2O32P2RCO2R2CO2 NA bigg:m2emgacpail_hs MNXM5384 (E,E,E,E,E,E,E,Z,Z) decaprenyl mannose phosphate C56H92O9P -1 939 NA seed:cpd15943 MNXM5385 (9Z)-hexadecenoyl-(Kdo)2-lipid IVA C100H176N2O38P2 -6 2076.4089 InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-6/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO chebi:61520 GUGOELZTMNFFOJ-MHGVWHNGSA-H MNXM5386 Em2emgacpail hs C53H100N3O35P3RCO2R2CO2 NA bigg:em2emgacpail_hs MNXM5387 (R)-(+)-citronellal C10H18O 0 154.2493 InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1 [H]C(=O)C[C@H](C)CCC=C(C)C chebi:299 NEHNMFOYXAPHSD-SNVBAGLBSA-N MNXM5389 (R)-3-hydroxy-cis-dodec-5-enoyl-[acyl-carrier protein] C23H41N2O9PRS -1 NA seed:cpd15366 MNXM5390 (R)-3-hydroxy-cis-myristol-7-eoyl-[acyl-carrier protein] C25H45N2O9PRS -1 NA seed:cpd15368 MNXM5391 (R)-norreticuline C18H22NO4 1 316.371 InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m1/s1 COc1ccc(C[C@H]2[NH2+]CCc3cc(OC)c(O)cc23)cc1O chebi:28658 FVEMXQCEJGGXJB-CQSZACIVSA-O MNXM5393 (S)-benzoin C14H12O2 0 212.2439 InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m0/s1 O[C@H](C(=O)c1ccccc1)c1ccccc1 chebi:51510 ISAOCJYIOMOJEB-ZDUSSCGKSA-N MNXM5395 (S)-corytuberine C19H21NO4 0 327.3743 InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1 [H][C@@]12Cc3ccc(OC)c(O)c3-c3c(O)c(OC)cc(CCN1C)c23 chebi:81200 WHFUDAOCYRYAKQ-LBPRGKRZSA-N MNXM5397 1'-Hydroxy-gamma-carotene C40H58O 0 554.8879 InChI=1S/C40H58O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-15,18-25,28-29,41H,16-17,26-27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+ C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C chebi:80133 DROCAXVXABCPBS-BXJPXMKJSA-N MNXM5398 1'-Hydroxytorulene C40H56O 0 552.872 InChI=1S/C40H56O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-16,18-26,28-29,41H,17,27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,26-16+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+ C\C(\C=C\CC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C chebi:80134 JLURGIFQNZBRAB-CJXMTMHDSA-N MNXM5399 1,1-dichloroethene C2H2Cl2 0 96.943 InChI=1S/C2H2Cl2/c1-2(3)4/h1H2 ClC(Cl)=C chebi:34031 LGXVIGDEPROXKC-UHFFFAOYSA-N MNXM5400 1-Hydro-1,1a-dihydroxy-9-fluorenone C13H10O3 0 214.2167 InChI=1S/C13H10O3/c14-11-7-3-6-10-8-4-1-2-5-9(8)12(15)13(10,11)16/h1-7,11,14,16H/t11-,13+/m1/s1 O[C@@H]1C=CC=C2c3ccccc3C(=O)[C@@]12O chebi:80405 CZWUUOGKBHOBEC-YPMHNXCESA-N MNXM5401 1,2-di-(9Z-octadecenoyl)-glycerol C39H72O5 0 620.986 InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18- CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC chebi:52323 AFSHUZFNMVJNKX-CLFAGFIQSA-N MNXM5402 1,2-sn-glycerol 3-phosphate C38H74O8P -1 689 NA seed:cpd16004 MNXM5405 1,6-anhydrous-N-Acetylmuramyl-tetrapeptide C29H46N6O15 -2 718.7078 InChI=1S/C29H48N6O15/c1-12(31-25(42)14(3)50-23-19(33-15(4)37)11-49-20(10-36)22(23)40)24(41)34-18(8-9-21(38)39)27(44)35-17(7-5-6-16(30)29(47)48)26(43)32-13(2)28(45)46/h12-14,16-20,22-23,36,40H,5-11,30H2,1-4H3,(H,31,42)(H,32,43)(H,33,37)(H,34,41)(H,35,44)(H,38,39)(H,45,46)(H,47,48)/p-2/t12-,13?,14+,16?,17-,18+,19-,20+,22+,23+/m0/s1 [H]C([NH3+])(CCC[C@]([H])([NH+]=C([O-])[C@@]([H])(CCC([O-])=O)[NH+]=C([O-])[C@]([H])(C)[NH+]=C([O-])[C@@]([H])(C)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)OC[C@]1([H])[NH+]=C(C)[O-])C([O-])=[NH+]C([H])(C)C([O-])=O)C([O-])=O seed:cpd15401 OUWAMZWZTFUVMV-NPLPHQDTSA-L MNXM5407 1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate C7H7O4 -1 155.1286 InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1 OC1C=CC=CC1(O)C([O-])=O chebi:17708 PUCYIVFXTPWJDD-UHFFFAOYSA-M MNXM5408 1-(3,4-dimethoxyphenyl)ethane-1,2-diol C10H14O4 0 198.2158 InChI=1S/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3 COc1ccc(cc1OC)C(O)CO chebi:17007 KFMXFWBXSCYUCM-UHFFFAOYSA-N MNXM5412 Iminoerythrose 4-phosphate C4H9NO6P -1 198.0917 InChI=1S/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10)/p-1/t3-,4+/m0/s1 [H][C@@](O)(COP([O-])([O-])=O)[C@@]([H])(O)C=[NH2+] seed:cpd08994 PXPUXFCEGUOIKX-IUYQGCFVSA-M MNXM5413 1-diphospho-myo-inositol 2,3,4,5,6-pentakisphosphate C6H6O27P7 -13 726.9191 InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3+,4-,5-,6-/m1/s1 [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O chebi:74946 UPHPWXPNZIOZJL-UOTPTPDRSA-A MNXM5414 a 1-(1-hydroxyalkyl)-sn-glycerol C4H9O4R 0 OC[C@H](O)COC(O)[*] chebi:73418 MNXM5415 1-Indolizidinone C8H14NO 1 140.2023 InChI=1S/C8H13NO/c10-8-4-6-9-5-2-1-3-7(8)9/h7H,1-6H2/p+1/t7-/m0/s1 [H][C@@]12CCCC[NH+]1CCC2=O chebi:80665 GSQLNIVPNDDIHU-ZETCQYMHSA-O MNXM5416 1-methylimidazole-4-acetaldehyde C6H8N2O 0 124.1405 InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3 Cn1cnc(CC=O)c1 chebi:28104 GCQHUBANENYTLB-UHFFFAOYSA-N MNXM5417 1-nitronaphthalene C10H7NO2 0 173.1681 InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H [O-][N+](=O)c1cccc2ccccc12 chebi:34104 RJKGJBPXVHTNJL-UHFFFAOYSA-N MNXM5418 1-Nitronaphthalene-7,8-oxide C10H7NO3 0 189.1675 InChI=1S/C10H7NO3/c12-11(13)7-3-1-2-6-4-5-8-10(14-8)9(6)7/h1-5,8,10H [O-][N+](=O)c1cccc2C=CC3OC3c12 chebi:34106 JBECFHRNFSQXPM-UHFFFAOYSA-N MNXM5419 1-O-all-trans-retinoyl-beta-glucuronic acid C26H35O8 -1 475.5518 InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/p-1/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1 C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O chebi:28870 MTGFYEHKPMOVNE-NEFMKCFNSA-M MNXM5421 1-phenanthrol C14H10O 0 194.2286 InChI=1S/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H Oc1cccc2c1ccc1ccccc21 chebi:27528 GTBXZWADMKOZQJ-UHFFFAOYSA-N MNXM5422 10fthf7glu C50H57N13O25 -8 NA bigg:10fthf7glu NA MNXM5423 11b,17a,21-Trihydroxypreg-nenolone C21H32O5 0 364.4758 InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3,13-16,18,22-24,26H,4-11H2,1-2H3/t13?,14?,15?,16?,18?,19?,20?,21-/m0/s1 CC12CC(O)C3C(CC=C4CC(O)CCC34C)C1CC[C@]2(O)C(=O)CO hmdb:HMDB06760 HAFVWTUQBYRPOB-QGGNSXJXSA-N MNXM5424 13-Deoxycarminomycin C26H30NO9 1 500.5172 InChI=1S/C26H29NO9/c1-3-26(34)8-12-18(15(9-26)36-16-7-13(27)21(29)10(2)35-16)25(33)20-19(23(12)31)22(30)11-5-4-6-14(28)17(11)24(20)32/h4-6,10,13,15-16,21,28-29,31,33-34H,3,7-9,27H2,1-2H3/p+1/t10-,13-,15-,16-,21+,26-/m0/s1 CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 chebi:31056 UHYFCDBUKBJSFA-JYFLSIMMSA-O MNXM5425 14alpha-Hydroxy-5beta-cholest-7-ene-3,6-dione C27H42O3 0 414.6206 InChI=1S/C27H42O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-18,20-21,23,30H,6-15H2,1-5H3/t18-,20-,21+,23+,25-,26-,27-/m1/s1 [H]C1C(=O)CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H](CC[C@@]4(O)C3=CC(=O)[C@]12[H])[C@H](C)CCCC(C)C chebi:80541 AJPPBYXIXOLGAV-QHKDMNIJSA-N MNXM5426 16alpha-hydroxyandrost-4-ene-3,17-dione C19H26O3 0 302.4079 InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1 [H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:27582 SSBCZTXGVMMZOT-NBBHSKLNSA-N MNXM5427 17beta-estradiol 3-O-(beta-D-glucuronate) C24H31O8 -1 447.4987 InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)cc3CC[C@@]21[H] chebi:136641 MUOHJTRCBBDUOW-QXYWQCSFSA-M MNXM5428 18-hydroxy-(9Z)-octadecenoate C18H33O3 -1 297.4534 InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)/p-1/b2-1- OCCCCCCCC\C=C/CCCCCCCC([O-])=O chebi:78424 LQUHZVLTTWMBTO-UPHRSURJSA-M MNXM5429 19-hydroxy-8-O-methyltetrangulol C20H14O5 0 334.3222 InChI=1S/C20H14O5/c1-25-15-4-2-3-12-17(15)19(23)13-6-5-11-7-10(9-21)8-14(22)16(11)18(13)20(12)24/h2-8,21-22H,9H2,1H3 COc1cccc2C(=O)c3c(ccc4cc(CO)cc(O)c34)C(=O)c12 chebi:31062 IWDFTRSGZDSLDE-UHFFFAOYSA-N MNXM5430 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate zwitterion C7H17N4O7P 0 300.2062 InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)6(5(14)4(1)13)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4+,5-,6-/m0/s1 NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1OP([O-])([O-])=O chebi:134496 YFFQDNQRUIYSNO-FUHDGFEASA-N MNXM5432 2,2-Dichloroacetaldehyde C2H2Cl2O 0 112.943 InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H ClC(Cl)C=O chebi:34214 NWQWQKUXRJYXFH-UHFFFAOYSA-N MNXM5433 (2Z,4E)-2,3,5-trichloromuconate C6HCl3O4 -2 243.43 InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-2/b3-1+,4-2- [O-]C(=O)C(\Cl)=C/C(/Cl)=C(/Cl)C([O-])=O chebi:19298 AHDWVTPNJCBFTN-TZFCGSKZSA-L MNXM5434 2,3,6-Trichlorohydroquinone C6H2Cl3O2 -1 212.438 InChI=1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H/p-1 Oc1cc(Cl)c([O-])c(Cl)c1Cl chebi:28263 ZIIRLFNUZROIBX-UHFFFAOYSA-M MNXM5435 2,3-dihydroxy-DDT C14H9Cl5O2 0 386.485 InChI=1S/C14H9Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11,20-21H Oc1c(Cl)ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1O chebi:46745 WCDSWTZUKCXFRE-UHFFFAOYSA-N MNXM5436 tartrate C4H4O6 -2 148.0721 InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2 OC(C(O)C([O-])=O)C([O-])=O chebi:30929 FEWJPZIEWOKRBE-UHFFFAOYSA-L MNXM5437 2,3-Dihydroxycarbamazepine C15H12N2O3 0 268.2674 InChI=1S/C15H12N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8,18-19H,(H2,16,20) NC(=O)N1c2ccccc2C=Cc2cc(O)c(O)cc12 chebi:80598 YITIUNLDWDJVSI-UHFFFAOYSA-N MNXM5438 2,3-O-phytanyl-sn-glycero-1-phospho-myo-inositol C49H98O11P -1 893 NA seed:cpd15860 MNXM5440 2,4-dihydroxylamino-6-nitrotoluene C7H9N3O4 0 199.1641 InChI=1S/C7H9N3O4/c1-4-6(9-12)2-5(8-11)3-7(4)10(13)14/h2-3,8-9,11-12H,1H3 Cc1c(NO)cc(NO)cc1[N+]([O-])=O chebi:19357 CJOXQEXJXBLWDP-UHFFFAOYSA-N MNXM5441 2,4-dinitrotoluene C7H6N2O4 0 182.1335 InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O chebi:920 RMBFBMJGBANMMK-UHFFFAOYSA-N MNXM5442 (2E,4E)-2,5-dichloromuconate C6H2Cl2O4 -2 208.985 InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+ [O-]C(=O)C(\Cl)=C/C=C(/Cl)C([O-])=O chebi:19375 HECLTTZJJYETPR-ZPUQHVIOSA-L MNXM5443 2,5-Dichloro-carboxymethylenebut-2-en-4-olide C6HCl2O4 -1 207.976 InChI=1S/C6H2Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1H,(H,9,10)/p-1/b4-3+ [O-]C(=O)C(\Cl)=C1/OC(=O)C(Cl)=C1 chebi:31075 XJQKWSUIZRECMR-ONEGZZNKSA-M MNXM5444 2,5-dichloromaleylacetate C6H2Cl2O5 -2 224.984 InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/p-2/b2-1+ [O-]C(=O)C(Cl)C(=O)\C=C(\Cl)C([O-])=O metacyc:CPD-10637 PLPVRWUZGSFJJB-OWOJBTEDSA-L MNXM5445 2,6,7,4'-tetrahydroxyisoflavanone C15H12O6 0 288.2522 InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)13-14(19)9-5-10(17)11(18)6-12(9)21-15(13)20/h1-6,13,15-18,20H OC1Oc2cc(O)c(O)cc2C(=O)C1c1ccc(O)cc1 chebi:80397 CHAPEFQUHPSDAL-UHFFFAOYSA-N MNXM5446 2,6-dibromohydroquinone C6H3Br2O2 -1 266.895 InChI=1S/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H/p-1 Oc1cc(Br)c([O-])c(Br)c1 chebi:19390 IELUPRVYGHTVHQ-UHFFFAOYSA-M MNXM5447 2-(4'-Methylthio)butylmalic acid C9H14O5S -2 234.271 InChI=1S/C9H16O5S/c1-15-5-3-2-4-9(14,8(12)13)6-7(10)11/h14H,2-6H2,1H3,(H,10,11)(H,12,13)/p-2 CSCCCCC(O)(CC([O-])=O)C([O-])=O chebi:80966 MHYITDUVXNMMNZ-UHFFFAOYSA-L MNXM5448 2-(5'-Methylthio)pentylmalic acid C10H16O5S -2 248.297 InChI=1S/C10H18O5S/c1-16-6-4-2-3-5-10(15,9(13)14)7-8(11)12/h15H,2-7H2,1H3,(H,11,12)(H,13,14)/p-2 CSCCCCCC(O)(CC([O-])=O)C([O-])=O chebi:80969 OKIIWFXZWJTTLY-UHFFFAOYSA-L MNXM5449 2-(6'-Methylthio)hexylmalic acid C11H18O5S -2 262.324 InChI=1S/C11H20O5S/c1-17-7-5-3-2-4-6-11(16,10(14)15)8-9(12)13/h16H,2-8H2,1H3,(H,12,13)(H,14,15)/p-2 CSCCCCCCC(O)(CC([O-])=O)C([O-])=O chebi:80972 FEKMFSGDBKSRNR-UHFFFAOYSA-L MNXM5450 2-(7'-Methylthio)heptylmalic acid C12H20O5S -2 276.35 InChI=1S/C12H22O5S/c1-18-8-6-4-2-3-5-7-12(17,11(15)16)9-10(13)14/h17H,2-9H2,1H3,(H,13,14)(H,15,16)/p-2 CSCCCCCCCC(O)(CC([O-])=O)C([O-])=O chebi:80975 PWAKELUEEHWVFQ-UHFFFAOYSA-L MNXM5452 2-sulfomethyl-L-thioproline C5H8NO5S2 -1 226.251 InChI=1S/C5H9NO5S2/c7-5(8)3-1-12-4(6-3)2-13(9,10)11/h3-4,6H,1-2H2,(H,7,8)(H,9,10,11)/p-1/t3-,4?/m0/s1 [O-]C(=O)[C@@H]1CSC(CS([O-])(=O)=O)[NH2+]1 chebi:73964 HYGZRLVEUKTESI-WUCPZUCCSA-M MNXM5453 1-O-(1Z-alkenyl)-2-acyl-sn-glycero-3-phosphate C6H7O7PR2 -2 [O-]P([O-])(=O)OC[C@@H](CO\C=C/[*])OC([*])=O chebi:77284 MNXM5455 2-amino-3-phosphonopropanoic acid C3H7NO5P -1 168.0657 InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-1 [NH3+]C(CP(O)([O-])=O)C([O-])=O chebi:28388 LBTABPSJONFLPO-UHFFFAOYSA-M MNXM5456 5-nitro-o-toluidine C7H8N2O2 0 152.1506 InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 Cc1ccc(cc1N)[N+]([O-])=O chebi:66891 DSBIJCMXAIKKKI-UHFFFAOYSA-N MNXM5457 2-amino-5-oxohexanoate C6H11NO3 0 145.1564 InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10) CC(=O)CCC([NH3+])C([O-])=O chebi:1010 KSIJECNNZVKMJG-UHFFFAOYSA-N MNXM5458 2-arylethylamine C2H7NR 1 [NH3+]CC[*] chebi:77827 MNXM5459 2-carboxyhexacosanoyl-CoA C48H81N7O19P3S -5 1185.181 InChI=1S/C48H86N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(46(60)61)47(62)78-30-29-50-37(56)27-28-51-44(59)41(58)48(2,3)32-71-77(68,69)74-76(66,67)70-31-36-40(73-75(63,64)65)39(57)45(72-36)55-34-54-38-42(49)52-33-53-43(38)55/h33-36,39-41,45,57-58H,4-32H2,1-3H3,(H,50,56)(H,51,59)(H,60,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t35?,36-,39-,40-,41+,45-/m1/s1 CCCCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:83578 VUYDEKMWDHLSSI-RVNPWDOLSA-I MNXM5460 2-carboxymethyl-3-hydroxyphenylpropanoyl-CoA C32H41N7O20P3S -5 968.692 InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t18?,19-,23-,24-,25-,26+,30-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC([O-])=O)[C@H](O)c1ccccc1 metacyc:CARBOXYMETHYL-HYDROXYPHENYLPROPCOA DVSQFPLMOLPRDU-ACXVELPGSA-I MNXM5461 2-dodecanoyl-sn-glycerol 3-phosphate C15H30O7P -1 353 NA seed:cpd15350 MNXM5462 2-fluorobenzoic acid C7H4FO2 -1 139.1044 InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 [O-]C(=O)c1ccccc1F chebi:19577 NSTREUWFTAOOKS-UHFFFAOYSA-M MNXM5463 2-Fluoro-cis,cis-muconate C6H3FO4 -2 158.0851 InChI=1S/C6H5FO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+ [O-]C(=O)\C=C/C=C(/F)C([O-])=O chebi:80517 PTYIDKBTGREHJW-HSFFGMMNSA-L MNXM5464 2-hexadec-9-enoyl-sn-glycerol 3-phosphate C19H36O7P -1 407 NA seed:cpd15354 MNXM5465 2-hexadecanoyl-sn-glycerol 3-phosphate C19H38O7P -1 409 NA seed:cpd15355 MNXM5466 2-hexaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone C38H55O4 -1 575.8414 InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/p-1/b28-17+,29-19+,30-21+,31-23+,32-25+ COC1=C([O-])C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O chebi:28753 YPBJTTYNKXYYKL-HGJBZHBGSA-M MNXM5467 2-hydroxy-5-methyl-cis,cis-muconic acid C7H6O5 -2 170.1206 InChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-3,8H,1H3,(H,9,10)(H,11,12)/p-2/b4-2-,5-3+ C\C(=C\C=C(\O)C([O-])=O)C([O-])=O chebi:28249 PQXOJASKFLIATD-VOERYJCWSA-L MNXM5469 2-hydroxy-dAMP C10H12N5O7P -2 345.2064 InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1 Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 chebi:63212 GEQDRKVFKBSPSW-KVQBGUIXSA-L MNXM5471 2-Hydroxycarbamazepine C15H12N2O2 0 252.268 InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) NC(=O)N1c2ccccc2C=Cc2cc(O)ccc12 chebi:80596 VPZIYMMSJFWLSP-UHFFFAOYSA-N MNXM5472 2-hydroxycyclohexane-1-carbonyl-CoA C28H42N7O18P3S -4 889.658 InChI=1S/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t15?,16?,17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1O chebi:28169 OIFANTIHESWSAR-AZKLLKNGSA-J MNXM5473 2-methoxy-6-all-trans-hexaprenyl-1,4-benzoquinol C37H56O3 0 548.8387 InChI=1S/C37H56O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27,38-39H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+ COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O chebi:61472 ZAGWHOPYPMUKOK-FRICUITQSA-N MNXM5474 2-methyl-6-all-trans-nonaprenylbenzene-1,4-diol C52H80O2 0 737.1904 InChI=1S/C52H80O2/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-50-39-51(53)38-49(11)52(50)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O chebi:75402 SWKACZQJGXABCN-JSGWLJPKSA-N MNXM5475 2-Methylbenzyl alcohol C8H10O 0 122.1644 InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3 Cc1ccccc1CO chebi:27724 XPNGNIFUDRPBFJ-UHFFFAOYSA-N MNXM5476 2-methylbutan-1-ol C5H12O 0 88.1482 InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 CCC(C)CO chebi:48945 QPRQEDXDYOZYLA-UHFFFAOYSA-N MNXM5477 2-methylnaphthalene C11H10 0 142.1971 InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3 Cc1ccc2ccccc2c1 chebi:50720 QIMMUPPBPVKWKM-UHFFFAOYSA-N MNXM5479 2-O-sinapoyl-D-glucarate C17H18O12 -2 414.3187 InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/p-2/b4-3+/t12-,13-,14-,15+/m0/s1 COc1cc(\C=C\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C([O-])=O)C([O-])=O)cc(OC)c1O chebi:58793 XQQYFEOTBHJJDK-GRRSETRSSA-L MNXM5480 2-octadec-11-enoyl-sn-glycerol 3-phosphate C21H40O7P -1 435 NA seed:cpd15357 MNXM5481 2-octadecanoyl-sn-glycerol 3-phosphate C21H42O7P -1 437 NA seed:cpd15358 MNXM5483 2-Octaprenyl-6-hydroxyphenol (5 repeating units) C36H54O2 0 518 NA seed:cpd15198 MNXM5485 2-indolinone-3-acetate C10H8NO3 -1 190.176 InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)/p-1 [O-]C(=O)CC1C([O-])=[NH+]c2ccccc12 seed:cpd21899 ILGMGHZPXRDCCS-UHFFFAOYSA-M MNXM5486 2-Oxo-10-methylthiodecanoic acid C11H19O3S -1 231.332 InChI=1S/C11H20O3S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h2-9H2,1H3,(H,13,14)/p-1 CSCCCCCCCCC(=O)C([O-])=O chebi:80977 IEZWLIJBCDCGEU-UHFFFAOYSA-M MNXM5487 2-oxospirilloxanthin C42H58O3 0 610.9081 InChI=1S/C42H58O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC chebi:64792 AUIMFBMJZYMMRO-MRLRKSOKSA-N MNXM5488 2-oxocyclohexane-1-carbonyl-CoA C28H40N7O18P3S -4 887.642 InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-15,17,20-22,26,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t15?,17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1=O chebi:27664 BGLNPJARTQOCKR-OXXAVVHVSA-J MNXM5489 a 2-polyprenylphenol (C5H8)nC6H6O 0 chebi:1269 MNXM5490 2-tetradec-7-enoyl-sn-glycerol 3-phosphate C17H32O7P -1 379 NA seed:cpd15362 MNXM5491 2-tetradecanoyl-sn-glycerol 3-phosphate C17H34O7P -1 381 NA seed:cpd15363 MNXM5492 Demethyl-desacetyl-rifamycin SV C34H42NO11 -1 640.6979 InChI=1S/C34H43NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36-42H,1-7H3,(H,35,44)/p-1/b9-8+,12-11+,15-10-/t14-,16+,17+,18-,21-,26-,27+,28+,34?/m0/s1 C[C@H]1\C=C\C=C(C)/C(=O)Nc2cc(O)c3c4C(=O)C(C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O chebi:34670 SZBBSPYCRZEOIN-JBVOWMGNSA-M MNXM5493 27-O-demethylrifamycin SV C36H44NO12 -1 682.7346 InChI=1S/C36H45NO12/c1-15-10-9-11-16(2)35(46)37-22-14-24(40)25-26(31(22)44)30(43)20(6)33-27(25)34(45)36(8,49-33)47-13-12-23(39)17(3)32(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-15,17-19,23,28-29,32,39-44H,1-8H3,(H,37,46)/p-1/b10-9+,13-12+,16-11-/t15-,17+,18+,19+,23-,28-,29+,32+,36-/m0/s1 C[C@H]1\C=C\C=C(C)/C(=O)Nc2cc(O)c3c4C(=O)[C@](C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O chebi:84572 OBIXNJCNRZELPA-FFICIXETSA-M MNXM5495 AminoDAHP C7H12NO9P -2 285.1463 InChI=1S/C7H14NO9P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,10-11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2 [NH3+]C(CC(=O)C([O-])=O)C(O)C(O)COP([O-])([O-])=O chebi:29512 ZGCVXINXGQLNFK-UHFFFAOYSA-L MNXM5496 3,4-Dihydroxy-3,4-dihydro-9-fluorenone C13H10O3 0 214.2167 InChI=1S/C13H10O3/c14-10-6-5-9-11(13(10)16)7-3-1-2-4-8(7)12(9)15/h1-6,10,13-14,16H OC1C=CC2=C(C1O)c1ccccc1C2=O chebi:27473 NAUFEDHPWOGKDO-UHFFFAOYSA-N MNXM5497 3,4-dihydroxyfluorene C13H10O2 0 198.2173 InChI=1S/C13H10O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,14-15H,7H2 Oc1ccc2Cc3ccccc3-c2c1O chebi:28752 OOGFPMKHMOAMMY-UHFFFAOYSA-N MNXM5499 3,5-Dichloro-2-methylmuconate C7H4Cl2O4 -2 223.011 InChI=1S/C7H6Cl2O4/c1-3(6(10)11)4(8)2-5(9)7(12)13/h2H,1H3,(H,10,11)(H,12,13)/p-2/b4-3+,5-2+ C\C(C([O-])=O)=C(/Cl)\C=C(\Cl)C([O-])=O chebi:81654 NWPNKOYCKBKKCL-JWVZGZSZSA-L MNXM5500 3,6-dichlorocatechol C6H3Cl2O2 -1 177.993 InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H/p-1 Oc1c(Cl)ccc(Cl)c1[O-] chebi:77767 OLCABUKQCUOXNU-UHFFFAOYSA-M MNXM5501 Anhydroglycinol C15H10O4 0 254.2375 InChI=1S/C15H10O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,16-17H,7H2 Oc1ccc2-c3oc4cc(O)ccc4c3COc2c1 chebi:2727 WYIDBNAGSMCMET-UHFFFAOYSA-N MNXM5502 3-(2-methylthioethyl)malate C7H10O5S -2 206.217 InChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 CSCCC(C(O)C([O-])=O)C([O-])=O chebi:133497 UZRMQJKPFRLIDG-UHFFFAOYSA-L MNXM5503 3-(3-methylthio)propylmalate C8H12O5S -2 220.244 InChI=1S/C8H14O5S/c1-14-4-2-3-5(7(10)11)6(9)8(12)13/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/p-2 CSCCCC(C(O)C([O-])=O)C([O-])=O chebi:133501 SQXVIIOPMYSNCP-UHFFFAOYSA-L MNXM5504 3-(3,4-dihydroxypyridin-1-yl)-L-alanine C8H10N2O4 0 198.176 InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5H,3,9H2,(H2,12,13,14)/t5-/m0/s1 [NH3+][C@@H](C[n+]1ccc(O)c([O-])c1)C([O-])=O chebi:77848 PWDJFVLCTVHYOX-YFKPBYRVSA-N MNXM5505 3-(4'-Methylthio)butylmalic acid C9H14O5S -2 234.271 InChI=1S/C9H16O5S/c1-15-5-3-2-4-6(8(11)12)7(10)9(13)14/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)/p-2 CSCCCCC(C(O)C([O-])=O)C([O-])=O chebi:80967 ZIZLDVKLMYVMNX-UHFFFAOYSA-L MNXM5506 3-(5'-Methylthio)pentylmalic acid C10H16O5S -2 248.297 InChI=1S/C10H18O5S/c1-16-6-4-2-3-5-7(9(12)13)8(11)10(14)15/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)/p-2 CSCCCCCC(C(O)C([O-])=O)C([O-])=O chebi:80970 YBISUHXEJDGADQ-UHFFFAOYSA-L MNXM5507 3-(6'-Methylthio)hexylmalic acid C11H18O5S -2 262.324 InChI=1S/C11H20O5S/c1-17-7-5-3-2-4-6-8(10(13)14)9(12)11(15)16/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)/p-2 CSCCCCCCC(C(O)C([O-])=O)C([O-])=O chebi:80973 LQQZHLHCFSCJCU-UHFFFAOYSA-L MNXM5508 3-(7'-Methylthio)heptylmalic acid C12H20O5S -2 276.35 InChI=1S/C12H22O5S/c1-18-8-6-4-2-3-5-7-9(11(14)15)10(13)12(16)17/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17)/p-2 CSCCCCCCCC(C(O)C([O-])=O)C([O-])=O chebi:80976 SXLJFGXGVBWOOB-UHFFFAOYSA-L MNXM5509 2,3-Dihydroxy-2'-carboxybiphenyl C13H9O4 -1 229.2087 InChI=1S/C13H10O4/c14-11-7-3-6-9(12(11)15)8-4-1-2-5-10(8)13(16)17/h1-7,14-15H,(H,16,17)/p-1 Oc1cccc(c1O)-c1ccccc1C([O-])=O chebi:80406 ZEPICJFODWLEJX-UHFFFAOYSA-M MNXM5510 3-acylpyruvate C4H2O4R -1 [O-]C(=O)C(=O)CC([*])=O chebi:57278 MNXM5511 Aminofructose 6-phosphate C6H13NO8P -1 258.1436 InChI=1S/C6H14NO8P/c7-5-4(9)3(1-14-16(11,12)13)15-6(5,10)2-8/h3-5,8-10H,1-2,7H2,(H2,11,12,13)/p-1/t3-,4-,5+,6?/m1/s1 [NH3+][C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC1(O)CO chebi:31203 KYORZMSTOXVELJ-VRPWFDPXSA-M MNXM5512 3-Amino-4,7-dihydroxy-8-chlorocoumarin C9H4ClNO4 -2 225.586 InChI=1S/C9H6ClNO4/c10-5-4(12)2-1-3-7(13)6(11)9(14)15-8(3)5/h1-2,12-13H,11H2/p-2 Nc1c([O-])c2ccc([O-])c(Cl)c2oc1=O chebi:31105 IUKNBHUPGHNINH-UHFFFAOYSA-L MNXM5513 3-amino-4-hydroxybenzoate C7H6NO3 -1 152.128 InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)/p-1 Nc1cc(ccc1O)C([O-])=O chebi:60005 MRBKRZAPGUCWOS-UHFFFAOYSA-M MNXM5514 3-beta-D-Galactosyl-4-beta-D-galactosyl-O-beta-D-xylosylprotein C21H34N2O17R2 0 NA seed:cpd12629 MNXM5516 3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate C58H87O4 -1 848.3095 InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/p-1/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O chebi:62796 WCQCNOIKXGNDLX-RDSVHMIISA-M MNXM5517 3-Dimethylallyl-4-hydroxybenzaldehyde C12H13O2 -1 189.231 InChI=1S/C12H14O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h3-4,6-8,14H,5H2,1-2H3/p-1 CC(C)=CCc1cc(C=O)ccc1[O-] chebi:31110 XHFURSFUHFDPTB-UHFFFAOYSA-M MNXM5518 3-dimethylallyl-4-hydroxyphenylpyruvate C14H15O4 -1 247.267 InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)/p-1 CC(C)=CCc1cc(CC(=O)C([O-])=O)ccc1O chebi:74408 VRMYGSOHQOAIFX-UHFFFAOYSA-M MNXM5520 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA C31H48N7O18P3S -4 931.737 InChI=1S/C31H52N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18-20,23-25,29,39,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t18?,19?,20-,23-,24-,25?,29-/m1/s1 CC(C)C(=C)CC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:29478 LQMGDAUBYDSVAK-XDQFSKGCSA-J MNXM5521 3-Hydroxy-2-naphthoate C11H7O3 -1 187.172 InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)/p-1 Oc1cc2ccccc2cc1C([O-])=O chebi:80383 ALKYHXVLJMQRLQ-UHFFFAOYSA-M MNXM5522 3-Hydroxy-5-methylhex-4-enoyl-CoA C28H42N7O18P3S -4 889.658 InChI=1S/C28H46N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,16-17,21-23,27,36,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t16?,17-,21-,22-,23?,27-/m1/s1 CC(C)=CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:80512 OLZYNLSKRKFUJC-GPZVIVARSA-J MNXM5523 3-hydroxy-5-oxohexanoate C6H9O4 -1 145.1338 InChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/p-1 CC(=O)CC(O)CC([O-])=O chebi:20051 APWDZEIBFNZVND-UHFFFAOYSA-M MNXM5524 3-hydroxy-5-oxohexanoyl-CoA C27H40N7O19P3S -4 891.63 InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-4/t15?,16-,20-,21-,22+,26-/m1/s1 CC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:20052 LTOOEXBCTAXFSU-SNIDVWGTSA-J MNXM5525 3-Hydroxyechinenone C40H54O2 0 566.8556 InChI=1S/C40H54O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-21,23-26,37,41H,15,22,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+/t37-/m0/s1 C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C chebi:80215 DFNMSBYEEKBETA-JZLJSYQFSA-N MNXM5527 3-Hydroxyvalproic acid C8H15O3 -1 159.2034 InChI=1S/C8H16O3/c1-3-5-6(8(10)11)7(9)4-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)/p-1 CCCC(C(O)CC)C([O-])=O chebi:80637 LLPFTSMZBSRZDV-UHFFFAOYSA-M MNXM5528 3-methylquinolin-2(1H)-one C10H9NO 0 159.1846 InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12) Cc1cc2ccccc2[nH]c1=O chebi:20114 POYSUXIHCXBJPN-UHFFFAOYSA-N MNXM5530 3-sulfomuconic acid C6H3O7S -3 219.15 InChI=1S/C6H6O7S/c7-5(8)2-1-4(3-6(9)10)14(11,12)13/h1-3H,(H,7,8)(H,9,10)(H,11,12,13)/p-3/b2-1-,4-3+ [H]\C(=C(/[H])\C(=C(\[H])C([O-])=O)\S([O-])(=O)=O)C([O-])=O chebi:27942 WEJLTUKIYDTEKT-BXTBVDPRSA-K MNXM5531 34a-Deoxy-rifamycin W C35H44NO10 -1 638.7251 InChI=1S/C35H45NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-20,27-28,30-31,38-39,41-44H,1-8H3,(H,36,46)/p-1/b10-9+,15-11-,17-12+/t14-,16-,18+,19+,20+,27-,28-,30+,31+/m0/s1 C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O chebi:34349 VFGOUSMZKMNRLA-CVQHHNHTSA-M MNXM5532 3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al C21H32O5 0 364.4758 InChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-17,19,22,24-25H,2-10H2,1H3/t12-,13-,14+,15+,16-,17+,19-,20+,21-/m1/s1 [H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C)C=O chebi:1684 YWTDWORQGPLRLL-RXKIGOLRSA-N MNXM5533 3alpha,12alpha-dihydroxy-5beta-chol-6-en-24-oic acid C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,14-21,25-26H,4,7-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])C=C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O chebi:73926 LNOFKAWCANXKAC-LLQZFEROSA-M MNXM5534 4,4-dimethyl-5alpha-cholest-8-en-3beta-ol C29H50O 0 414.7067 InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCCC(C)C chebi:87044 FYHRVINOXYETMN-QGBOJXOESA-N MNXM5535 4-(1-hydroxyethyl)phenol C8H10O2 0 138.1638 InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3 CC(O)c1ccc(O)cc1 chebi:31042 PMRFBLQVGJNGLU-UHFFFAOYSA-N MNXM5536 4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acid C14H9O4 -1 241.2194 InChI=1S/C14H10O4/c15-12(14(17)18)6-5-11-7-9-3-1-2-4-10(9)8-13(11)16/h1-8,16H,(H,17,18)/p-1/b6-5+ Oc1cc2ccccc2cc1\C=C\C(=O)C([O-])=O chebi:80381 LVEQUEJWJRJCST-AATRIKPKSA-M MNXM5537 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one C10H13N3O2 0 207.2291 InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3 CN(CCCC(=O)c1cccnc1)N=O chebi:32692 FLAQQSHRLBFIEZ-UHFFFAOYSA-N MNXM5539 4-amino-2-hydroxylamino-6-nitrotoluene C7H9N3O3 0 183.1647 InChI=1S/C7H9N3O3/c1-4-6(9-11)2-5(8)3-7(4)10(12)13/h2-3,9,11H,8H2,1H3 Cc1c(NO)cc(N)cc1[N+]([O-])=O chebi:20307 VQMWRUKXHJGSIE-UHFFFAOYSA-N MNXM5540 4-Bromocatechol C6H5BrO2 0 189.007 InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H Oc1ccc(Br)cc1O chebi:34388 AQVKHRQMAUJBBP-UHFFFAOYSA-N MNXM5541 4-Hydroxyifosfamide C7H15Cl2N2O3P 0 277.085 InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13) OC1CCOP(=O)(NCCCl)N1CCCl chebi:80560 JHUJMHKRHQPBRG-UHFFFAOYSA-N MNXM5542 4-O-phosphohygromycin B C20H39N3O16P 1 608.5074 InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20-/m1/s1 C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@H]23)O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1OP([O-])([O-])=O chebi:59917 SYTZKXOAVUXHFS-DMVNDESQSA-O MNXM5545 (4S)-Limonene-1,2-epoxide C10H16O 0 152.2334 InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m0/s1 CC(=C)[C@H]1CCC2(C)OC2C1 chebi:82206 CCEFMUBVSUDRLG-IDKOKCKLSA-N MNXM5548 5,6-Dichloro-1,3-cyclohexadiene C6H6Cl2 0 149.018 InChI=1S/C6H6Cl2/c7-5-3-1-2-4-6(5)8/h1-6H ClC1C=CC=CC1Cl chebi:1997 JUIXSAKXHQVSIM-UHFFFAOYSA-N MNXM5549 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate C10H7NO7 -2 253.1662 InChI=1S/C10H9NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h3H,1-2H2,(H,15,16)(H,17,18)(H2,11,13,14)/p-2 Oc1cc([nH]c(=O)c1CCC(=O)C([O-])=O)C([O-])=O chebi:2013 VWBAKCRPXQBUFQ-UHFFFAOYSA-L MNXM5550 (8Z,11Z)-5-(pentadeca- 8,11,14-trien-1-yl)resorcinol-3-methyl ether C22H32O2 0 328.4883 InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(18-20)24-2/h3,5-6,8-9,17-19,23H,1,4,7,10-16H2,2H3/b6-5-,9-8- COc1cc(O)cc(CCCCCCC\C=C/C\C=C/CC=C)c1 chebi:52681 GKGSHNPKQBMHTD-AFJQJTPPSA-N MNXM5551 5-Dehydroavenasterol C29H46O 0 410.6749 InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10-11,19-20,23,25-27,30H,8-9,12-18H2,1-6H3/b21-7-/t20-,23+,25?,26?,27?,28+,29-/m1/s1 C\C=C(\CC[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C chebi:80097 XPRWWANUPMYKMF-UUHDPGOWSA-N MNXM5552 AminoDHQ C7H11NO5 0 189.1659 InChI=1S/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/t3-,5+,7-/m1/s1 [NH3+][C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O chebi:29513 WEKGHNWYEFXAQP-SYTVJDICSA-N MNXM5553 5-deoxy-5-amino-3-dehydroshikimate C7H9NO4 0 171.1507 InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1 [NH3+][C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O chebi:71963 NTKDYXWKDJOXSZ-XINAWCOVSA-N MNXM5554 5-deoxy-alpha-D-ribose 1-phosphate C5H9O7P -2 212.0956 InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/p-2/t2-,3-,4-,5-/m1/s1 C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O chebi:58749 XXQFKXPJJNBLSU-TXICZTDVSA-L MNXM5557 5-hydroxyxanthotoxin C12H7O5 -1 231.1815 InChI=1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3/p-1 COc1c2occc2c([O-])c2ccc(=O)oc12 chebi:78326 XPFCGZWOHNGDSP-UHFFFAOYSA-M MNXM5558 5-Methyl-3-oxo-4-hexenoyl-CoA C28H40N7O18P3S -4 887.642 InChI=1S/C28H44N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,17,21-23,27,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,21-,22-,23?,27-/m1/s1 CC(C)=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:80514 ZFKZVSUJTDSJEY-AXEMQUGESA-J MNXM5559 5-Methyl-pyrrole-2-carboxyl-[pcp] C6H6NOSR 0 Cc1ccc([nH]1)C(=O)S[*] chebi:31137 MNXM5560 5-Methylhex-4-enoyl-CoA C28H42N7O17P3S -4 873.658 InChI=1S/C28H46N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h6,14-15,17,21-23,27,38-39H,5,7-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,21-,22-,23?,27-/m1/s1 CC(C)=CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:80513 BEYYLHUMFMWPLH-AXEMQUGESA-J MNXM5561 5-oxoprolyl-peptide chebi:17480 MNXM5562 5alpha-Dihydrodeoxycorticosterone C21H32O3 0 332.477 InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15-,16-,17-,18+,20-,21-/m0/s1 [H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C chebi:81468 USPYDUPOCUYHQL-KVHKMPIWSA-N MNXM5563 6,7,4'-trihydroxyflavanone C15H12O5 0 272.2528 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-5,7,14,16,18-19H,6H2 Oc1ccc(cc1)C1CC(=O)c2cc(O)c(O)cc2O1 chebi:78026 UABMFOBSIHSWFQ-UHFFFAOYSA-N MNXM5564 6-chloro-1,3,5-triazine-2,4-diamine C3H4ClN5 0 145.55 InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9) Nc1nc(N)nc(Cl)n1 chebi:27726 FVFVNNKYKYZTJU-UHFFFAOYSA-N MNXM5566 6-hydroxy-3-isopropenylheptanoate C10H17O3 -1 185.2407 InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1 CC(O)CCC(CC([O-])=O)C(C)=C chebi:64224 NQYDFAGFKCSWGI-UHFFFAOYSA-M MNXM5567 6-hydroxymelatonin C13H16N2O3 0 248.2777 InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16) COc1cc2c(CCNC(C)=O)c[nH]c2cc1O chebi:2198 OMYMRCXOJJZYKE-UHFFFAOYSA-N MNXM5568 6-Mercaptopurine ribonucleoside 5'-diphosphate C10H11N4O10P2S -3 441.229 InChI=1S/C10H14N4O10P2S/c15-6-4(1-22-26(20,21)24-25(17,18)19)23-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,11,12,27)(H2,17,18,19)/p-3/t4-,6-,7-,10-/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c(S)ncnc12 chebi:80610 MHJZYMCYLFGDRD-KQYNXXCUSA-K MNXM5569 6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol C38H58O3 0 562.8653 InChI=1S/C38H58O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,39-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+ COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O chebi:61473 ATQQULXELMEJIX-NSUIJKAQSA-N MNXM5572 6-oxocyclohex-1-ene-1-carbonyl-CoA C28H38N7O18P3S -4 885.626 InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O chebi:76526 QFOMSXVUILWRSA-TYHXJLICSA-J MNXM5573 6-Phosphogluco-Amylopectins NA seed:cpd22190 MNXM5574 6-Thioguanosine monophosphate C10H12N5O7PS -2 377.271 InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H2,18,19,20)(H3,11,13,14,24)/p-2/t3-,5-,6-,9-/m1/s1 Nc1nc(=S)c2ncn([C@@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2[nH]1 chebi:80613 BPZXYEUJBFHASJ-UUOKFMHZSA-L MNXM5576 7,8-dihydromonapterin 3'-triphosphate C9H12N5O13P3 -4 491.1408 InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6-/m0/s1 Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O chebi:61186 DGGUVLXVLHAAGT-NJGYIYPDSA-J MNXM5578 7-deoxyloganate C16H23O9 -1 359.349 InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/p-1/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1 [H][C@]12CC[C@H](C)[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O chebi:76844 DSXFHNSGLYXPNG-YDYVGBNJSA-M MNXM5580 7-hydroxy-2',4',5'-trimethoxyisoflavone C18H15O6 -1 327.3086 InChI=1S/C18H16O6/c1-21-14-8-17(23-3)16(22-2)7-12(14)13-9-24-15-6-10(19)4-5-11(15)18(13)20/h4-9,19H,1-3H3/p-1 COc1cc(OC)c(cc1OC)-c1coc2cc([O-])ccc2c1=O chebi:80369 IXZYJZHCXHSCDY-UHFFFAOYSA-M MNXM5581 7-methoxyisoflavone C16H12O3 0 252.2647 InChI=1S/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3 COc1ccc2c(c1)occ(-c1ccccc1)c2=O chebi:12257 IECSQLKWZBEUGA-UHFFFAOYSA-N MNXM5582 7-O-(beta-D-apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone C26H27O14 -1 563.4847 InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-29,31-35H,8-10H2/p-1/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1 OC[C@H]1O[C@@H](Oc2cc3oc(cc([O-])c3c(=O)c2)-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O chebi:77640 LXMDJNZIPXDDPK-YRCFQSNFSA-M MNXM5583 7beta-hydroxytaxusin C28H40O9 0 520.6118 InChI=1S/C28H40O9/c1-13-20-10-19-11-21(34-15(3)29)14(2)24(27(19,7)8)25(36-17(5)31)26(37-18(6)32)28(20,9)23(33)12-22(13)35-16(4)30/h19-23,25-26,33H,1,10-12H2,2-9H3/t19-,20-,21+,22+,23+,25-,26+,28+/m1/s1 [H][C@@]1(C[C@@]2([H])C[C@]3([H])C(=C)[C@H](C[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O chebi:63665 CNURLWAZNDLNMK-CNZAUHOSSA-N MNXM5584 8,8a-Deoxyoleandolide C20H36O6 0 372.4962 InChI=1S/C20H36O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h9-15,17-19,22-24H,8H2,1-7H3/t9-,10+,11+,12+,13-,14-,15-,17+,18+,19+/m1/s1 C[C@H]1C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O chebi:29504 OLPAVFVRSHWADO-KYEFFAPUSA-N MNXM5585 9,10-epoxy-18-hydroxyoctadecanoic acid C18H33O4 -1 313.4528 InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/p-1 OCCCCCCCCC1OC1CCCCCCCC([O-])=O chebi:133381 ITTPZDMHCNGAGQ-UHFFFAOYSA-M MNXM5586 (9R,10S)-9,10-epoxy-9,10-dihydrophenanthrene C14H10O 0 194.2286 InChI=1S/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H/t13-,14+ O1[C@H]2[C@@H]1c1ccccc1-c1ccccc21 chebi:27950 PXPGRGGVENWVBD-OKILXGFUSA-N MNXM5588 [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylbutanoyl)dihydrolipoyllysine C13H24NO2S2R 0 CC[C@H](C)C(=O)SCCC(S)CCCCC(=O)N[*] chebi:80224 MNXM5589 S(8)-(3-methylbutanoyl)dihydrolipoamide C13H25NO2S2 0 291.473 InChI=1S/C13H25NO2S2/c1-10(2)9-13(16)18-8-7-11(17)5-3-4-6-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15) CC(C)CC(=O)SCCC(S)CCCCC(N)=O chebi:27462 KMUSXGCRMMQDBP-UHFFFAOYSA-N MNXM5590 [Dihydrolipoyllysine-residue succinyltransferase] S-succinyldihydrolipoyllysine C12H19NO4S2R -1 [O-]C(=O)CCC(=O)SCCC(S)CCCCC(=O)N[*] chebi:80403 MNXM5594 CPD-504 NA seed:cpd24552 MNXM5598 achilleol B C30H50O 0 426.7174 InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,25-27,31H,3,9,11-20H2,1-2,4-8H3/b21-10+/t25-,26+,27+,30+/m1/s1 [H][C@@]1(CC\C(C)=C\CCC2=C(C)CC[C@@]3(C)CCC(C)(C)C[C@@]23[H])C(=C)CC[C@H](O)C1(C)C chebi:63461 OPDQSNQDIGJUIR-FEHKDBFISA-N MNXM5599 Acyl phosphatidylglycerol (E.coli) C2829H5272O550P50 -50 NA bigg:apg_EC NA MNXM5602 Adenosylcobalamin-HBI C70CoH96N18O18P 0 1566 NA seed:cpd15834 MNXM5604 Adrenosterone C19H24O3 0 300.3921 InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:2495 RZRPTBIGEANTGU-IRIMSJTPSA-N MNXM5607 (8Z,11Z,14Z)-eicosatrienoate C20H33O2 -1 305.4754 InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12- CCCCC\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O chebi:71589 HOBAELRKJCKHQD-QNEBEIHSSA-M MNXM5608 all-cis-octadeca-6,9,12,15-tetraenoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-,13-12- CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC([O-])=O chebi:32389 JIWBIWFOSCKQMA-LTKCOYKYSA-M MNXM5609 all-trans-dehydroretinal C20H26O 0 282.4198 InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C\C(\C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C)=C/C=O chebi:28537 QHNVWXUULMZJKD-OVSJKPMPSA-N MNXM5611 alpha,beta-Dihydroxyethyl-TPP C14H20N4O9P2S -2 482.344 InChI=1S/C14H22N4O9P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)7-19)18(8)6-10-5-16-9(2)17-13(10)15/h5,11,19-20H,3-4,6-7H2,1-2H3,(H4-,15,16,17,21,22,23,24,25)/p-2 Cc1c(CCOP([O-])(=O)OP([O-])([O-])=O)sc(C(O)CO)[n+]1Cc1cnc(C)nc1N chebi:32317 IVZLQSNMVFZOLQ-UHFFFAOYSA-L MNXM5612 alpha-Aminoadipoyl-S-acyl enzyme C6H10NO3SR 0 [NH3+][C@@H](CCCC(=O)S[*])C([O-])=O chebi:10211 MNXM5613 alpha-aminopropionitrile C3H6N2 0 70.0931 InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3 CC(N)C#N chebi:27959 UAMZETBJZRERCQ-UHFFFAOYSA-N MNXM5614 alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group C20H34NO15R 0 CC(=O)N[C@H]1C(-*)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O chebi:17785 MNXM5615 alpha-D-glucosyl di-trans,octa-cis-undecaprenyl diphosphate C61H100O12P2 -2 1087.3881 InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61-/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:61254 WADQQVAMGZIDFQ-ZMDJJFASSA-L MNXM5616 alpha-longipinene C15H24 0 204.3511 InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3 CC1=CCC2C3C1C2(C)CCCC3(C)C chebi:62753 HICYDYJTCDBHMZ-UHFFFAOYSA-N MNXM5617 alpha-maltose 1-phosphate C12H21O14P -2 420.2616 InChI=1S/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O chebi:63576 VRKQBSISJQUWFI-QUYVBRFLSA-L MNXM5618 alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11')-N-acylsphing-4-enine C78H127N5O47R -3 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]2NC(C)=O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:78447 MNXM5620 Anhydrorhodovibrin C41H58O 0 566.8986 InChI=1S/C41H58O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-22,24-32H,14,23,33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C chebi:80148 OCDSWQXGIQUZCF-AGVJHCIFSA-N MNXM5622 Anteisoheptadecanoyllipoteichoic acid (n=24), linked, unsubstituted C121H236O135P24 -24 4592 NA seed:cpd15750 MNXM5623 Anteisopentadecanoyllipoteichoic acid (n=24), linked, unsubstituted C117H228O135P24 -24 4536 NA seed:cpd15753 MNXM5624 an anthocyanidin 3-O-beta-D-glucoside C21H19O10R2 1 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:16307 MNXM5625 archaetidylserine C46H77NO8P -1 803.0798 InChI=1S/C46H78NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h17-18,21-22,25-26,29-30,44-45H,11-16,19-20,23-24,27-28,31-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/b38-21+,39-22+,40-25+,41-26+,42-29+,43-30+/t44-,45-/m0/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:71517 UPNGZNGTSDAVMT-JAQDALRISA-M MNXM5626 Avermectin B1a aglycone C34H48O8 0 584.7401 InChI=1S/C34H48O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-31,35-36,38H,7,12,16-18H2,1-6H3/b9-8+,21-11+,24-10+/t19?,20-,22-,25+,26-,27-,28-,29+,30+,31+,33+,34+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(O4)O[C@H](C(C)CC)[C@@H](C)C=C5)OC(=O)[C@H](C=C(C)[C@H]1O)[C@@]23O chebi:29535 XLEUIYGDSWMLCR-NIDSZCIBSA-N MNXM5627 Avermectin B1b aglycone C33H46O8 0 570.7135 InChI=1S/C33H46O8/c1-18(2)29-21(5)12-13-32(41-29)16-25-15-24(40-32)11-10-20(4)27(34)19(3)8-7-9-23-17-38-30-28(35)22(6)14-26(31(36)39-25)33(23,30)37/h7-10,12-14,18-19,21,24-30,34-35,37H,11,15-17H2,1-6H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27-,28+,29+,30+,32+,33+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(O4)O[C@H](C(C)C)[C@@H](C)C=C5)OC(=O)[C@H](C=C(C)[C@H]1O)[C@@]23O chebi:29538 IVLVHFFFOVKPKM-XMGCMGKSSA-N MNXM5628 Avermectin B2a aglycone C34H50O9 0 602.7554 InChI=1S/C34H50O9/c1-7-18(2)30-22(6)27(35)16-33(43-30)15-25-14-24(42-33)12-11-20(4)28(36)19(3)9-8-10-23-17-40-31-29(37)21(5)13-26(32(38)41-25)34(23,31)39/h8-11,13,18-19,22,24-31,35-37,39H,7,12,14-17H2,1-6H3/b9-8+,20-11+,23-10+/t18?,19-,22-,24+,25-,26-,27-,28-,29+,30+,31+,33-,34+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@H](O5)C(C)CC)O4)OC(=O)[C@H](C=C(C)[C@H]1O)[C@@]23O chebi:29541 OHOQCCGOWLRCOH-BWHVHRGVSA-N MNXM5629 Avermectin B2b aglycone C33H48O9 0 588.7288 InChI=1S/C33H48O9/c1-17(2)29-21(6)26(34)15-32(42-29)14-24-13-23(41-32)11-10-19(4)27(35)18(3)8-7-9-22-16-39-30-28(36)20(5)12-25(31(37)40-24)33(22,30)38/h7-10,12,17-18,21,23-30,34-36,38H,11,13-16H2,1-6H3/b8-7+,19-10+,22-9+/t18-,21-,23+,24-,25-,26-,27-,28+,29+,30+,32-,33+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@H](O5)C(C)C)O4)OC(=O)[C@H](C=C(C)[C@H]1O)[C@@]23O chebi:29544 CZMBJLNTFCNLGQ-QJEXIZKGSA-N MNXM5630 avermitilol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-9-5-6-11(16)15(4)8-7-10-13(12(9)15)14(10,2)3/h9-13,16H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,15-/m1/s1 [H][C@]12[C@H]3[C@@H](CC[C@]1(C)[C@@H](O)CC[C@H]2C)C3(C)C chebi:63702 BLGPPSRDEKNCLT-CDWXYHGHSA-N MNXM5632 baruol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1 [H][C@@]12CC[C@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C chebi:63712 XJJAVFWIAXATMT-KNUFMLCHSA-N MNXM5634 Basic-Amino-Acids NA seed:cpd22440 MNXM5635 2-benzoylsuccinyl-CoA C32H39N7O20P3S -5 966.676 InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t18?,19-,24-,25-,26+,30-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC([O-])=O)C(=O)c1ccccc1 chebi:28882 SGNPJINSCKFITG-IHEBCORQSA-I MNXM5636 beta-D-allofuranose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1 [H][C@@]1(O[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO chebi:50256 AVVWPBAENSWJCB-AIECOIEWSA-N MNXM5638 beta-D-Galp-(1->3)-D-GalpNAc C14H25NO11 0 383.3484 InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14+/m1/s1 CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chebi:546807 HMQPEDMEOBLSQB-UITYFYQISA-N MNXM5639 beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-di-trans,octa-cis-undecaprenol C67H110O17P2 -2 1249.5287 InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(46-69)81-67)82-66-63(73)61(71)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,13-22,24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O chebi:61247 HHYLATBINJGPSB-DJAXFCFISA-L MNXM5640 beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp C18H32O15 0 488.4377 InChI=1S/C18H32O15/c1-4-14(32-18-11(25)9(23)7(21)5(2-19)31-18)10(24)12(26)17(29-4)33-15-8(22)6(3-20)30-16(28)13(15)27/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13+,14-,15-,16?,17-,18-/m0/s1 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:134389 CWVRQJBCBCTFLT-CIVPZROJSA-N MNXM5641 beta-Hydroxy-L-tyrosyl-[pcp] C9H11NO3SR 1 [NH3+][C@@H](C(O)c1ccc(O)cc1)C(=O)S[*] chebi:32324 MNXM5642 beta-Keto-L-tyrosyl-[pcp] C9H8NO3SR 0 N[C@H](C(=O)S[*])C(=O)c1ccc(O)cc1 chebi:32326 MNXM5643 bicyclogermacrene C15H24 0 204.3511 InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m1/s1 C\C1=C/CC\C(C)=C\[C@H]2[C@@H](CC1)C2(C)C chebi:63709 VPDZRSSKICPUEY-JEPMYXAXSA-N MNXM5644 bornane-2,5-dione C10H14O2 0 166.217 InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3 CC1(C)C2CC(=O)C1(C)CC2=O chebi:36775 UDIUFGIXIGLRSM-UHFFFAOYSA-N MNXM5645 bracteatin C15H10O7 0 302.2357 InChI=1S/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H/b12-3- Oc1cc2OC(=Cc3cc(O)c(O)c(O)c3)C(=O)c2c(O)c1 chebi:3163 ACAAVKGSTVOIQB-BASWHVEKSA-N MNXM5646 branched-chain fatty acid chebi:35819 MNXM5647 but-3-yn-1-ol C4H6O 0 70.0898 InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2 OCCC#C chebi:27444 OTJZCIYGRUNXTP-UHFFFAOYSA-N MNXM5649 C15815 chebi:80103 MNXM5650 caffeyl alcohol C9H10O3 0 166.1739 InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2/b2-1+ [H]C(CO)=Cc1ccc(O)c(O)c1 chebi:86071 ZCKDCRKBURQZPT-OWOJBTEDSA-N MNXM5651 camelliol C C30H50O 0 426.7174 InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C chebi:62452 CIDHBCQEXDUWEB-HJSIMFEZSA-N MNXM5652 campest-4-en-3beta-ol C28H48O 0 400.6801 InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,22-26,29H,7-16H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C chebi:18535 CPQUIAPJXYFMHN-PODYLUTMSA-N MNXM5653 carbamazepine C15H12N2O 0 236.2686 InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) NC(=O)N1c2ccccc2C=Cc2ccccc12 chebi:3387 FFGPTBGBLSHEPO-UHFFFAOYSA-N MNXM5655 Carboxybiotin-carboxyl-carrier protein C18H26N5O6R2S -1 NA seed:cpd12543 MNXM5656 Carboxyphosphamide C7H14Cl2N2O4P -1 292.077 InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(10,14)15-6-1-7(12)13/h1-6H2,(H2,10,14)(H,12,13)/p-1 NP(=O)(OCCC([O-])=O)N(CCCl)CCCl chebi:3410 QLAKAJLYYGOZQL-UHFFFAOYSA-M MNXM5657 Carboxyphosphonopyruvate C4H2O7P -3 193.0299 InChI=1S/C4H5O7P/c5-2(3(6)7)1-12(10,11)4(8)9/h1H2,(H,6,7)(H,8,9)(H,10,11)/p-3 [O-]C(=O)C(=O)CP([O-])(=O)C([O-])=O chebi:81402 YTKWPNBYPYOWCP-UHFFFAOYSA-K MNXM5658 Catharanthine C21H25N2O2 1 337.4349 InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/p+1/t13?,19-,21-/m1/s1 [H][C@]12[N@H+]3CC(C[C@@]1(C(=O)OC)c1[nH]c4ccccc4c1CC3)C=C2CC chebi:3469 CMKFQVZJOWHHDV-BTSGLNRLSA-O MNXM5660 Cathenamine C21H22N2O3 0 350.411 InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/t12-,15-,19-/m0/s1 [H][C@@]12C[C@@]3([H])C(=CN1CCc1c2[nH]c2ccccc12)[C@H](C)OC=C3C(=O)OC chebi:3472 BXTHVTLKWJZGAA-ODYMNIRHSA-N MNXM5661 Cdpdag hs C12H17N3O11P2RCO2R2CO2 NA bigg:cdpdag_hs MNXM5663 alpha-maltotetraose C24H42O21 0 666.5777 InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-/m1/s1 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O chebi:61988 LUEWUZLMQUOBSB-ZLBHSGTGSA-N MNXM5664 cellotriose C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17+,18+/m1/s1 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O chebi:3528 FYGDTMLNYKFZSV-ZWSAEMDYSA-N MNXM5665 Ceramidepentasaccharide NA seed:cpd12832 MNXM5666 chloral hydrate C2H3Cl3O2 0 165.403 InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H OC(O)C(Cl)(Cl)Cl chebi:28142 RNFNDJAIBTYOQL-UHFFFAOYSA-N MNXM5668 Chondroitin-D-glucuronates NA seed:cpd26716 MNXM5669 Chondroitin-N-acetyl-galactosamines NA seed:cpd26718 MNXM5671 Cinchonidinone C19H21N2O 1 293.3823 InChI=1S/C19H20N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18H,1,8,10-12H2/p+1/t13-,14?,18-/m0/s1 [H][C@]1(CC2CC[NH+]1C[C@@H]2C=C)C(=O)c1ccnc2ccccc12 chebi:80767 AEFOLTVWSRMXMW-LWINWCPBSA-O MNXM5672 cis-dihomoaconitic acid C8H7O6 -3 199.1392 InChI=1S/C8H10O6/c9-6(10)3-1-2-5(8(13)14)4-7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b5-4- [O-]C(=O)CCC\C(=C\C([O-])=O)C([O-])=O chebi:72708 WXZASCSXAMHFCX-PLNGDYQASA-K MNXM5673 cis-trihomoaconitic acid C9H9O6 -3 213.1658 InChI=1S/C9H12O6/c10-7(11)4-2-1-3-6(9(14)15)5-8(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b6-5- [O-]C(=O)CCCC\C(=C\C([O-])=O)C([O-])=O chebi:72711 NGULBISQWGMRGK-WAYWQWQTSA-K MNXM5676 cis-3-chloroprop-2-en-1-ol C3H5ClO 0 92.524 InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1- OC\C=C/Cl chebi:28967 HJGHXDNIPAWLLE-UPHRSURJSA-N MNXM5677 cis-caffeate C9H7O4 -1 179.15 InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2- Oc1ccc(\C=C/C([O-])=O)cc1O chebi:58129 QAIPRVGONGVQAS-RQOWECAXSA-M MNXM5678 2,3-cis-dihydroquercetin C15H12O7 0 304.2516 InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1 O[C@@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 chebi:32330 CXQWRCVTCMQVQX-GJZGRUSLSA-N MNXM5679 cis-dodec-5-enoyl-[acyl-carrier protein] C23H41N2O8PRS -1 NA seed:cpd15415 MNXM5682 clavulanate C8H8NO5 -1 198.1534 InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1 [H][C@@]12CC(=O)N1[C@@H](C([O-])=O)\C(O2)=C\CO chebi:487869 HZZVJAQRINQKSD-PBFISZAISA-M MNXM5683 CMP-pseudaminate C22H32N5O15P -2 637.4888 InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-2/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1 [H][C@]1(O[C@](C[C@H](O)[C@@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@@H](NC(C)=O)[C@H](C)O chebi:63680 XTZJKGIMUFZFBV-STPXTTIVSA-L MNXM5684 Co-methyl-Co-5-hydroxybenzimidazolylcob(III)amide C61H87CoN13O15P 0 1332.3285 InChI=1S/C60H86N13O15P.CH3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);1H3;/q;;+2/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 O=C(N)C[C@@H]1[C@]2(CCC(=O)NC[C@H](OP(O[C@H]3[C@@H](O)[C@@H](n4c[n+]([Co-3]567([N+]8=C9C=C%10[N+]5=C(C(C)=C2N6[C@@]1([H])[C@]1(C)[N+]7=C(C(=C8[C@](C)([C@@H]9CCC(N)=O)CC(=O)N)C)[C@H]([C@@]1(CC(=O)N)C)CCC(N)=O)[C@@H](CCC(N)=O)C%10(C)C)C)c1cc(ccc41)O)O[C@@H]3CO)(=O)[O-])C)C chebi:16379 VPKSATWUTVJDMY-CXCINMATSA-L MNXM5686 coenzyme ferredoxin 420-3 C34H38N6O21P -5 897 NA seed:cpd15868 MNXM5687 coenzyme ferredoxin 420-4 C39H44N7O24P -6 1025 NA seed:cpd15869 MNXM5688 coenzyme ferredoxin 420-5 C44H50N8O27P -7 1153 NA seed:cpd15870 MNXM5689 coenzyme ferredoxin 420-6 C49H56N9O30P -8 1281 NA seed:cpd15871 MNXM5691 corrinoid chebi:33913 MNXM5694 Cyanidin 5-O-glucoside C21H19O11 -1 447.3695 InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p-1/t16-,17-,18+,19-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(c([O-])cc23)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80434 PWORRIQTGXEXBH-GQUPQBGVSA-M MNXM5696 Cytochromes-B-Reduced NA seed:cpd26781 MNXM5700 D-lombricine C6H15N4O6P 0 270.1803 InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m1/s1 NC(=[NH2+])NCCOP([O-])(=O)OC[C@@H]([NH3+])C([O-])=O chebi:32969 GSDBGCKBBJVPNC-SCSAIBSYSA-N MNXM5701 D-mannosyl-L-rhamnosyl-(1-O-phosphatidyl)-D-galactose C73H120O21P2 -2 1395.6699 InChI=1S/C73H122O21P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-87-95(83,84)94-96(85,86)93-73-68(82)70(63(77)61(47-75)90-73)92-71-67(81)65(79)69(59(13)88-71)91-72-66(80)64(78)62(76)60(46-74)89-72/h24,26,28,30,32,34,36,38,40,42,44,59-82H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,83,84)(H,85,86)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-,71-,72+,73+/m0/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]3([H])O)[C@@]([H])(O)[C@@]2([H])O)[C@@]1([H])O)=C(\C)CCC=C(C)C chebi:16868 PWFHKWYTYWTQSK-VQWRVLIDSA-L MNXM5702 1D-myo-inositol 1,3-biphosphate C6H10O12P2 -4 336.0861 InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4+,5+,6- O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O chebi:83242 PUVHMWJJTITUGO-FICORBCRSA-J MNXM5703 keto-D-sorbose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1 OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO chebi:13022 BJHIKXHVCXFQLS-PYWDMBMJSA-N MNXM5704 D-tyrosine C9H11NO3 0 181.1885 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 [NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O chebi:58570 OUYCCCASQSFEME-MRVPVSSYSA-N MNXM5705 Protein serine D-xyloside C9H14N2O7R2 0 O[C@@H]1CO[C@@H](OC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@H]1O chebi:8573 MNXM5706 dammara-20,24-diene C30H50 0 410.718 InChI=1S/C30H50/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h11,23-26H,3,9-10,12-20H2,1-2,4-8H3/t23-,24-,25+,26-,28+,29-,30-/m1/s1 [H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]21C)C(=C)CCC=C(C)C chebi:62447 SEXOMBPXHYAKHY-YCJSVCQFSA-N MNXM5707 Deacetyl-[citrate-oxaloacetate-lyase((pro-3S)-CH2COO-->acetate)] NA seed:cpd12631 MNXM5709 deethylatrazine C6H10ClN5 0 187.63 InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) CC(C)Nc1nc(N)nc(Cl)n1 chebi:28212 DFWFIQKMSFGDCQ-UHFFFAOYSA-N MNXM5710 dehydroabietadienol C20H30O 0 286.4516 InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1 [H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CO)C(C)C chebi:52486 WSKGRAGZAQRSED-SLFFLAALSA-N MNXM5712 delphinidin 3,3',5-tri-O-beta-D-glucoside C33H40O22 0 788.6575 InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1 OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:77844 YDAVXGXZAIUFTB-KCRRSQHJSA-N MNXM5713 Delphinidin 3-glucoside 5-caffoyl-glucoside C36H36O20 0 788.659 InChI=1S/C36H36O20/c37-11-24-28(45)30(47)32(49)36(55-24)54-23-10-16-21(52-34(23)14-6-19(41)27(44)20(42)7-14)8-15(38)9-22(16)53-35-33(50)31(48)29(46)25(56-35)12-51-26(43)4-2-13-1-3-17(39)18(40)5-13/h1-10,24-25,28-33,35-37,45-50H,11-12H2,(H5-,38,39,40,41,42,43,44)/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80440 IKPXCKVGTSPZDV-QHVGLBQHSA-N MNXM5714 Delphinidin-3-(p-coumaroyl)-rutinoside-5-glucoside C42H46O23 0 918.8008 InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)cc1 chebi:80430 YLRJRFOZRJMCAN-HELXGBBCSA-N MNXM5716 desmethylxanthohumol C20H19O5 -1 339.3624 InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/p-1/b10-6+ CC(C)=CCc1c(O)cc(O)c(C(=O)\C=C\c2ccc(O)cc2)c1[O-] chebi:134302 FUSADYLVRMROPL-UXBLZVDNSA-M MNXM5718 digalactosylceramide sulfate C31H51NO16SR -1 CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O chebi:28848 MNXM5719 Dihydrogeranylgeranyl diphosphate C20H35O7P2 -3 449.4369 InChI=1S/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,15,19H,6-8,10,12-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,20-15+ CC(CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)CC\C=C(/C)CCC=C(C)C chebi:81090 YJGANOFPASCZBK-VPMBNJIQSA-K MNXM5720 Dihydrozeatin riboside C15H23N5O5 0 353.3736 InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1 CC(CO)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chebi:80498 DBVVQDGIJAUEAZ-YXYADJKSSA-N MNXM5721 all-trans-tridecaprenyl diphosphate C65H105O7P2 -3 1060.4742 InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33+,57-35+,58-37+,59-39+,60-41+,61-43+,62-45+,63-47+,64-49+,65-51+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O chebi:84603 DZNALTJEOIIEJL-IBZXXNHPSA-K MNXM5722 DNA containing guanine C20H26N5O17P3R2 -4 [H]O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O)n1cnc2c1nc(N)[nH]c2=O chebi:4300 MNXM5723 Dodecanoyl-ACP C23H43N2O8PRS -1 NA seed:cpd11468 MNXM5725 Dolglcp U C1085H1780O90P10 NA bigg:dolglcp_U NA MNXM5726 dolichyl N-acetyl-alpha-D-glucosaminyl phosphate C28H49NO9P(C5H8)n -1 chebi:58050 MNXM5727 dopaminoquinone C8H10NO2 1 152.17 InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5H,3-4,9H2/p+1 [NH3+]CCC1=CC(=O)C(=O)C=C1 chebi:74684 PQPXZWUZIOASKS-UHFFFAOYSA-O MNXM5728 dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose C16H22N2O14P2 -2 528.2995 InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,10-,11-,12-,13-/m1/s1 C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:84537 AONILRCSLAIOQE-LREJFELKSA-L MNXM5729 dTDP-beta-D-olivose C16H24N2O14P2 -2 530 NA seed:cpd09196 MNXM5730 dTDP-D-ravidosamine C18H30N3O14P2 -1 574.3906 InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-1/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C chebi:63304 IJJNPDQFXCRKOA-ZESIZBGXSA-M MNXM5731 dTDP-L-4-oxovancosamine C17H26N3O13P2 -1 542.3487 InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-1/t9-,10-,11+,12+,13+,17-/m0/s1 C[C@@H]1O[C@@H](C[C@](C)([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:32334 LXNLHPYBLNFMEH-VRLCQRPESA-M MNXM5733 Eicosanoyl-ACP (n-C20:0) C31H59N2O8PRS NA bigg:arachACP MNXM5735 Elymoclavine C16H19N2O 1 255.3343 InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/p+1/t13-,15-/m1/s1 [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(CO)C[NH+]2C chebi:4777 DAVNRFCJMIONPO-UKRRQHHQSA-O MNXM5736 ent-11beta-hydroxycassa-12,15-diene C20H32O 0 288.4675 InChI=1S/C20H32O/c1-6-14-12-16(21)18-15(13(14)2)8-9-17-19(3,4)10-7-11-20(17,18)5/h6,12-13,15-18,21H,1,7-11H2,2-5H3/t13-,15-,16-,17-,18+,20-/m1/s1 [H][C@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])[C@H](O)C=C(C=C)[C@H]2C chebi:63662 QVNGTMWSHFUMFR-UKQDEDAGSA-N MNXM5737 ent-2alpha-hydroxyisokaurene C20H32O 0 288.4675 InChI=1S/C20H32O/c1-13-9-20-8-7-16-18(2,3)11-15(21)12-19(16,4)17(20)6-5-14(13)10-20/h9,14-17,21H,5-8,10-12H2,1-4H3/t14-,15-,16-,17+,19-,20-/m1/s1 [H][C@@]12CC[C@@H]3C[C@@]1(CC[C@]1([H])C(C)(C)C[C@@H](O)C[C@@]21C)C=C3C chebi:63642 KMRGROLDAASNIW-JGFIGGHZSA-N MNXM5738 ergosta-5,7,24(28)-trien-3beta-ol C28H44O 0 396.6484 InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C chebi:52972 ZEPNVCGPJXYABB-LOIOQLKMSA-N MNXM5739 ergosteryl ester C29H43O2R 0 [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC([*])=O)[C@H](C)\C=C\[C@H](C)C(C)C chebi:52320 MNXM5740 erythronolide B C21H38O7 0 402.5222 InChI=1S/C21H38O7/c1-8-15-11(3)17(23)12(4)16(22)10(2)9-21(7,27)19(25)13(5)18(24)14(6)20(26)28-15/h10-15,17-19,23-25,27H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,17+,18+,19-,21-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C chebi:27977 ZFBRGCCVTUPRFQ-HWRKYNCUSA-N MNXM5741 fa11coa C38H65N7O17P3S -3 1016 NA seed:cpd11432 MNXM5742 fa12coa C38H65N7O17P3S -3 1016 NA seed:cpd11434 MNXM5743 fa1coa C35H59N7O17P3S -3 974 NA seed:cpd11435 MNXM5744 fa3coa C36H61N7O17P3S -3 988 NA seed:cpd11437 MNXM5745 fa4coa C36H61N7O17P3S -3 988 NA seed:cpd11439 MNXM5746 fa6coa C37H63N7O17P3S -3 1002 NA seed:cpd11441 MNXM5748 ferric 2,3-dihydroxybenzoylserine C30H29FeN3O16 6 743.403 InChI=1S/C30H29N3O16.Fe/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39;/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45);/q;+6 [Fe+6].OCC(N=C(O)c1cccc(O)c1O)C(=O)OCC(N=C(O)c1cccc(O)c1O)C(=O)OCC(N=C(O)c1cccc(O)c1O)C(O)=O seed:cpd15460 IHUQSEJNRLOEKL-UHFFFAOYSA-N MNXM5749 ferricytochrome chebi:15719 MNXM5750 ferrocytochrome chebi:15983 MNXM5752 FeS-Proteins-Reduced NA seed:cpd27064 MNXM5753 a flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside] C27H25O12R5 0 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc([*])cc([*])c4c3=O)-c3cc([*])c([*])c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O chebi:17952 MNXM5754 flavonol 3-O-glycoside C21H15O8R5 0 OCC1OC(Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)C(O)C(O)C1O chebi:14268 MNXM5756 formononetin 7-O-glucoside-6''-O-malonate C25H23O12 -1 515.4435 InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/p-1/t18-,22-,23+,24-,25-/m1/s1 COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O chebi:80389 RDTAGQKYPGLCBK-GOZZSVHWSA-M MNXM5757 Formylisoglutamine C6H9N2O4 -1 173.1472 InChI=1S/C6H10N2O4/c7-6(12)4(8-3-9)1-2-5(10)11/h3-4H,1-2H2,(H2,7,12)(H,8,9)(H,10,11)/p-1 [H]C(=O)NC(CCC([O-])=O)C(N)=O chebi:80654 WLTXUKAQFBTJKS-UHFFFAOYSA-M MNXM5762 gamma-butyrobetainyl-CoA C28H46N8O17P3S -3 891.696 InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/t17-,21-,22-,23+,27-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C chebi:61513 QAMRRBGWSPTAEJ-SVHODSNWSA-K MNXM5763 gamma-curcumene C15H24 0 204.3511 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14H,5,7,9,11H2,1-4H3/t14-/m1/s1 C[C@H](CCC=C(C)C)C1=CC=C(C)CC1 chebi:63696 NGIVKZGKEPRIGG-CQSZACIVSA-N MNXM5764 gamma-terpinene C10H16 0 136.234 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3 CC(C)C1=CCC(C)=CC1 chebi:10577 YKFLAYDHMOASIY-UHFFFAOYSA-N MNXM5765 GDP-4-dehydro-beta-L-fucose C16H21N5O15P2 -2 585.3111 InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,8+,9+,10+,11-,14+,15+/m0/s1 C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)C1=O chebi:86476 PNHLMHWWFOPQLK-ZQXLIXSRSA-L MNXM5766 geranate C10H15O2 -1 167.2254 InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/p-1/b9-7+ CC(C)=CCC\C(C)=C\C([O-])=O chebi:67260 ZHYZQXUYZJNEHD-VQHVLOKHSA-M MNXM5767 gibberellin A14 aldehyde C20H27O4 -1 331.4265 InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/p-1/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C([O-])=O chebi:29589 YMDYUWHAQBYOMU-HYAYUQHRSA-M MNXM5768 gibberellin A29 C19H23O6 -1 347.3829 InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)C[C@@H](O)C[C@@]21OC3=O chebi:28040 BKBYHSYZKIAJDA-WWSAFQOPSA-M MNXM5770 Glutathione episulfonium ion C12H19N3O6S 0 333.361 InChI=1S/C12H19N3O6S/c13-7(12(20)21)1-2-9(16)15-8(6-22-3-4-22)11(19)14-5-10(17)18/h7-8H,1-6,13H2,(H3-,14,15,16,17,18,19,20,21)/t7-,8-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](C[S+]1CC1)C(=O)NCC([O-])=O)C([O-])=O chebi:34777 PWVNIRRYQGQWMG-YUMQZZPRSA-N MNXM5771 2-S-Glutathionyl acetate C12H17N3O8S -2 363.345 InChI=1S/C12H19N3O8S/c13-6(12(22)23)1-2-8(16)15-7(4-24-5-10(19)20)11(21)14-3-9(17)18/h6-7H,1-5,13H2,(H,14,21)(H,15,16)(H,17,18)(H,19,20)(H,22,23)/p-2/t6-,7-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O chebi:34302 WBINJBFJLWYSJZ-BQBZGAKWSA-L MNXM5772 Glutathionylaminopropylcadaverine C18H38N6O5S 2 450.595 InChI=1S/C18H36N6O5S/c19-7-2-1-3-8-21-9-4-10-22-16(26)11-23-17(27)14(12-30)24-15(25)6-5-13(20)18(28)29/h13-14,21,30H,1-12,19-20H2,(H,22,26)(H,23,27)(H,24,25)(H,28,29)/p+2/t13-,14-/m0/s1 [NH3+]CCCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O chebi:80571 OPWUFXYXNVOKQD-KBPBESRZSA-P MNXM5773 glutinol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1 [H][C@@]12CC[C@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C chebi:63462 HFSACQSILLSUII-ISSAZSKYSA-N MNXM5776 2-methoxyphenol C7H8O2 0 124.1372 InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 COc1ccccc1O chebi:28591 LHGVFZTZFXWLCP-UHFFFAOYSA-N MNXM5777 Guanine10-in-tRNA NA seed:cpd27196 MNXM5779 7dhf C49H55N13O24 -8 NA bigg:7dhf NA MNXM5780 7thf C49H57N13O24 -8 NA bigg:7thf NA MNXM5781 [Cytochrome c]-N(omega)-methylarginine C8H16N5O2R2 1 CNC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] chebi:79975 MNXM5782 2 Hydroxybutane 1 2 4 tricarboxylate C7H7O7 -3 NA bigg:hcit NA MNXM5783 homoeriodictyol C16H14O6 0 302.2788 InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 chebi:74960 FTODBIPDTXRIGS-ZDUSSCGKSA-N MNXM5784 homoeriodictyol chalcone C16H13O6 -1 301.2714 InChI=1S/C16H14O6/c1-22-15-6-9(2-4-11(15)18)3-5-12(19)16-13(20)7-10(17)8-14(16)21/h2-8,17-18,20-21H,1H3/p-1/b5-3+ COc1cc(\C=C\C(=O)c2c(O)cc(O)cc2[O-])ccc1O chebi:80485 WQWVIIRCVOZVPN-HWKANZROSA-M MNXM5785 homomethionine C6H13NO2S 0 163.238 InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) CSCCCC([NH3+])C([O-])=O chebi:50707 SFSJZXMDTNDWIX-UHFFFAOYSA-N MNXM5786 Homotrypanothione C28H52N9O10S2 1 738.896 InChI=1S/C28H51N9O10S2/c29-17(27(44)45)5-7-21(38)36-19(15-48)25(42)34-13-23(40)32-11-3-1-2-9-31-10-4-12-33-24(41)14-35-26(43)20(16-49)37-22(39)8-6-18(30)28(46)47/h17-20,31,48-49H,1-16,29-30H2,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,36,38)(H,37,39)(H,44,45)(H,46,47)/p+1/t17-,18-,19-,20-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O chebi:80572 XMVRDWGUVWNOBX-MUGJNUQGSA-O MNXM5787 hydroxymethylphosphonate CH4O4P -1 111.0144 InChI=1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)/p-1 OCP(O)([O-])=O chebi:71199 GTTBQSNGUYHPNK-UHFFFAOYSA-M MNXM5788 2,3-dioxopropyl phosphate C3H3O6P -2 166.0272 InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)/p-2 [H]C(=O)C(=O)COP([O-])([O-])=O chebi:58860 NZAAQWRNVFEKME-UHFFFAOYSA-L MNXM5789 Hydroxyspirilloxanthin C41H58O2 0 582.898 InChI=1S/C41H58O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-31,42H,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,30-18+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O chebi:80150 SSZVJOJPPUPCBF-JARCNSDHSA-N MNXM5790 ifosfamide C7H15Cl2N2O2P 0 261.086 InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) ClCCNP1(=O)OCCCN1CCCl chebi:5864 HOMGKSMUEGBAAB-UHFFFAOYSA-N MNXM5791 Iron(II) mycobactin T C43FeH71N5O10 4 873 NA seed:cpd15953 MNXM5792 Isoheptadecanoyllipoteichoic acid (n=24), linked, unsubstituted C121H236O135P24 -24 4592 NA seed:cpd15749 MNXM5793 Isohexadecanoyllipoteichoic acid (n=24), linked, unsubstituted C119H232O135P24 -24 4564 NA seed:cpd15754 MNXM5794 Isopentadecanoyllipoteichoic acid (n=24), linked, unsubstituted C117H228O135P24 -24 4536 NA seed:cpd15752 MNXM5795 isopimara-7,15-dienol C20H32O 0 288.4675 InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1 [H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C=C chebi:52484 DUEINKIQNGZKPL-VYJAJWGXSA-N MNXM5796 isopimpinellin C13H10O5 0 246.2155 InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3 COc1c2ccoc2c(OC)c2oc(=O)ccc12 chebi:28853 DFMAXQKDIGCMTL-UHFFFAOYSA-N MNXM5797 Isotetradecanoyllipoteichoic acid (n=24), linked, unsubstituted C115H224O135P24 -24 4508 NA seed:cpd15751 MNXM5798 (+)-7-Isojasmonic acid CoA C33H48N7O18P3S -4 955.759 InChI=1S/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/b6-5-/t19-,20+,22-,26-,27-,28?,32-/m1/s1 CC\C=C/C[C@H]1[C@@H](CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)CCC1=O chebi:80460 WQKKCPPNDKSAIU-GEMOIUKOSA-J MNXM5799 kaempferol 3-O-beta-D-galactoside C21H19O11 -1 447.3695 InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15+,17+,18-,21+/m1/s1 OC[C@H]1O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O chebi:76104 JPUKWEQWGBDDQB-DTGCRPNFSA-M MNXM5800 kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside C27H29O16 -1 609.5101 InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/p-1/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:31743 LKZDFKLGDGSGEO-UJECXLDQSA-M MNXM5801 kanosamine C6H14NO5 1 180.1785 InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6?/m1/s1 [NH3+][C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O chebi:72732 BQCCAEOLPYCBAE-CBPJZXOFSA-O MNXM5802 D-kanosamine 6-phosphate C6H13NO8P -1 258.1436 InChI=1S/C6H14NO8P/c7-3-4(8)2(1-14-16(11,12)13)15-6(10)5(3)9/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3+,4-,5-,6?/m1/s1 [NH3+][C@@H]1[C@@H](O)C(O)O[C@H](COP([O-])([O-])=O)[C@H]1O chebi:72748 FNLHPZUNSZDBLN-CBPJZXOFSA-M MNXM5804 L-alanyl-gamma-D-glutamyl-meso-diaminopimelate-D-alanine C18H30N5O9 -1 460.4594 InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/p-1/t8-,9+,10-,11+,12+/m0/s1 C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O chebi:61983 VFGFFQOPKZHQLZ-RNWYCLNJSA-M MNXM5807 L-methionine (S)-S-oxide residue C5H9NO2SR2 0 C[S@](=O)CC[C@H](N-*)C(-*)=O chebi:44120 MNXM5809 (S)-laudanine C20H26NO4 1 344.4242 InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1/t16-/m0/s1 COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1O chebi:75999 MPYHGNAJOKCMAQ-INIZCTEOSA-O MNXM5812 Littorine C17H24NO3 1 290.3768 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13?,14?,15?,16-/m1/s1 C[NH+]1C2CCC1C[C@H](C2)OC(=O)[C@H](O)Cc1ccccc1 chebi:6506 FNRXUEYLFZLOEZ-LGGPCSOHSA-O MNXM5813 loliose C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-5-8(23)11(26)12(27)16(30-5)32-14-9(24)6(2-20)31-17(13(14)28)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+/m1/s1 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@@H]1O chebi:50661 AEVXMUQAEMWBMR-ZRQHEJPJSA-N MNXM5814 lupan-3beta,20-diol C30H52O2 0 444.7327 InChI=1S/C30H52O2/c1-25(2)21-12-16-30(8)22(28(21,6)15-13-23(25)31)10-9-20-24-19(26(3,4)32)11-14-27(24,5)17-18-29(20,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1 [H][C@]1(CC[C@]2(C)CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(C)(C)O chebi:62735 YDNYDUBBAZTLTQ-LIVJDELJSA-N MNXM5816 Mannose-(inositol-P)2 C18H31O22P2 -3 NA seed:cpd16886 MNXM5818 methylselenol CH4Se 0 95 InChI=1S/CH4Se/c1-2/h2H,1H3 C[SeH] chebi:64685 APKHDKJWSHYLEU-UHFFFAOYSA-N MNXM5819 methanophenazine (oxidized) C37H50N2O 0 538 NA seed:cpd15897 MNXM5820 methanophenazine (reduced) C37H52N2O 0 540 NA seed:cpd15898 MNXM5821 methoxy meroacid ACP C67H127N2O8PRS -1 NA seed:cpd15983 MNXM5822 Methylcorrinoid C20H3Co1N4R2 4 C[Co+]N1\\C2=C([*])/C3=N/C(=C([*])\\C4=N\\C(=C([*])/C5=NC([*])(C([*])([*])C5([*])[*])C1([*])C([*])([*])C2([*])[*])C([*])([*])C4([*])[*])C([*])([*])C3([*])[*] chebi:27833 MNXM5823 (2S)-methylsuccinyl-CoA C26H37N7O19P3S -5 876.597 InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14+,18+,19+,20-,24+/m0/s1 C[C@@H](CC([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:84866 OUFHQHVVFSERRI-VKBDFPRVSA-I MNXM5827 Myristoyllipoteichoic acid (n=24), linked, unsubstituted C115H224O135P24 -24 4508 NA seed:cpd15747 MNXM5828 N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine C59H98N6O42 0 1563.4244 InChI=1S/C59H98N6O42/c1-14(73)61-28-40(86)45(24(11-71)94-51(28)65-27(77)5-18(60)52(91)92)102-55-31(64-17(4)76)41(87)46(25(12-72)100-55)103-59-50(107-56-44(90)36(82)23(10-70)97-56)47(104-58-49(43(89)35(81)22(9-69)99-58)106-54-30(63-16(3)75)39(85)33(79)20(7-67)96-54)37(83)26(101-59)13-93-57-48(42(88)34(80)21(8-68)98-57)105-53-29(62-15(2)74)38(84)32(78)19(6-66)95-53/h18-26,28-51,53-59,66-72,78-90H,5-13,60H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,91,92)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47-,48-,49-,50-,51+,53-,54-,55-,56-,57-,58+,59-/m0/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O chebi:59437 HAGOYFHDXMPZDS-ADYBDAMASA-N MNXM5829 N(alpha)-gamma-L-glutamylhistamine C10H16N4O3 0 240.259 InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 [NH3+][C@@H](CCC(=O)NCCc1c[nH]cn1)C([O-])=O chebi:30307 BGNAGOFSEBNIJN-QMMMGPOBSA-N MNXM5830 N-(3-aminopropyl)-4-aminobutanal C7H18N2O 2 146.2295 InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2/p+2 [H]C(=O)CCC[NH2+]CCC[NH3+] chebi:58869 JNZUMEMWAPJNLC-UHFFFAOYSA-P MNXM5831 N-(3-oxohexanoyl)-L-homoserine lactone C10H15NO4 0 213.2304 InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1 CCCC(=O)CC(=O)N[C@H]1CCOC1=O chebi:63789 YRYOXRMDHALAFL-QMMMGPOBSA-N MNXM5832 N-acetyl-2-arylethylamine C4H8NOR 0 CC(=O)NCC[*] chebi:55469 MNXM5833 N-acetyl-alpha-neuraminate C11H18NO9 -1 308.2625 InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11+/m0/s1 [H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:58770 SQVRNKJHWKZAKO-YRMXFSIDSA-M MNXM5834 N-acetyl-beta-D-galactosamine 6-sulfate C8H14NO9S -1 300.264 InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-1/t4-,5-,6+,7-,8-/m1/s1 CC(=O)N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O chebi:63270 WJFVEEAIYIOATH-JAJWTYFOSA-M MNXM5835 N-Acetyldemethylphosphinothricin tripeptide C12H20N3O7P -2 349.278 InChI=1S/C12H22N3O7P/c1-6(10(17)14-7(2)12(19)20)13-11(18)9(15-8(3)16)4-5-23(21)22/h6-7,9,23H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,15,16)(H,19,20)(H,21,22)/p-2/t6-,7-,9-/m0/s1 C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCP([O-])=O)NC(C)=O)C([O-])=O chebi:81406 UIFMNMVSZSUBTD-ZKWXMUAHSA-L MNXM5839 an N-acyl-L-amino acid C3H2NO3R2 -1 [O-]C(=O)[C@H]([*])NC([*])=O chebi:59874 MNXM5840 N-cyclopropylammelide C6H8N4O2 0 168.1533 InChI=1S/C6H8N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H3,7,8,9,10,11,12) Oc1nc(O)nc(NC2CC2)n1 chebi:21695 BLNVGTGPKHCQME-UHFFFAOYSA-N MNXM5841 n-cyclopropylammeline C6H9N5O 0 167.1686 InChI=1S/C6H9N5O/c7-4-9-5(8-3-1-2-3)11-6(12)10-4/h3H,1-2H2,(H4,7,8,9,10,11,12) Nc1nc(O)nc(NC2CC2)n1 chebi:34869 YWSPFJMRXWALBW-UHFFFAOYSA-N MNXM5842 N-glycoloylneuraminate C11H18NO10 -1 324.2619 InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/p-1/t4-,5+,7+,8+,9+,11?/m0/s1 [H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(=O)CO)C([O-])=O)[C@H](O)[C@H](O)CO chebi:29025 FDJKUWYYUZCUJX-PGIATKPXSA-M MNXM5843 N-Hydroxyl-tryptamine C10H12N2O 0 176.2151 InChI=1S/C10H12N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-13H,5-6H2 ONCCc1c[nH]c2ccccc12 chebi:80959 SNIXRMIHFOIVBB-UHFFFAOYSA-N MNXM5844 4-Methylaminobutanal C5H12NO 1 102.1543 InChI=1S/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3/p+1 C[NH2+]CCCC=O chebi:1894 PJZBKCVVFPTFAW-UHFFFAOYSA-O MNXM5847 Neoabietal C20H30O 0 286.4516 InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-13,17-18H,5-11H2,1-4H3/t17-,18-,19-,20+/m0/s1 [H][C@]12CCC(C=C1CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C=O)=C(C)C chebi:29652 JPCTZWFFRZZTMM-LWYYNNOASA-N MNXM5848 neoabietadiene C20H32 0 272.4681 InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13,17-18H,6-12H2,1-5H3/t17-,18-,20+/m0/s1 [H][C@]12CCC(C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C)=C(C)C chebi:29651 MRRHSEMHYVQUFK-CMKODMSKSA-N MNXM5849 Neoabietinol C20H32O 0 288.4675 InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,17-18,21H,5-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1 [H][C@]12CCC(C=C1CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)=C(C)C chebi:29654 MUBMRBNHMHINMF-LWYYNNOASA-N MNXM5851 Nrvnccoa C45H76N7O17P3S -4 NA bigg:nrvnccoa NA MNXM5852 nitrilotriacetate C6H6NO6 -3 188.1166 InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3 [O-]C(=O)CN(CC([O-])=O)CC([O-])=O chebi:25548 MGFYIUFZLHCRTH-UHFFFAOYSA-K MNXM5853 nitrobenzene C6H5NO2 0 123.1094 InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H [O-][N+](=O)c1ccccc1 chebi:27798 LQNUZADURLCDLV-UHFFFAOYSA-N MNXM5854 (+)-Norephedrine C9H14NO 1 152.213 InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9-/m1/s1 C[C@@H]([NH3+])[C@@H](O)c1ccccc1 chebi:36 DLNKOYKMWOXYQA-VXNVDRBHSA-O MNXM5855 nornicotine C9H13N2 1 149.2124 InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/p+1/t9-/m0/s1 [H][C@]1(CCC[NH2+]1)c1cccnc1 chebi:28313 MYKUKUCHPMASKF-VIFPVBQESA-O MNXM5856 D-Cathine C9H14NO 1 152.213 InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9+/m0/s1 C[C@H]([NH3+])[C@@H](O)c1ccccc1 chebi:4109 DLNKOYKMWOXYQA-IONNQARKSA-O MNXM5857 NPC C28H31N4O6 1 519.5684 InChI=1S/C28H30N4O6/c1-3-17-18-11-16(38-27(35)31-9-7-15(29)8-10-31)5-6-22(18)30-24-19(17)13-32-23(24)12-21-20(25(32)33)14-37-26(34)28(21,36)4-2/h5-6,11-12,15,36H,3-4,7-10,13-14,29H2,1-2H3/p+1/t28-/m0/s1 CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC([NH3+])CC3)cc12 chebi:80552 APWFTHDYKJHNEV-NDEPHWFRSA-O MNXM5858 O-beta-D-glucosyl-cis-zeatin C16H23N5O6 0 381.3837 InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1 C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\CNc1ncnc2[nH]cnc12 chebi:29043 UUPDCCPAOMDMPT-MTQUCLQASA-N MNXM5859 O-Methylandrocymbine C22H28NO5 1 386.4609 InChI=1S/C22H27NO5/c1-23-9-8-22-12-18(26-3)16(24)11-14(22)15(23)7-6-13-10-17(25-2)20(27-4)21(28-5)19(13)22/h10-12,15H,6-9H2,1-5H3/p+1/t15-,22+/m0/s1 COC1=C[C@@]23CC[NH+](C)[C@@H](CCc4cc(OC)c(OC)c(OC)c24)C3=CC1=O chebi:80674 AYPIIWGCGUQVNZ-OYHNWAKOSA-O MNXM5860 octane C8H18 0 114.2285 InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 CCCCCCCC chebi:17590 TVMXDCGIABBOFY-UHFFFAOYSA-N MNXM5861 (3R)-3-hydroxyacyl-[acyl-carrier-protein] chebi:84648 MNXM5862 oleandolide C20H34O7 0 386.4798 InChI=1S/C20H34O7/c1-9-7-20(8-26-20)18(24)12(4)16(22)10(2)14(6)27-19(25)13(5)17(23)11(3)15(9)21/h9-17,21-23H,7-8H2,1-6H3/t9-,10-,11+,12+,13+,14+,15-,16-,17-,20+/m0/s1 C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O chebi:29658 PFDLUBNRHMFBGI-HRVFELILSA-N MNXM5865 3-Hydroxy-OPC4-CoA C35H52N7O19P3S -4 999.811 InChI=1S/C35H56N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-22,24,28-30,34,43,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-4/b6-5-/t20-,21?,22+,24-,28-,29-,30?,34-/m1/s1 CC\C=C/C[C@H]1[C@@H](CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)CCC1=O chebi:80458 YUFHOTSRMDFGNS-VQTPOQBRSA-J MNXM5866 3-Oxo-OPC4-CoA C35H50N7O19P3S -4 997.795 InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-4/b6-5-/t20-,22+,24-,28-,29-,30?,34-/m1/s1 CC\C=C/C[C@H]1[C@@H](CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)CCC1=O chebi:80459 QGJLCXXJEFRWHP-ZRHHFSRKSA-J MNXM5867 OPC4-CoA C35H52N7O18P3S -4 983.812 InChI=1S/C35H56N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-6,19-22,24,28-30,34,46-47H,4,7-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/b6-5-/t21-,22-,24+,28+,29+,30?,34+/m0/s1 CC\C=C/C[C@H]1[C@@H](CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)CCC1=O chebi:80456 YYUZYSVPFVOYLB-QXQVKYSUSA-J MNXM5868 trans-2-Enoyl-OPC4-CoA C35H50N7O18P3S -4 981.796 InChI=1S/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/b6-5-,10-7+/t21-,22-,24+,28+,29+,30?,34+/m0/s1 CC\C=C/C[C@H]1[C@@H](C\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)CCC1=O chebi:80457 QSAQFDYWYNLXEC-IFIHXBIBSA-J MNXM5869 3-Hydroxy-OPC6-CoA C37H56N7O19P3S -4 1027.865 InChI=1S/C37H60N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-24,26,30-32,36,45,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-4/b6-5-/t22-,23?,24-,26+,30+,31+,32?,36+/m0/s1 CC\C=C/C[C@H]1[C@@H](CCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)CCC1=O chebi:80454 OMDQVIUYDJAWHX-YILSYMQESA-J MNXM5870 3-Oxo-OPC6-CoA C37H54N7O19P3S -4 1025.849 InChI=1S/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-4/b6-5-/t22-,24-,26+,30+,31+,32?,36+/m0/s1 CC\C=C/C[C@H]1[C@@H](CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)CCC1=O chebi:80455 ADGIRVMSHGGGHU-VITLBFIYSA-J MNXM5871 OPC6-CoA C37H56N7O18P3S -4 1011.865 InChI=1S/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/b7-5-/t23-,24-,26+,30+,31+,32?,36+/m0/s1 CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)CCC1=O chebi:80452 VWFUYQVGVAEVNH-KPWNWRCDSA-J MNXM5872 trans-2-Enoyl-OPC6-CoA C37H54N7O18P3S -4 1009.849 InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/b7-5-,12-9+/t23-,24-,26+,30+,31+,32?,36+/m0/s1 CC\C=C/C[C@H]1[C@@H](CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)CCC1=O chebi:80453 IEENEQSEOWXDQK-XZBPECGBSA-J MNXM5873 3-Hydroxy-OPC8-CoA C39H60N7O19P3S -4 1055.918 InChI=1S/C39H64N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-26,28,32-34,38,47,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-4/b7-5-/t24-,25?,26-,28+,32+,33+,34?,38+/m0/s1 CC\C=C/C[C@H]1[C@@H](CCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)CCC1=O chebi:80450 PDDHCVXPABQISO-PTAVJDKESA-J MNXM5874 3-Oxo-OPC8-CoA C39H58N7O19P3S -4 1053.902 InChI=1S/C39H62N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-24,26,28,32-34,38,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-4/b7-5-/t24-,26-,28+,32+,33+,34?,38+/m0/s1 CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)CCC1=O chebi:80451 YYCCMACTOAJGGW-JLHHJELJSA-J MNXM5875 OPC8-CoA C39H60N7O18P3S -4 1039.918 InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b9-5-/t25-,26-,28+,32+,33+,34?,38+/m0/s1 CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)CCC1=O chebi:80448 JZIQDJLBFKTBAK-NGMBVTCHSA-J MNXM5876 trans-2-Enoyl-OPC8-CoA C39H58N7O18P3S -4 1037.902 InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b9-5-,14-11+/t25-,26-,28+,32+,33+,34?,38+/m0/s1 CC\C=C/C[C@H]1[C@@H](CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)CCC1=O chebi:80449 WDBPMRZYBZCIQE-PZZPGARMSA-J MNXM5878 4-isopropylbenzyl alcohol C10H14O 0 150.2176 InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3 CC(C)c1ccc(CO)cc1 chebi:27628 OIGWAXDAPKFNCQ-UHFFFAOYSA-N MNXM5879 cuminaldehyde C10H12O 0 148.2017 InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3 [H]C(=O)c1ccc(cc1)C(C)C chebi:28671 WTWBUQJHJGUZCY-UHFFFAOYSA-N MNXM5881 Palmitoleoyl-ACPs C16H29OSR NA seed:cpd27830 MNXM5882 Palmitoyllipoteichoic acid (n=24), linked, unsubstituted C119H232O135P24 -24 4564 NA seed:cpd15746 MNXM5883 patchoulol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1 [H][C@@]12CC[C@@]3(C)[C@@]([H])(C1)[C@@H](C)CC[C@@]3(O)C2(C)C chebi:7940 GGHMUJBZYLPWFD-CUZKYEQNSA-N MNXM5884 pelargonidin 3-O-beta-D-caffeoylglucoside C30H26O13 0 594 InChI=1S/C30H26O13/c31-16-5-3-15(4-6-16)29-23(12-18-20(34)10-17(32)11-22(18)41-29)42-30-28(39)27(38)26(37)24(43-30)13-40-25(36)8-2-14-1-7-19(33)21(35)9-14/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/t24-,26-,27+,28-,30-/m1/s1/CRV:34-1,41+1 NA seed:cpd24773 NA MNXM5887 D-galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine C17H30N2O13 0 470.4257 InChI=1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16+,17-/m0/s1 [H][C@]([NH3+])(CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])[NH+]=C(C)[O-])C([O-])=O seed:cpd25343 XDMCWZFLLGVIID-GYLMZYTBSA-N MNXM5889 phaseic acid C15H19O5 -1 279.3089 InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/p-1/b5-4+,10-6-/t13-,14-,15+/m1/s1 C\C(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\C([O-])=O chebi:28205 IZGYIFFQBZWOLJ-UUZREKTLSA-M MNXM5890 phenol palmitic acid ACP C34H57N2O9PRS -1 NA seed:cpd16014 MNXM5891 phenol phthiocerol dimycocerosate (Mtb) C99H188O6 0 1472 NA seed:cpd16022 MNXM5892 bilanafos C11H21N3O6P -1 322.2753 InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/p-1/t6-,7-,8-/m0/s1 C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCP(C)([O-])=O)C([O-])=O chebi:3088 GINJFDRNADDBIN-FXQIFTODSA-M MNXM5893 Phosphatidyl 1D myo 3 inositol (yeast specific) C4140H7544O1600P200 -300 NA bigg:ptd3ino_SC NA MNXM5894 1,2-diacyl-sn-glycero-3-phospho-[alpha-D-mannopyranosyl-(1->2)-D-myo-inositol] C17H26O18PR2 -1 OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:87673 MNXM5897 1-acyl-2-(9Z)-enoyl-sn-glycero-3-phospholipid C14H21O8PR3 -1 [O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC(=O)CCCCCCC\C=C/[*] chebi:76593 MNXM5898 phthiocerol precursor C32H61O5 -1 525 NA seed:cpd16025 MNXM5899 phthiocerol precursor bound ACP C43H81N2O11PRS -1 NA seed:cpd16026 MNXM5900 phthiocol (reduced) C11H10O3 0 190 NA seed:cpd16017 MNXM5901 pinocembrin chalcone C15H11O4 -1 255.246 InChI=1S/C15H12O4/c16-11-8-13(18)15(14(19)9-11)12(17)7-6-10-4-2-1-3-5-10/h1-9,16,18-19H/p-1/b7-6+ Oc1cc(O)c(C(=O)\C=C\c2ccccc2)c([O-])c1 chebi:80484 LOYXTWZXLWHMBX-VOTSOKGWSA-M MNXM5902 Deoxymyxol C40H56O2 0 568.8714 InChI=1S/C40H56O2/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38(41)40(9,10)42)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26-29,38,41-42H,16,25,30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,31-17+,32-18+,33-21+,34-23+,35-24+/t38-/m0/s1 C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C chebi:80188 OMJAWWPQNWDDBQ-PFLGIBGRSA-N MNXM5904 prop-2-yn-1-ol C3H4O 0 56.0633 InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2 OCC#C chebi:28905 TVDSBUOJIPERQY-UHFFFAOYSA-N MNXM5911 Protein S-methyl-L-cysteine C5H8N2O2R2S 0 NA seed:cpd12392 MNXM5912 Pseudoecgonine C9H15NO3 0 185.2203 InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8-/m0/s1 C[NH+]1C2CCC1[C@@H]([C@@H](O)C2)C([O-])=O chebi:32072 PHMBVCPLDPDESM-GHNGIAPOSA-N MNXM5914 (R)-2-Haloacid C2H2O2RX 0 NA seed:cpd14489 MNXM5915 R.g.-Keto I C41H58O2 0 582.898 InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-27-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-28-38(7)29-18-30-39(8)40(42)31-32-41(9,10)43-11/h12-13,15-21,23-30H,14,22,31-32H2,1-11H3/b13-12+,23-15+,24-16+,27-17+,29-18+,34-20+,35-21+,36-25+,37-26+,38-28+,39-30+ COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C chebi:80414 KAWQESUNKWSPBA-NMWBISKFSA-N MNXM5916 rebeccamycin C27H21Cl2N3O7 0 570.378 InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1 CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12 chebi:135511 QEHOIJJIZXRMAN-QZQSLCQPSA-N MNXM5919 Rhodovibrin C41H60O2 0 584.9139 InChI=1S/C41H60O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-17,19-29,31,42H,18,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O chebi:80149 CGEVWQFVGBQXOA-WQMGISBJSA-N MNXM5920 rRNA containing N(6)-methyladenine chebi:18192 MNXM5921 rutin C27H29O16 -1 609.5101 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/p-1/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc([O-])cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O chebi:28527 IKGXIBQEEMLURG-NVPNHPEKSA-M MNXM5922 S-(2-hydroxyethyl)glutathione C12H20N3O7S -1 350.369 InChI=1S/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p-1/t7-,8-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSCCO)C(=O)NCC([O-])=O)C([O-])=O chebi:35896 UUZCUSQQEJSIHR-YUMQZZPRSA-M MNXM5923 S-(4-Methylthiobutylthiohydroximoyl)-L-cysteine C8H16N2O3S2 0 252.354 InChI=1S/C8H16N2O3S2/c1-14-4-2-3-7(10-13)15-5-6(9)8(11)12/h6,13H,2-5,9H2,1H3,(H,11,12)/b10-7-/t6-/m0/s1 CSCCC\C(SC[C@H]([NH3+])C([O-])=O)=N\O chebi:80983 RHJXZAWQBJGJJP-FQUWQITNSA-N MNXM5924 S-(Phenylacetothiohydroximoyl)-L-cysteine C11H14N2O3S 0 254.305 InChI=1S/C11H14N2O3S/c12-9(11(14)15)7-17-10(13-16)6-8-4-2-1-3-5-8/h1-5,9,16H,6-7,12H2,(H,14,15)/b13-10-/t9-/m0/s1 [NH3+][C@@H](CS\C(Cc1ccccc1)=N/O)C([O-])=O chebi:80979 DPHQZNQYOOCWSR-FWSONLODSA-N MNXM5925 L-cysteine glutathione disulfide C13H21N4O8S2 -1 425.458 InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/p-1/t6-,7-,8-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)C([O-])=O chebi:21264 BNRXZEPOHPEEAS-FXQIFTODSA-M MNXM5927 7-epi-sesquithujene C15H24 0 204.3511 InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1 C[C@H](CCC=C(C)C)[C@]12C[C@H]1C(C)=CC2 chebi:63710 UCQHFDKBUHCAFR-ILXRZTDVSA-N MNXM5928 Ag(+) Ag 1 107.8677 InChI=1S/Ag/q+1 [Ag+] chebi:49468 FOIXSVOLVBLSDH-UHFFFAOYSA-N MNXM5930 Sphmyln hs C23H48N2O5PRCO NA bigg:sphmyln_hs MNXM5931 spirilloxanthin C42H60O2 0 596.9246 InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+ COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)OC chebi:35328 VAZQBTJCYODOSV-HZUCFJANSA-N MNXM5932 staphyloxanthin C51H78O8 0 819.1602 InChI=1S/C51H78O8/c1-10-39(4)26-17-15-13-11-12-14-16-18-36-46(52)57-37-45-47(53)48(54)49(55)51(58-45)59-50(56)44(9)35-24-34-43(8)33-23-31-41(6)28-20-19-27-40(5)30-22-32-42(7)29-21-25-38(2)3/h19-20,22-25,27-28,30-35,39,45,47-49,51,53-55H,10-18,21,26,29,36-37H2,1-9H3/b20-19+,30-22+,31-23+,34-24+,40-27+,41-28+,42-32+,43-33+,44-35+/t39?,45-,47-,48+,49-,51+/m1/s1 CCC(C)CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O chebi:71690 PDOUICUKTQRPHO-MENSNCDRSA-N MNXM5933 Stearoyllipoteichoic acid (n=24), linked, unsubstituted C123H240O135P24 -24 4620 NA seed:cpd15748 MNXM5935 steryl ester chebi:35915 MNXM5936 phospho sugar chebi:33447 MNXM5937 sulfoethylcysteine C5H10NO5S2 -1 228 InChI=1S/C5H11NO5S2/c6-4(5(7)8)3-12-1-2-13(9,10)11/h4H,1-3,6H2,(H,7,8)(H,9,10,11)/t4-/m0/s1/CRV:13.6 NA seed:cpd15904 NA MNXM5939 taxusin C28H40O8 0 504.6124 InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1 [H][C@]12C[C@]([H])(OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C chebi:63664 SKJSIVQEPKBFTJ-HUWILPJBSA-N MNXM5940 tetra-methyl octacosanoate C32H63O2 -1 479 NA seed:cpd16038 MNXM5941 tetra-mycolyl-hexa-arabinose-compounds--all C86H167O4 -1 1263 NA seed:cpd16976 MNXM5942 tetracenomycin A2 C23H18O8 0 422.3842 InChI=1S/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3 COC(=O)c1c(C)c2c(O)c3C(=O)c4c(O)cc(OC)cc4C(=O)c3cc2cc1OC chebi:32197 BXLGPMDGOMEFBX-UHFFFAOYSA-N MNXM5944 Tetpent6coa C45H68N7O17P3S -4 NA bigg:tetpent6coa NA MNXM5945 Tettet6coa C45H70N7O17P3S -4 NA bigg:tettet6coa NA MNXM5946 Tetrahydrogeranylgeranyl diphosphate C20H37O7P2 -3 451.4527 InChI=1S/C20H40O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,15,18-19H,6-8,10-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+ CC(CCCC(C)CCC=C(C)C)CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O chebi:81091 VZBGWADXUJSBTI-HMMYKYKNSA-K MNXM5947 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside C21H21O10 -1 433.386 InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-23,25-29H,9H2/p-1/b6-3+/t16-,18-,19+,20-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)cc3)c([O-])c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:77978 ZYUSTWOCCKABCY-JSYAWONVSA-M MNXM5948 Thermozeaxanthin (CH2)nC53H78O8 0 InChI=1S/C54H80O8/c1-36(2)19-13-16-26-48(56)60-35-47-49(57)50(58)51(59)52(62-47)61-44-32-42(8)46(54(11,12)34-44)30-28-40(6)25-18-23-38(4)21-15-14-20-37(3)22-17-24-39(5)27-29-45-41(7)31-43(55)33-53(45,9)10/h14-15,17-18,20-25,27-30,36,43-44,47,49-52,55,57-59H,13,16,19,26,31-35H2,1-12H3/b15-14+,22-17+,23-18+,29-27+,30-28+,37-20+,38-21+,39-24+,40-25+/t43-,44-,47-,49-,50+,51-,52?/m1/s1 CC(C)CCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80227 BSSVUIBSWFPFAZ-SDXNFZMSSA-N MNXM5950 thymidine monophosphate, uridine 2', 3', 5' monophosphates, deoxyuridine 3', 5' monophosphate NA NA NA reactome:500414 NA MNXM5951 thymidine, (deoxy)uridine NA NA NA reactome:500415 NA MNXM5952 [Thyroglobulin]-3,5-diiodo-L-tyrosine C10H7I2N2O3R2 -1 [O-]c1c(I)cc(C[C@H](NC([*])=O)C(=O)N[*])cc1I kegg:C16731 MNXM5953 [Thyroglobulin]-3-iodo-L-tyrosine C10H9IN2O3R2 0 Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1I kegg:C16732 MNXM5954 tirucalladienol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22-,23-,25-,26-,28+,29-,30+/m0/s1 [H][C@]1(CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]12C)[C@@H](C)CCC=C(C)C chebi:63468 DICCPNLDOZNSML-CEEMYSEHSA-N MNXM5955 trans-2-C14-CoA 0 NA seed:cpd16832 MNXM5956 trans-2-C16-CoA 0 NA seed:cpd16834 MNXM5957 trans-2-C18-CoA 0 NA seed:cpd16836 MNXM5958 trans-3-cis-11-vacceoyl-[acyl-carrier protein] C29H51N2O8PRS -1 NA seed:cpd15568 MNXM5959 trans-3-cis-5-dodecenoyl-[acyl-carrier protein] C23H39N2O8PRS -1 NA seed:cpd15569 MNXM5960 trans-3-cis-7-myristoleoyl-[acyl-carrier protein] C25H43N2O8PRS -1 NA seed:cpd15570 MNXM5961 trans-3-cis-9-palmitoleoyl-[acyl-carrier protein] C27H47N2O8PRS -1 NA seed:cpd15571 MNXM5962 O-(S-(2E)-enoylpantetheine-4'-phosphoryl)-L-serine residue C17H26N3O9PSR3 -1 CC(C)(COP([O-])(=O)OC[C@H](N-*)C(-*)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] chebi:78784 MNXM5963 9-ribosyl-trans-zeatin 5'-triphosphate C15H20N5O14P3 -4 587.2679 InChI=1S/C15H24N5O14P3/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(32-15)5-31-36(27,28)34-37(29,30)33-35(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,29,30)(H,16,17,18)(H2,24,25,26)/p-4/b8-2+/t9-,11-,12-,15-/m1/s1 C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:87953 AOFQQLZNDSBFLN-HNNGNKQASA-J MNXM5964 tricyclene C10H16 0 136.234 InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3 CC12C3CC(CC13)C2(C)C chebi:64266 RRBYUSWBLVXTQN-UHFFFAOYSA-N MNXM5965 tRNA precursor C10H17O10PR2(C5H8O6PR)n chebi:10668 MNXM5967 Tryparedoxin chebi:80649 MNXM5968 Tryparedoxin disulfide chebi:80650 MNXM5969 tuberculosinol C20H34O 0 290.4834 InChI=1S/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3/b15-11+/t16-,18+,20+/m0/s1 [H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC\C(C)=C\CO chebi:50387 VHFDWNJLUATPID-AHKHSGQUSA-N MNXM5970 two disacharide linked murein units, pentapeptide corsslinked tripeptide (A2pm->A2pm) (middle of chain) C74H112N14O39 -4 1820 NA seed:cpd15513 MNXM5971 two linked disacharide pentapeptide and tetrapeptide murein units (uncrosslinked, middle of chain) C77H123N15O41 0 1914.8764 InChI=1S/C77H123N15O41/c1-27(62(108)83-30(4)71(117)118)82-67(113)40(16-12-14-38(78)73(121)122)91-69(115)42(18-20-49(101)102)89-63(109)28(2)80-65(111)32(6)126-57-44(85-34(8)97)26-125-46(23-94)59(57)132-76-52(87-36(10)99)56(107)58(47(24-95)129-76)131-77-53(88-37(11)100)61(60(48(25-96)130-77)133-75-51(86-35(9)98)55(106)54(105)45(22-93)128-75)127-33(7)66(112)81-29(3)64(110)90-43(19-21-50(103)104)70(116)92-41(17-13-15-39(79)74(123)124)68(114)84-31(5)72(119)120/h26-33,38-43,45-48,51-61,75-77,93-96,105-107H,12-25,78-79H2,1-11H3,(H,80,111)(H,81,112)(H,82,113)(H,83,108)(H,84,114)(H,85,97)(H,86,98)(H,87,99)(H,88,100)(H,89,109)(H,90,110)(H,91,115)(H,92,116)(H,101,102)(H,103,104)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/t27?,28?,29?,30?,31?,32?,33?,38?,39?,40?,41?,42?,43?,45-,46?,47-,48?,51-,52-,53-,54-,55-,56-,57?,58-,59?,60?,61?,75?,76?,77?/m0/s1 [H]C(N)(CCCC([H])(N=C(O)C([H])(CCC(O)=O)N=C(O)C([H])(C)N=C(O)C([H])(C)OC1([H])C([H])(OC2([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])N=C(C)O)C([H])(CO)OC([H])(O[C@@]2([H])[C@]([H])(CO)OC([H])(OC3([H])C([H])(CO)OC=C(N=C(C)O)C3([H])OC([H])(C)C(O)=NC([H])(C)C(O)=NC([H])(CCC(O)=O)C(O)=NC([H])(CCCC([H])(N)C(O)=O)C(O)=NC([H])(C)C(O)=NC([H])(C)C(O)=O)[C@@]([H])(N=C(C)O)[C@]2([H])O)[C@@]1([H])N=C(C)O)C(O)=NC([H])(C)C(O)=O)C(O)=O seed:cpd15510 YJNGRCZHKAYCMA-VZNOAHCOSA-N MNXM5972 two linked disacharide pentapeptide and tripeptide murein units (uncrosslinked, middle of chain) C74H118N14O40 0 1843.7985 InChI=1S/C74H118N14O40/c1-26(60(104)80-29(4)68(112)113)79-65(109)38(15-11-13-36(75)69(114)115)87-66(110)39(17-19-47(97)98)85-61(105)27(2)77-63(107)30(5)121-55-42(81-32(7)93)25-120-44(22-90)57(55)127-73-50(83-34(9)95)54(103)56(45(23-91)124-73)126-74-51(84-35(10)96)59(58(46(24-92)125-74)128-72-49(82-33(8)94)53(102)52(101)43(21-89)123-72)122-31(6)64(108)78-28(3)62(106)86-40(18-20-48(99)100)67(111)88-41(71(118)119)16-12-14-37(76)70(116)117/h25-31,36-41,43-46,49-59,72-74,89-92,101-103H,11-24,75-76H2,1-10H3,(H,77,107)(H,78,108)(H,79,109)(H,80,104)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,105)(H,86,106)(H,87,110)(H,88,111)(H,97,98)(H,99,100)(H,112,113)(H,114,115)(H,116,117)(H,118,119) CC(OC1C(OC2OC(CO)C(O)C(O)C2N=C(C)O)C(CO)OC(OC2C(CO)OC(OC3C(CO)OC=C(N=C(C)O)C3OC(C)C(O)=NC(C)C(O)=NC(CCC(O)=O)C(O)=NC(CCCC(N)C(O)=O)C(O)=NC(C)C(O)=NC(C)C(O)=O)C(N=C(C)O)C2O)C1N=C(C)O)C(O)=NC(C)C(O)=NC(CCC(O)=O)C(O)=NC(CCCC(N)C(O)=O)C(O)=O seed:cpd15509 SBOXLYQXPDGZLN-UHFFFAOYSA-N MNXM5974 UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate C19H25N4O18P2 -3 659.367 InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1 CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O chebi:58745 GZLIMKLKXDFTJR-LTMKHLKMSA-K MNXM5975 UDP-3-keto-alpha-D-glucose C15H20N2O17P2 -2 562.2711 InChI=1S/C15H22N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-9,11-14,18,20-21,23-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,11-,12-,13-,14-/m1/s1 OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O chebi:71965 VRDZHCNPFRUVRQ-SZNRHJFNSA-L MNXM5976 UDP-beta-L-arabinopyranose C14H20N2O16P2 -2 534.261 InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O chebi:61457 DQQDLYVHOTZLOR-IAZOVDBXSA-L MNXM5978 UDP-Gal, UDP-GalNAc NA NA NA reactome:735691 NA MNXM5979 UDP-alpha-D-kanosamine C15H24N3O16P2 -1 564.3096 InChI=1S/C15H25N3O16P2/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-1/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1 [NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O chebi:71964 KGGAKOCPPBMRSA-SAINOKEESA-M MNXM5982 UDP-sugar C9H13N2O12P2R chebi:17297 MNXM5983 MurNAc-L-Ala-D-isoglutaminyl-L-Lys-(N(6)-Gly)-D-Ala-D-Ala-diphospho-di-trans,octa-cis-undecaprenyl-GlcNAc C96H158N10O26P2 -2 1930.2817 InChI=1S/C96H160N10O26P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-126-133(122,123)132-134(124,125)131-96-84(104-76(18)110)88(87(80(59-108)129-96)130-95-83(103-75(17)109)86(114)85(113)79(58-107)128-95)127-74(16)92(118)100-72(14)91(117)106-77(89(98)115)52-53-81(111)105-78(51-19-20-55-99-82(112)57-97)93(119)101-71(13)90(116)102-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-80,83-88,95-96,107-108,113-114H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,97H2,1-18H3,(H2,98,115)(H,99,112)(H,100,118)(H,101,119)(H,102,116)(H,103,109)(H,104,110)(H,105,111)(H,106,117)(H,120,121)(H,122,123)(H,124,125)/p-2/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,83-,84-,85-,86-,87-,88-,95+,96-/m1/s1 C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O chebi:62234 VCKYTGCICDTHCU-OQUIGZRYSA-L MNXM5984 MurNAc-L-Ala-D-isoglutaminyl-L-Lys-(N(6)-tri-Gly)-D-Ala-D-Ala-diphospho-di-trans,octa-cis-undecaprenyl-GlcNAc C100H164N12O28P2 -2 2044.3844 InChI=1S/C100H166N12O28P2/c1-62(2)31-21-32-63(3)33-22-34-64(4)35-23-36-65(5)37-24-38-66(6)39-25-40-67(7)41-26-42-68(8)43-27-44-69(9)45-28-46-70(10)47-29-48-71(11)49-30-50-72(12)54-56-134-141(130,131)140-142(132,133)139-100-88(110-78(18)116)92(91(82(61-114)137-100)138-99-87(109-77(17)115)90(122)89(121)81(60-113)136-99)135-76(16)96(126)106-74(14)95(125)112-79(93(102)123)52-53-83(117)111-80(97(127)107-73(13)94(124)108-75(15)98(128)129)51-19-20-55-103-85(119)58-105-86(120)59-104-84(118)57-101/h31,33,35,37,39,41,43,45,47,49,54,73-76,79-82,87-92,99-100,113-114,121-122H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-61,101H2,1-18H3,(H2,102,123)(H,103,119)(H,104,118)(H,105,120)(H,106,126)(H,107,127)(H,108,124)(H,109,115)(H,110,116)(H,111,117)(H,112,125)(H,128,129)(H,130,131)(H,132,133)/p-2/b63-33+,64-35+,65-37-,66-39-,67-41-,68-43-,69-45-,70-47-,71-49-,72-54-/t73-,74+,75-,76-,79-,80+,81-,82-,87-,88-,89-,90-,91-,92-,99+,100-/m1/s1 C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O chebi:62235 IHRUXPZJMOQNMD-JUFGKSSKSA-L MNXM5985 Urdamycinone B C25H24O8 0 452.4533 InChI=1S/C25H24O8/c1-10-21(28)15(26)7-17(33-10)12-5-6-14-20(22(12)29)24(31)13-4-3-11-8-25(2,32)9-16(27)18(11)19(13)23(14)30/h3-6,10,15,17,21,26,28-29,32H,7-9H2,1-2H3/t10-,15-,17-,21-,25-/m1/s1 C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1ccc2C(=O)c3c(ccc4C[C@@](C)(O)CC(=O)c34)C(=O)c2c1O chebi:32283 RWSPXLDDWKEOIW-VLIDSJQPSA-N MNXM5986 urobilinogen C33H42N4O6 -2 590.7109 InChI=1S/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2 CCC1=C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c(CC3NC(=O)C(CC)=C3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C chebi:29026 OBHRVMZSZIDDEK-UHFFFAOYSA-L MNXM5987 vincaleukoblastine C46H60N4O9 2 812.9889 InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/p+2/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 [H][C@@]12N(C)c3cc(OC)c(cc3[C@@]11CC[NH+]3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]13[H])[C@]1(C[C@@H]2C[NH+](C[C@](O)(CC)C2)CCc2c1[nH]c1ccccc21)C(=O)OC chebi:27375 JXLYSJRDGCGARV-XQKSVPLYSA-P MNXM5989 xanthurenic acid C10H6NO4 -1 204.1595 InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)/p-1 Oc1cccc2c(O)cc(nc12)C([O-])=O chebi:10072 FBZONXHGGPHHIY-UHFFFAOYSA-M MNXM5990 zerumbone C15H22O 0 218.3346 InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ C\C1=C/CC(C)(C)\C=C\C(=O)\C(C)=C\CC1 chebi:63892 GIHNTRQPEMKFKO-SKTNYSRSSA-N MNXM5993 (2R,3S)-beta-methylmalyl-CoA C26H37N7O20P3S -5 892.596 InChI=1S/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t12-,13+,16+,17+,18+,19-,23+/m0/s1 C[C@@H]([C@@H](O)C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:75634 OTENCPQKSBPYCM-IGVLTWCCSA-I MNXM5994 gamma-Coniceine C8H16N 1 126.2188 InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3/p+1 CCCC1=[NH+]CCCC1 chebi:10561 PQSOVRNZJIENNW-UHFFFAOYSA-O MNXM5995 gamma-Pentachlorocyclohexene C6H5Cl5 0 254.369 InChI=1S/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4-6H/t2-,4+,5+,6+/m1/s1 Cl[C@@H]1C=C(Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl chebi:10576 MQYAVRUCONBHOR-JSTMLOLSSA-N MNXM5997 (+)-7-isojasmonate C12H17O3 -1 209.2621 InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10+/m1/s1 CC\C=C/C[C@H]1[C@@H](CC([O-])=O)CCC1=O chebi:136179 ZNJFBWYDHIGLCU-QKMQQOOLSA-M MNXM5998 (+)-guaia-6,9-diene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m0/s1 [H][C@@]12CC[C@H](C)[C@]1([H])C=C(CC=C2C)C(C)C chebi:49204 RCMUGHFHXFHKNW-QEJZJMRPSA-N MNXM5999 (+)-pinoresinol C20H22O6 0 358.3851 InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1 [H][C@]12CO[C@H](c3ccc(O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1ccc(O)c(OC)c1 chebi:40 HGXBRUKMWQGOIE-AFHBHXEDSA-N MNXM6000 (-)-beta-curcumene C15H24 0 204.3511 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3/t14-/m1/s1 C[C@H](CCC=C(C)C)C1=CCC(C)=CC1 chebi:62760 JXZQZARENYGJMK-CQSZACIVSA-N MNXM6001 (-)-epicatechin C15H14O6 0 290.2681 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 [H][C@@]1(Oc2cc(O)cc(O)c2C[C@H]1O)c1ccc(O)c(O)c1 chebi:90 PFTAWBLQPZVEMU-UKRRQHHQSA-N MNXM6004 (20S)-17,20-dihydroxypregn-4-en-3-one C21H32O3 0 332.477 InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/m0/s1 [H][C@@]12CC[C@](O)([C@H](C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:16418 MASCESDECGBIBB-HNXXTFFGSA-N MNXM6005 secalciferol C27H44O3 0 416.6365 InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](O)C(C)(C)O chebi:28818 FCKJYANJHNLEEP-XRWYNYHCSA-N MNXM6006 (3R)-3-amino-3-phenylpropanoyl-CoA C30H42N8O17P3S -3 911.686 InChI=1S/C30H45N8O17P3S/c1-30(2,25(42)28(43)34-9-8-20(39)33-10-11-59-21(40)12-18(31)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,41-42H,8-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-3/t18-,19-,23-,24-,25+,29-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H]([NH3+])c1ccccc1 chebi:79188 SUUAAMNYLVZHRN-JOQFVOQGSA-K MNXM6008 (3R,6R)-6-isopropenyl-3-methyloxepan-2-one C10H16O2 0 168.2328 InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 C[C@@H]1CC[C@H](COC1=O)C(C)=C chebi:64230 BBKYOZJVRPOMGL-RKDXNWHRSA-N MNXM6009 (2S,3S)-3-hydroxyasparagine C4H8N2O4 0 148.1173 InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1 NC(=O)[C@@H](O)[C@H]([NH3+])C([O-])=O chebi:58850 VQTLPSCRBFYDNX-LWMBPPNESA-N MNXM6010 (9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate C18H31O4 -1 311.4369 InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m0/s1 CCCCC\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO chebi:63323 JGUNZIWGNMQSBM-WXUVIADPSA-M MNXM6011 (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate C18H29O4 -1 309.421 InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/p-1/b9-7-,14-11-,15-12+/t17-/m0/s1 CCC\C=C/[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O chebi:36435 UKAYSZOBJMGOTG-NVZNDERGSA-M MNXM6012 (9Z, 13S)-12,13-epoxyoctadeca-9,11-dienoic acid C18H29O3 -1 293.4216 InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b11-8-,17-14-/t16-/m0/s1 CCCCC[C@@H]1O\C1=C/C=C\CCCCCCCC([O-])=O chebi:15654 ZFVKKBAQVWQQHP-ALADIWIOSA-M MNXM6013 G3m8masn C88H147N2O70X 0 NA bigg:g3m8masn MNXM6014 M2mn C26H45NO21 0 NA bigg:m2mn NA MNXM6015 M8masn C70H117N2O55X 0 NA bigg:m8masn MNXM6016 ((9Z)-hexadecenoyl-tetradecanoyl)-(Kdo)2-lipid A C114H202N2O39P2 -6 2286.7645 InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/p-6/b39-37-/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1 [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO chebi:61522 YMYMIWUIGJUAIZ-LSPGFKFTSA-H MNXM6017 Memgacpail hs C45H84N2O27P2RCO2R2CO2 NA bigg:memgacpail_hs MNXM6018 (R)-3-hydroxy-cis-myristol-7-eoyl-CoA C35H56N7O18P3S -4 987 NA seed:cpd16754 MNXM6020 (R)-Hydroxydodecanoyl-5-en-CoA C33H52N7O18P3S -4 959 NA seed:cpd16753 MNXM6021 (S)-DNPA C16H13O5 -1 285.272 InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/p-1/t11-/m0/s1 CC1=C2C(C[C@@H](CC([O-])=O)O1)=Cc1cccc(O)c1C2=O chebi:31034 HHXSOTFPYPQSBU-NSHDSACASA-M MNXM6022 (S)-piperazine-2-carboxamide C5H12N3O 1 130.1677 InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m0/s1 NC(=O)[C@@H]1C[NH2+]CCN1 chebi:58919 BRYCUMKDWMEGMK-BYPYZUCNSA-O MNXM6023 (S)-piperazine-2-carboxylate C5H10N2O2 0 130.1451 InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1 [O-]C(=O)[C@@H]1CNCC[NH2+]1 chebi:58920 JSSXHAMIXJGYCS-BYPYZUCNSA-N MNXM6024 Mem2emgacpail hs C59H110N3O40P3RCO2R2CO2 NA bigg:mem2emgacpail_hs MNXM6025 a 1,2-diacyl-3-O-(alpha-D-glucopyranosyl)-sn-glycerol C11H16O10R2 0 OC[C@H]1O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:17670 MNXM6026 1,2-dibromoethane C2H4Br2 0 187.861 InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2 BrCCBr chebi:28534 PAAZPARNPHGIKF-UHFFFAOYSA-N MNXM6029 1,4-naphthoquinone C10H6O2 0 158.1534 InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H O=C1C=CC(=O)c2ccccc12 chebi:27418 FRASJONUBLZVQX-UHFFFAOYSA-N MNXM6031 1,7-dimethyluric acid C7H8N4O3 0 196.1634 InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14) Cn1c2c([nH]c1=O)[nH]c(=O)n(C)c2=O chebi:68449 NOFNCLGCUJJPKU-UHFFFAOYSA-N MNXM6032 1-(3,4-Dihydroxyphenyl)-5-hydroxy-3-decanone C16H24O4 0 280.3594 InChI=1S/C16H24O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h7,9-10,13,17,19-20H,2-6,8,11H2,1H3 CCCCCC(O)CC(=O)CCc1ccc(O)c(O)c1 chebi:81313 QYRSUDCXGPMNSS-UHFFFAOYSA-N MNXM6038 1-6-alpha-D-glucan NA seed:cpd21761 MNXM6040 1-formylindan-2-one C10H8O2 0 160.1693 InChI=1S/C10H8O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6,9H,5H2 [H]C(=O)C1C(=O)Cc2ccccc12 chebi:28779 TTZVRMUMCHLXAS-UHFFFAOYSA-N MNXM6041 1-Hydroxypyrene C16H10O 0 218.25 InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H Oc1ccc2ccc3cccc4ccc1c2c34 chebi:34093 BIJNHUAPTJVVNQ-UHFFFAOYSA-N MNXM6042 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine C12H16N 1 174.2616 InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3/p+1 C[NH+]1CCC(=CC1)c1ccccc1 chebi:17963 PLRACCBDVIHHLZ-UHFFFAOYSA-O MNXM6043 1-naphthaldehyde C11H8O 0 156.1806 InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H [H]C(=O)c1cccc2ccccc12 chebi:52367 SQAINHDHICKHLX-UHFFFAOYSA-N MNXM6044 1-naphthoate C11H7O2 -1 171.1726 InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/p-1 [O-]C(=O)c1cccc2ccccc12 chebi:36298 LNETULKMXZVUST-UHFFFAOYSA-M MNXM6046 10-Deoxygeniposidic acid C16H21O9 -1 357.3331 InChI=1S/C16H22O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h2,5,7,9-13,15-20H,3-4H2,1H3,(H,21,22)/p-1/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 [H][C@]12CC=C(C)[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O chebi:695 HOKQPTUPMSNUAF-OGJQONSISA-M MNXM6047 100-1 C31H34O10 0 566.5957 InChI=1S/C31H34O10/c1-13-19(32)8-9-23(40-13)41-22-10-21(39-14(2)27(22)34)16-6-7-18-26(28(16)35)30(37)17-5-4-15-11-31(3,38)12-20(33)24(15)25(17)29(18)36/h4-7,13-14,19,21-23,27,32,34-35,38H,8-12H2,1-3H3/t13-,14+,19-,21+,22+,23-,27+,31+/m0/s1 C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)c1ccc2C(=O)c3c(ccc4C[C@@](C)(O)CC(=O)c34)C(=O)c2c1O chebi:31048 UHODELBZXFLXFX-UXUTXJLASA-N MNXM6048 11,12-epoxy-(5Z,8Z,14Z)-eicosatrienoate C20H31O3 -1 319.4589 InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10- CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O chebi:76625 DXOYQVHGIODESM-KROJNAHFSA-M MNXM6049 11beta,17beta-Dihydroxy-4-androsten-3-one C19H28O3 0 304.4238 InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17+,18-,19-/m0/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:81481 YQDZGFAYWGWSJK-SLMGBJJTSA-N MNXM6050 a 12'-apo-carotenal C14H17OR 0 C\C([*])=C/C=C/C(/C)=C/C=C/C=C(\C)C=O chebi:51972 MNXM6051 13-apo-beta-carotenone C18H26O 0 258.3984 InChI=1S/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+ CC(=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C chebi:53175 UBTNVRPIHJRBCI-LUXGDSJYSA-N MNXM6052 13-dihydrodaunorubicin C27H32NO10 1 530.5431 InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11?,14-,16-,17-,22+,27-/m0/s1 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O chebi:75296 HJEZFVLKJYFNQW-FKKRWUELSA-O MNXM6053 14,15-epoxy-(5Z,8Z,11Z)-eicosatrienoate C20H31O3 -1 319.4589 InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,13-10- CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O chebi:84024 JBSCUHKPLGKXKH-ILYOTBPNSA-M MNXM6054 Estriolglc C24H32O9 0 NA bigg:estriolglc NA MNXM6056 1D-myo-inositol 6-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m1/s1 O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O chebi:64841 INAPMGSXUVUWAF-XCMZKKERSA-L MNXM6057 a 2'-deoxyribonucleoside 5'-phosphate C5H8O6PR -2 O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O chebi:65317 MNXM6059 2',7-dihydroxy-4',5'-methylenedioxyisoflavone C16H9O6 -1 297.2396 InChI=1S/C16H10O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-6,17-18H,7H2/p-1 Oc1cc2OCOc2cc1-c1coc2cc([O-])ccc2c1=O chebi:80393 WMDDXGLVVGBJSO-UHFFFAOYSA-M MNXM6062 2-(S-Glutathionyl)acetyl glutathione C22H32N6O13S2 -2 652.653 InChI=1S/C22H34N6O13S2/c23-10(21(38)39)1-3-14(29)27-12(19(36)25-5-16(31)32)7-42-9-18(35)43-8-13(20(37)26-6-17(33)34)28-15(30)4-2-11(24)22(40)41/h10-13H,1-9,23-24H2,(H,25,36)(H,26,37)(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,38,39)(H,40,41)/p-2/t10-,11-,12-,13-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O chebi:34254 QEJUVDVAWJBQIG-CYDGBPFRSA-L MNXM6063 2-chloro-3-oxoadipate C6H5ClO5 -2 192.555 InChI=1S/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2H2,(H,9,10)(H,11,12)/p-2 [O-]C(=O)CCC(=O)C(Cl)C([O-])=O chebi:19500 YJYHEBUTQYISNJ-UHFFFAOYSA-L MNXM6064 2-Chloro-5-methyl-cis-dienelactone C7H4ClO4 -1 187.558 InChI=1S/C7H5ClO4/c1-3(6(9)10)5-2-4(8)7(11)12-5/h2H,1H3,(H,9,10)/p-1/b5-3+ C\C(C([O-])=O)=C1/OC(=O)C(Cl)=C1 chebi:81655 KPWMDCDICLSMLX-HWKANZROSA-M MNXM6065 2-Demethylmenaquinone6 C40H54O2 0 566 NA seed:cpd15913 MNXM6067 2-hexaprenyl-6-methoxy-3-methyl-1,4-benzoquinone C38H56O3 0 560.8494 InChI=1S/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+ COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O chebi:28711 RLVSEUWSBSQQOE-NSUIJKAQSA-N MNXM6068 (Z)-5-oxohex-2-enedioate C6H4O5 -2 156.0941 InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1- [O-]C(=O)\C=C/CC(=O)C([O-])=O chebi:16967 OOEDHTCVMHDXRH-IWQZZHSRSA-L MNXM6070 2-methylisoborneol C11H20O 0 168.2759 InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m1/s1 CC1(C)[C@@H]2CC[C@@]1(C)[C@](C)(O)C2 chebi:61987 LFYXNXGVLGKVCJ-FBIMIBRVSA-N MNXM6071 2-Oxoacid oxime C2HNO3R -1 O\\N=C(/[*])C(O)=O chebi:28305 MNXM6073 2-oxohexanedioic acid C6H6O5 -2 158 NA seed:cpd15901 MNXM6074 2-Phenyl-1,3-propanediol monocarbamate C10H13NO3 0 195.2151 InChI=1S/C10H13NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13) NC(=O)OCC(CO)c1ccccc1 chebi:80585 JQVQIZWJBLGVRW-UHFFFAOYSA-N MNXM6076 2-trimethylaminoethylphosphonic acid C5H14NO3P 0 167.1433 InChI=1S/C5H14NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H-,7,8,9) C[N+](C)(C)CCP(O)([O-])=O chebi:7347 VCANKBLUHKRQLL-UHFFFAOYSA-N MNXM6077 3'-dehydro-AMP chebi:28722 MNXM6079 norspermine C9H28N4 4 192.3432 InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2/p+4 [NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+] chebi:58704 ZAXCZCOUDLENMH-UHFFFAOYSA-R MNXM6080 3,4-dihydroxybenzenesulfonate C6H5O5S -1 189.166 InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1 Oc1ccc(cc1O)S([O-])(=O)=O chebi:20478 LTPDITOEDOAWRU-UHFFFAOYSA-M MNXM6082 3,6-anhydro-alpha-L-galactopyranose C6H10O5 0 162.1406 InChI=1S/C6H10O5/c7-3-2-1-10-5(3)4(8)6(9)11-2/h2-9H,1H2/t2-,3+,4-,5+,6+/m0/s1 [H][C@]12CO[C@]([H])([C@@H]1O)[C@H](O)[C@H](O)O2 chebi:83433 DCQFFOLNJVGHLW-DSOBHZJASA-N MNXM6083 3-(Acyloxy)acyl group of bacterial toxin C54H89N2O25P2R7 -2 NA seed:cpd13376 MNXM6084 3-amino-4,7-dihydroxycoumarin C9H6NO4 -1 192.1488 InChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2/p-1 Nc1c(O)c2ccc([O-])cc2oc1=O chebi:74156 QVNNPTBCHMRANE-UHFFFAOYSA-M MNXM6085 3-Carbamoyl-2-phenylpropionic acid C10H10NO4 -1 208.1912 InChI=1S/C10H11NO4/c11-10(14)15-6-8(9(12)13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,14)(H,12,13)/p-1 NC(=O)OCC(C([O-])=O)c1ccccc1 chebi:80589 AYRIVCKWIAUVOO-UHFFFAOYSA-M MNXM6086 3-chloroacrylic acid C3H2ClO2 -1 105.5 InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/p-1/b2-1+ [H]C(=CCl)C([O-])=O chebi:19982 MHMUCYJKZUZMNJ-OWOJBTEDSA-M MNXM6088 3-pyridinecarbonitrile C6H4N2 0 104.1094 InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H N#Cc1cccnc1 chebi:86556 GZPHSAQLYPIAIN-UHFFFAOYSA-N MNXM6089 3-Dimethylallyl-4-hydroxymandelic acid C13H15O4 -1 235.2563 InChI=1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)/p-1 CC(C)=CCc1cc(ccc1O)C(O)C([O-])=O chebi:31112 VBHJEUYYPUPECH-UHFFFAOYSA-M MNXM6090 3-Hydroxyacyl group of bacterial toxin C52H91N2O23P2R5 -2 NA seed:cpd13377 MNXM6091 3-isopropenyl-6-oxoheptanoate C10H15O3 -1 183.2248 InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1 CC(=C)C(CCC(C)=O)CC([O-])=O chebi:64234 NJOIWWRMLFSDTM-UHFFFAOYSA-M MNXM6092 3-isopropylmalate(2-) C7H10O5 -2 174.1524 InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2 CC(C)C(C(O)C([O-])=O)C([O-])=O chebi:15592 RNQHMTFBUSSBJQ-UHFFFAOYSA-L MNXM6093 3-Methoxy-4-hydroxyphenylethyleneglycol C9H12O4 0 184.1892 InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3 COc1cc(ccc1O)C(O)CO chebi:1576 FBWPWWWZWKPJFL-UHFFFAOYSA-N MNXM6094 3-methyladenine C6H7N5 0 149.1533 InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 Cn1cnc(N)c2ncnc12 chebi:38635 FSASIHFSFGAIJM-UHFFFAOYSA-N MNXM6095 3-methylquinoline C10H9N 0 143.1852 InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3 Cc1cnc2ccccc2c1 chebi:20140 DTBDAFLSBDGPEA-UHFFFAOYSA-N MNXM6097 3-sulfopropanal C3H5O4S -1 137.135 InChI=1S/C3H6O4S/c4-2-1-3-8(5,6)7/h2H,1,3H2,(H,5,6,7)/p-1 [O-]S(=O)(=O)CCC=O metacyc:CPD-11726 CZJYONJVHLMKCY-UHFFFAOYSA-M MNXM6098 Ahandrostanglc C25H38O8 0 NA bigg:ahandrostanglc NA MNXM6099 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-di-trans,octa-cis-undecaprenol C88H138O35P2 -4 1817.966 InChI=1S/C88H142O35P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-111-124(106,107)123-125(108,109)122-85-73(100)68(95)75(63(48-91)114-85)116-84-74(101)77(66(93)62(47-90)112-84)117-86-79(67(94)65(92)61(46-89)113-86)119-83-72(99)70(97)78(80(120-83)81(102)103)118-82-71(98)69(96)76-64(115-82)49-110-88(13,121-76)87(104)105/h24,26,28,30,32,34,36,38,40,42,44,61-80,82-86,89-101H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-4/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,82+,83-,84+,85-,86-,88?/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]5COC(C)(O[C@H]5[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O chebi:62860 RIYSMWRELQLQLB-JFOSXXDBSA-J MNXM6100 Dmnoncoa C32H52N7O17P3S -4 NA bigg:dmnoncoa NA MNXM6102 4-(3'-acetyl-5'-hydroxy-4'-oxo-1',4'-dihydronapthalen-2'-yl)-3-oxobutanoate C16H13O6 -1 301.2714 InChI=1S/C16H14O6/c1-8(17)14-10(6-11(18)7-13(20)21)5-9-3-2-4-12(19)15(9)16(14)22/h2-4,19H,5-7H2,1H3,(H,20,21)/p-1 CC(=O)C1=C(CC(=O)CC([O-])=O)Cc2cccc(O)c2C1=O seed:cpd26552 PBONQNRANFYEQU-UHFFFAOYSA-M MNXM6103 4-(methylamino)butanoate C5H11NO2 0 117.1463 InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8) C[NH2+]CCCC([O-])=O chebi:66882 AOKCDAVWJLOAHG-UHFFFAOYSA-N MNXM6104 4-amino-6-chloro-1,3,5-triazin-2-ol C3H3ClN4O 0 146.535 InChI=1S/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9) Nc1nc(O)nc(Cl)n1 chebi:27797 GHCVXTFBVDVFGE-UHFFFAOYSA-N MNXM6105 4-aminobenzenesulfonate C6H6NO3S -1 172.182 InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1 Nc1ccc(cc1)S([O-])(=O)=O chebi:20313 HVBSAKJJOYLTQU-UHFFFAOYSA-M MNXM6106 4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate C8H6O7 -2 214.1301 InChI=1S/C8H8O7/c1-15-6(10)3-4(7(11)12)2-5(9)8(13)14/h2-3,9H,1H3,(H,11,12)(H,13,14)/p-2/b4-3+,5-2+ COC(=O)\C=C(/C=C(/O)C([O-])=O)\C([O-])=O chebi:81691 GMSSRLGBUSZBFV-JWVZGZSZSA-L MNXM6107 4-fluorobenzoic acid C7H4FO2 -1 139.1044 InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 [O-]C(=O)c1ccc(F)cc1 chebi:20364 BBYDXOIZLAWGSL-UHFFFAOYSA-M MNXM6108 4-fluorobenzoyl-CoA C28H35FN7O17P3S -4 885.601 InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(F)cc1 chebi:27677 ORILDBXADZMSHG-TYHXJLICSA-J MNXM6109 4-Hydroxy-N-desmethyltamoxifen C25H28NO2 1 374.4948 InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/p+1/b25-24- CC\C(=C(/c1ccc(O)cc1)c1ccc(OCC[NH2+]C)cc1)c1ccccc1 chebi:80555 MHJBZVSGOZTKRH-IZHYLOQSSA-O MNXM6110 4-hydroxynon-2-enal C9H16O2 0 156.2221 InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+ [H]C(=CC=O)C(O)CCCCC chebi:32585 JVJFIQYAHPMBBX-FNORWQNLSA-N MNXM6111 (2E,4E,6E)-4-methylocta-2,4,6-trienedial C9H10O2 0 150.1745 InChI=1S/C9H10O2/c1-9(6-4-8-11)5-2-3-7-10/h2-8H,1H3/b3-2+,6-4+,9-5+ [H]C(=O)\C=C\C=C(/C)\C=C\C([H])=O chebi:53176 HLZZDTVXNYNFKH-BNFXUGDESA-N MNXM6112 4-methylsalicylic acid C8H7O3 -1 151.1399 InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)/p-1 Cc1ccc(C([O-])=O)c(O)c1 chebi:20450 NJESAXZANHETJV-UHFFFAOYSA-M MNXM6113 4-N-(N-Acetyl-D-glucosaminyl)-protein C13H20N4O8R2 NA seed:cpd12531 MNXM6114 4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol C29H48O2 0 428.6902 InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@]1([H])CC3)[C@H](C)CCC=C(C)C chebi:87289 LEUVIESGHNFBEK-WKYRUEGDSA-N MNXM6115 5'-Deoxy-5-fluorocytidine C9H12FN3O4 0 245.2077 InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1 C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(N)nc1=O chebi:80627 YSNABXSEHNLERR-ZIYNGMLESA-N MNXM6116 5,10-methenyl-tetrahydrofolate di-L-glutamate C25H26N8O9 -2 582.5232 InChI=1S/C25H28N8O9/c26-25-30-20-19(22(38)31-25)33-11-32(10-14(33)9-27-20)13-3-1-12(2-4-13)21(37)29-16(24(41)42)5-7-17(34)28-15(23(39)40)6-8-18(35)36/h1-4,11,14-16H,5-10H2,(H8-,26,27,28,29,30,31,34,35,36,37,38,39,40,41,42)/p-2/t14-,15+,16+/m1/s1 [H][C@@]12CN(C=[N+]1c1c(NC2)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O metacyc:CPD-17111 JKLICWVUHVABNZ-PMPSAXMXSA-L MNXM6117 5,10-methylenetetrahydropteroyl di-L-glutamate C25H27N8O9 -3 583.5317 InChI=1S/C25H30N8O9/c26-25-30-20-19(22(38)31-25)33-11-32(10-14(33)9-27-20)13-3-1-12(2-4-13)21(37)29-16(24(41)42)5-7-17(34)28-15(23(39)40)6-8-18(35)36/h1-4,14-16H,5-11H2,(H,28,34)(H,29,37)(H,35,36)(H,39,40)(H,41,42)(H4,26,27,30,31,38)/p-3/t14-,15+,16+/m1/s1 [H][C@@]12CN(CN1c1c(NC2)[nH]c(N)nc1=O)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O metacyc:CPD-17118 AHTGOXIPWBOHFC-PMPSAXMXSA-K MNXM6118 5,6,7,8-tetrahydrobiopterin radical cation C9H14N5O3 0 240.2392 InChI=1S/C9H14N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H4,10,11,13,14,17) CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2[N]1 chebi:62772 ASPXISWENZXFMZ-UHFFFAOYSA-N MNXM6119 5,6-Dihydro-5-fluorouracil C4H5FN2O2 0 132.0931 InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9) FC1CNC(=O)NC1=O chebi:80624 RAIRJKWTBBDDAR-UHFFFAOYSA-N MNXM6120 5,6-epoxy-(8Z,11Z,14Z)-eicosatrienoate C20H31O3 -1 319.4589 InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12- CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC([O-])=O chebi:131992 VBQNSZQZRAGRIX-QNEBEIHSSA-M MNXM6121 5,6beta-epoxy-5beta-cholestane C27H46O 0 386.6535 InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24-27(28-24)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]44CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:28033 OJFSRAVBTAGBIM-NBGJRJMZSA-N MNXM6122 5-fluoro-2'-deoxyuridine C9H11FN2O5 0 246.1924 InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1 OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O chebi:60761 ODKNJVUHOIMIIZ-RRKCRQDMSA-N MNXM6123 5-fluorouridine 5'-monophosphate C9H10FN2O9P -2 340.157 InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/p-2/t4-,5-,6-,8-/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cc(F)c(=O)[nH]c1=O chebi:40101 RNBMPPYRHNWTMA-UAKXSSHOSA-L MNXM6125 5-Phenyl-1,3-oxazinane-2,4-dione C10H9NO3 0 191.1834 InChI=1S/C10H9NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13) O=C1NC(=O)C(CO1)c1ccccc1 chebi:80594 YPIQXPKZXKWWSZ-UHFFFAOYSA-N MNXM6127 5alpha-Pregnan-20alpha-ol-3-one C21H34O2 0 318.4935 InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14-,16-,17+,18-,19-,20-,21+/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)O chebi:81469 DYVGYXXLXQESJE-SKLBOBKVSA-N MNXM6128 4',6,7-trihydroxyisoflavone C15H9O5 -1 269.2295 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H/p-1 Oc1ccc(cc1)-c1coc2cc([O-])c(O)cc2c1=O chebi:74957 GYLUFQJZYAJQDI-UHFFFAOYSA-M MNXM6129 6-Mercaptopurine ribonucleoside triphosphate C10H11N4O13P3S -4 520.202 InChI=1S/C10H15N4O13P3S/c15-6-4(1-24-29(20,21)27-30(22,23)26-28(17,18)19)25-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)31/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,22,23)(H,11,12,31)(H2,17,18,19)/p-4/t4-,6-,7-,10-/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c(S)ncnc12 chebi:80611 GQNRDWAOABGWGP-KQYNXXCUSA-J MNXM6131 6-oxoprostaglandin F1alpha(1-) C20H33O6 -1 369.473 InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/p-1/b11-10+/t14-,16+,17+,18+,19-/m0/s1 CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC([O-])=O chebi:133451 KFGOFTHODYBSGM-ZUNNJUQCSA-M MNXM6132 4',7-dihydroxyflavone C15H9O4 -1 253.2301 InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H/p-1 Oc1ccc(cc1)-c1cc(=O)c2ccc([O-])cc2o1 chebi:29503 LCAWNFIFMLXZPQ-UHFFFAOYSA-M MNXM6133 7,9,9'-tri-cis-neurosporene C40H58 0 538.8885 InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C/C=C(\C)CCC=C(C)C chebi:62463 ATCICVFRSJQYDV-IFJQPPEWSA-N MNXM6134 flavanone 7-O-beta-D-glucoside C21H22O8 0 402.3946 InChI=1S/C21H22O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-8,15,17-22,24-26H,9-10H2/t15?,17-,18-,19+,20-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:27590 HPMCYOSTTZQBAP-UZQFATADSA-N MNXM6135 7-O-methylluteone C21H19O6 -1 367.3725 InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3/p-1 COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c([O-])c1CC=C(C)C chebi:27430 AZPLXDBZIQMMMT-UHFFFAOYSA-M MNXM6136 7-O-methylvitexin 2''-O-beta-L-rhamnoside C28H31O14 -1 591.5379 InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/p-1/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28+/m0/s1 COc1cc([O-])c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O chebi:78640 HFUYHHROXLKXRR-FKTIEMRLSA-M MNXM6137 7alpha,26-dihydroxycholest-4-en-3-one C27H44O3 0 416.6365 InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO chebi:48825 KVJVJJWIEXCECB-GWUAJDSISA-N MNXM6138 7alpha-hydroxyandrost-4-ene-3,17-dione C19H26O3 0 302.4079 InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17-,18-,19-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C chebi:27768 LFWLQMQUJQUZBD-TYHLISGHSA-N MNXM6139 8,9-epoxy-(5Z,11Z,14Z)-eicosatrienoate C20H31O3 -1 319.4589 InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10- CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O chebi:84025 DBWQSCSXHFNTMO-TYAUOURKSA-M MNXM6140 8-Methyl-6-nonenoic acid C10H17O2 -1 169.2413 InChI=1S/C10H18O2/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H,11,12)/p-1/b7-5+ CC(C)\C=C\CCCCC([O-])=O chebi:81581 OCALSPDXYQHUHA-FNORWQNLSA-M MNXM6141 9,10-EOT C18H27O3 -1 291.4057 InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13,17H,2,5-6,8-9,11-12,14-15H2,1H3,(H,19,20)/p-1/b4-3-,10-7-,16-13- CC\C=C/C\C=C/C=C1\OC1CCCCCCCC([O-])=O chebi:80445 AAJODOMQIUQTFG-XAICKWAHSA-M MNXM6142 9,10-epoxy-(12Z)-octadecenoate C18H31O3 -1 295.4375 InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/p-1/b10-7- CCCCC\C=C/CC1OC1CCCCCCCC([O-])=O chebi:84023 FBUKMFOXMZRGRB-YFHOEESVSA-M MNXM6143 a 9-cis-epoxycarotenoid C29H39O2R 0 C\C([*])=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C chebi:51973 MNXM6145 [Dihydrolipoyllysine-residue acetyltransferase] S-acetyldihydrolipoyllysine C10H18NO2S2R 0 CC(=O)SCCC(S)CCCCC(=O)N[*] chebi:80404 MNXM6146 5,6-dihydrouridine 5'-monophosphate C9H13N2O9P -2 324.1824 InChI=1S/C9H15N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1CCC(=O)NC1=O chebi:74673 NBWDKGJHOHJBRJ-XVFCMESISA-L MNXM6149 glucosyloxyanthraquinone C20H18O8 0 386.3521 InChI=1S/C20H18O8/c21-8-13-17(24)18(25)19(26)20(28-13)27-12-7-3-6-11-14(12)16(23)10-5-2-1-4-9(10)15(11)22/h1-7,13,17-21,24-26H,8H2/t13-,17-,18+,19-,20-/m1/s1 OC[C@H]1O[C@@H](Oc2cccc3C(=O)c4ccccc4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O chebi:24293 KIAQLDGFGYNFJU-DBTZYBQZSA-N MNXM6150 ABCA7-dependent phospholipids NA NA NA reactome:382526 NA MNXM6152 anthracene C14H10 0 178.2292 InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H c1ccc2cc3ccccc3cc2c1 chebi:35298 MWPLVEDNUUSJAV-UHFFFAOYSA-N MNXM6153 acetohydrazide C2H6N2O 0 74.0818 InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5) CC(=O)NN chebi:2422 OFLXLNCGODUUOT-UHFFFAOYSA-N MNXM6154 ADP-D-ribose 1'',2''-cyclic phosphate C15H19N5O16P3 -3 618.2582 InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/p-3/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]3OP([O-])(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O chebi:76596 NPSPRYXPOGPCPM-KEOHHSTQSA-K MNXM6155 afimoxifene C26H30NO2 1 388.5214 InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/p+1/b26-25- CC\C(=C(/c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 chebi:44616 TXUZVZSFRXZGTL-QPLCGJKRSA-O MNXM6156 aklavinone C22H20O8 0 412.3894 InChI=1S/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22+/m0/s1 CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC chebi:31181 RACGRCLGVYXIAO-YOKWENHESA-N MNXM6158 aldehydo-L-galactose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1 [H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO chebi:37617 GZCGUPFRVQAUEE-DPYQTVNSSA-N MNXM6159 alkylamines chebi:22331 MNXM6160 Undecaprenyl-diphospho N-acetylglucosamine-N-acetylmannosaminuronate-N-acetamido-4,6-dideoxy-D-galactose C79H126N3O22P2 -3 1531.8018 InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/p-3/b51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1 [H]\C(CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@@]3([H])O[C@]([H])(C)[C@]([H])([NH+]=C(C)[O-])[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])[NH+]=C(C)[O-])[C@]([H])(O)[C@@]1([H])[NH+]=C(C)[O-])=C(/C)CCC=C(C)C seed:cpd15582 PSONHUYFSWYIME-RZVIFHIQSA-K MNXM6161 alpha-D-Manp-(1->3)-D-Manp C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1 OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:53451 QIGJYVCQYDKYDW-VXSGSMIHSA-N MNXM6162 alpha-himachalene C15H24 0 204.3511 InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3 CC1=CC2C(CC1)C(=C)CCCC2(C)C chebi:49214 ZJSIKVDEOWWVEH-UHFFFAOYSA-N MNXM6163 Fuc-alpha1->2Gal-beta1->3GlcNAc-beta1->3Gal-beta1->4Glc-beta1-1'Cer C51H89N2O27R 0 NA seed:cpd12834 MNXM6165 alpha-N-peptidyl-L-glutamate chebi:16401 MNXM6167 alpha-zeacarotene C40H58 0 538.8885 InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C chebi:35063 IGABZIVJSNQMPZ-FILYMEKXSA-N MNXM6168 alpha1-trehalose-monomyclolate C92H176O13 0 1488 NA seed:cpd16901 MNXM6169 Aminoparathion C10H16NO3PS 0 261.278 InChI=1S/C10H16NO3PS/c1-3-12-15(16,13-4-2)14-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3 CCOP(=S)(OCC)Oc1ccc(N)cc1 chebi:28055 XIZOTXGJXSTQDI-UHFFFAOYSA-N MNXM6170 aminopropylcadaverine C8H24N3 3 162.2946 InChI=1S/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2/p+3 [NH3+]CCCCC[NH2+]CCC[NH3+] chebi:64858 QZBYOYPROVGOGE-UHFFFAOYSA-Q MNXM6172 an aliphatic amide CH2NOR 0 NC([*])=O chebi:65285 MNXM6175 Anteisoheptadecanoylcardiolipin (B. subtilis) C77H148O17P2 -2 1406 NA seed:cpd15795 MNXM6176 Anteisopentadecanoylcardiolipin (B. subtilis) C69H132O17P2 -2 1294 NA seed:cpd15798 MNXM6177 Anthracene-9,10-dihydrodiol C14H12O2 0 212.2439 InChI=1S/C14H12O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8,13-16H OC1c2ccccc2C(O)c2ccccc12 chebi:80377 WJPAOCLCEGUSMF-UHFFFAOYSA-N MNXM6179 Arabinan (C15H24O12)n kegg:C02474 MNXM6181 aureusidin 6-O-beta-glucoside C21H20O11 0 448.3769 InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2cc3O\C(=C/c4ccc(O)c(O)c4)C(=O)c3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:66905 AMJCTDBATIKENQ-YRDFTBLNSA-N MNXM6182 beta-cubebene C15H24 0 204.3511 InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1 [H][C@]12[C@@H](CC[C@@H](C)[C@]11CCC(=C)[C@]21[H])C(C)C chebi:10363 FSRZGYRCMPZNJF-KHMAMNHCSA-N MNXM6185 beta-D-glucosyl-(1->4)-beta-D-mannose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11-,12+/m1/s1 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O chebi:4174 GUBGYTABKSRVRQ-FIYDWFNZSA-N MNXM6187 beta-hexachlorocyclohexane C6H6Cl6 0 290.83 InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6- Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl chebi:28428 JLYXXMFPNIAWKQ-CDRYSYESSA-N MNXM6188 beta-himachalene C15H24 0 204.3511 InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3 CC1=CC2C(CC1)=C(C)CCCC2(C)C chebi:49210 LCOSCMLXPAQCLQ-UHFFFAOYSA-N MNXM6189 beta-L-fucose C6H12O5 0 164.1565 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1 C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O chebi:42589 SHZGCJCMOBCMKK-KGJVWPDLSA-N MNXM6190 beta-mannobiose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11-,12+/m1/s1 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O chebi:28085 GUBGYTABKSRVRQ-PZPXDAEZSA-N MNXM6191 BglP-EIIA NA seed:cpd16152 MNXM6192 BglP-EIIA-phosphate NA seed:cpd16154 MNXM6195 bisdemethoxycurcumin C19H16O4 0 308.3279 InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ Oc1ccc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)cc2)cc1 chebi:71045 PREBVFJICNPEKM-YDWXAUTNSA-N MNXM6196 bromomethane CH3Br 0 94.939 InChI=1S/CH3Br/c1-2/h1H3 [H]C([H])([H])Br chebi:39275 GZUXJHMPEANEGY-UHFFFAOYSA-N MNXM6198 C10:0-Medium-chain length Polyhydroxyalkanoate. C10H18O2R 0 NA seed:cpd16744 MNXM6199 C12:0-Medium-chain length Polyhydroxyalkanoate. C12H22O2R 0 NA seed:cpd16745 MNXM6200 C6:0-Medium-chain length Polyhydroxyalkanoate C6H10O2R 0 NA seed:cpd16749 MNXM6201 C8:0-Medium-chain length Polyhydroxyalkanoate. C8H14O2R 0 NA seed:cpd16750 MNXM6202 carboxynorspermidine C7H19N3O2 2 177.2436 InChI=1S/C7H17N3O2/c8-3-1-4-10-5-2-6(9)7(11)12/h6,10H,1-5,8-9H2,(H,11,12)/p+2/t6-/m0/s1 [NH3+]CCC[NH2+]CC[C@H]([NH3+])C([O-])=O chebi:65070 KFJYMJZJSUORBX-LURJTMIESA-P MNXM6204 CDP-ascarylose C15H23N3O14P2 -2 531.3034 InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7+,8+,9+,11+,12+,13+,14+/m0/s1 C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O chebi:81011 JHEDABDMLBOYRG-FQTMVLHBSA-L MNXM6205 CH3-R chebi:3274 MNXM6208 Chlorobiocic acid C21H16ClNO6 -2 413.809 InChI=1S/C21H18ClNO6/c1-10(2)3-4-11-9-12(5-7-14(11)24)20(27)23-17-18(26)13-6-8-15(25)16(22)19(13)29-21(17)28/h3,5-9,24-26H,4H2,1-2H3,(H,23,27)/p-2 CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc([O-])c(Cl)c2oc1=O chebi:31395 GQENLIMEQYDTDJ-UHFFFAOYSA-L MNXM6210 cholest-5-ene C27H46 0 370.6541 InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h12,19-20,22-25H,6-11,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:28810 DTGDZMYNKLTSKC-HKQCOZBKSA-N MNXM6211 Cspg e C45H63N2O54S6X -8 NA bigg:cspg_e MNXM6214 cis-2,6-dimethyl-5-methylenehept-2-enoic acid C10H15O2 -1 167.2254 InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/p-1/b9-6- CC(C)C(=C)C\C=C(\C)C([O-])=O chebi:23285 HZNKOKJSWBRPRJ-TWGQIWQCSA-M MNXM6215 cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA C31H46N7O17P3S -4 913.722 InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b19-8-/t20-,23-,24-,25?,29-/m1/s1 CC(C)C(=C)C\C=C(\C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:29714 MPYXOYHSKAAPLW-WYTKASLMSA-J MNXM6216 cis-3-Chloroallyl aldehyde C3H3ClO 0 90.508 InChI=1S/C3H3ClO/c4-2-1-3-5/h1-3H/b2-1- Cl\C=C/C=O chebi:80465 ZSOPPQGHWJVKJB-UPHRSURJSA-N MNXM6217 cis-hexadec-7-enoyl-acp NA seed:cpd16625 MNXM6218 cis-octadec-9-enoyl-acp NA seed:cpd16636 MNXM6219 Citrate (pro-3S)-lyase (acetyl form) C2H3ORS 0 NA seed:cpd12520 MNXM6220 CMP-5'-phosphonoformate C10H12N3O12P2 -3 428.1643 InChI=1S/C10H15N3O12P2/c11-5-1-2-13(9(16)12-5)8-7(15)6(14)4(24-8)3-23-27(21,22)25-26(19,20)10(17)18/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H,19,20)(H,21,22)(H2,11,12,16)/p-3/t4-,6-,7-,8-/m1/s1 Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)C([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1 chebi:91255 UKMKGKZFTWPAOJ-XVFCMESISA-K MNXM6222 Collagen C4H6N2O3R2(C7H9N2O2R)n chebi:3815 MNXM6223 CPD-12087 NA seed:cpd23227 MNXM6226 CPD0-2352 NA seed:cpd26470 MNXM6228 cyclo-Dopa-glucuronylglucoside C21H25NO15 -2 531.422 InChI=1S/C21H27NO15/c23-4-10-11(25)13(27)17(37-20-15(29)12(26)14(28)16(36-20)19(32)33)21(35-10)34-9-2-5-1-7(18(30)31)22-6(5)3-8(9)24/h2-3,7,10-17,20-29H,1,4H2,(H,30,31)(H,32,33)/p-2/t7-,10+,11+,12-,13-,14-,15+,16-,17+,20-,21+/m0/s1 OC[C@H]1O[C@@H](Oc2cc3C[C@H](Nc3cc2O)C([O-])=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O chebi:81317 NSZZLJRPLSVZFT-RZVKFFEFSA-L MNXM6233 dehydroabietate C20H27O2 -1 299.4277 InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1 [H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C([O-])=O)C(C)C chebi:58621 NFWKVWVWBFBAOV-MISYRCLQSA-M MNXM6234 Demethylphosphinothricin C4H9NO4P -1 166.0929 InChI=1S/C4H10NO4P/c5-3(4(6)7)1-2-10(8)9/h3,10H,1-2,5H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1 [NH3+][C@@H](CCP([O-])=O)C([O-])=O chebi:81414 IDBRULKICVRMNG-VKHMYHEASA-M MNXM6235 demethyllactenocin C37H62NO14 1 744.8859 InChI=1S/C37H61NO14/c1-9-27-24(17-48-36-34(47)33(46)31(44)22(6)49-36)14-18(2)10-11-25(40)19(3)15-23(12-13-39)35(20(4)26(41)16-28(42)51-27)52-37-32(45)29(38(7)8)30(43)21(5)50-37/h10-11,13-14,19-24,26-27,29-37,41,43-47H,9,12,15-17H2,1-8H3/p+1/b11-10+,18-14+/t19-,20+,21-,22-,23+,24-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+/m1/s1 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O chebi:76810 QZCOVMJUGCBXHV-AVCFMDPFSA-O MNXM6236 Deoxytubulosine C29H39N3O2 2 461.6378 InChI=1S/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3/p+2/t18-,20-,25+,26-/m0/s1 [H][C@]1(C[C@@]2([H])[NH2+]CCc3c2[nH]c2ccccc32)C[C@]2([H])[NH+](CCc3cc(OC)c(OC)cc23)C[C@@H]1CC chebi:4433 AVJZNOIWPGXYKM-LXFCCGDJSA-P MNXM6237 di-methyl behenic acid C24H47O2 -1 367 NA seed:cpd15950 MNXM6238 dibenzofuran C12H8O 0 168.1913 InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H c1ccc2c(c1)oc1ccccc21 chebi:28145 TXCDCPKCNAJMEE-UHFFFAOYSA-N MNXM6240 Diglucosyl-1,2 dianteisoheptadecanoylglycerol C49H92O15 0 920 NA seed:cpd15732 MNXM6241 Diglucosyl-1,2 dianteisopentadecanoylglycerol C45H84O15 0 864 NA seed:cpd15735 MNXM6242 Diglucosyl-1,2 diisoheptadecanoylglycerol C49H92O15 0 920 NA seed:cpd15731 MNXM6243 Diglucosyl-1,2 diisohexadecanoylglycerol C47H88O15 0 892 NA seed:cpd15736 MNXM6244 Diglucosyl-1,2 diisopentadecanoylglycerol C45H84O15 0 864 NA seed:cpd15734 MNXM6245 Diglucosyl-1,2 diisotetradecanoylglycerol C43H80O15 0 836 NA seed:cpd15733 MNXM6246 Diglucosyl-1,2 dimyristoylglycerol C43H80O15 0 836 NA seed:cpd15729 MNXM6247 Diglucosyl-1,2 dipalmitoylglycerol C47H88O15 0 892 NA seed:cpd15728 MNXM6248 Diglucosyl-1,2 distearoylglycerol C51H96O15 0 948 NA seed:cpd15730 MNXM6250 Dihydrozeatin riboside monophosphate C15H22N5O8P -2 431.3387 InChI=1S/C15H24N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h6-9,11-12,15,21-23H,2-5H2,1H3,(H,16,17,18)(H2,24,25,26)/p-2/t8?,9-,11-,12-,15-/m1/s1 CC(CO)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:80496 PHZVBJISZSHIRV-YXYADJKSSA-L MNXM6251 M2gacpail hs C43H78NO24PRCO2R2CO2 NA bigg:m2gacpail_hs MNXM6252 dimethyl disulfide C2H6S2 0 94.199 InChI=1S/C2H6S2/c1-3-4-2/h1-2H3 CSSC chebi:4608 WQOXQRCZOLPYPM-UHFFFAOYSA-N MNXM6253 dimethylselenide C2H6Se 0 109.03 InChI=1S/C2H6Se/c1-3-2/h1-2H3 C[Se]C chebi:4610 RVIXKDRPFPUUOO-UHFFFAOYSA-N MNXM6257 DNA-containing-abasic-Sites NA seed:cpd26908 MNXM6260 dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose C16H20N2O14P2 -2 526.2836 InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,11-,12-,13-/m1/s1 C[C@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:84540 FHKRUUVTZNTHKJ-NJIBTWPXSA-L MNXM6262 dTDP-L-megosamine C18H30N3O13P2 -1 558.3912 InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-1/t10-,11+,12-,13+,14+,15+,16-/m0/s1 C[C@@H]1O[C@@H](C[C@H]([C@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:29730 XPIWJCQKSXFPJI-AUZYSZHDSA-M MNXM6264 Estroneglc C24H30O8 0 NA bigg:estroneglc NA MNXM6266 Retfa C20H29OR2CO 0 NA bigg:retfa MNXM6269 flavanone C15H12O2 0 224.2546 InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 O=C1CC(Oc2ccccc12)c1ccccc1 chebi:5070 ZONYXWQDUYMKFB-UHFFFAOYSA-N MNXM6270 flavodoxin (oxidized) X 0 NA seed:cpd15464 MNXM6271 flavodoxin (reduced) H2X 0 NA seed:cpd15465 MNXM6272 gamma-amino-gamma-cyanobutanoic acid C5H7N2O2 -1 127.1218 InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/p-1 NC(CCC([O-])=O)C#N chebi:28474 DXWQLTOXWVWMOH-UHFFFAOYSA-M MNXM6273 gamma-himachalene C15H24 0 204.3511 InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3 CC1=CC2C(CC1)C(C)=CCCC2(C)C chebi:49224 PUWNTRHCKNHSAT-UHFFFAOYSA-N MNXM6274 Gd3 hs C52H88N3O28RCO NA bigg:gd3_hs MNXM6275 Gentiodelphin C51H52O28 0 1112.9418 InChI=1S/C51H52O28/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-25(55)27(57)10-20/h1-15,33-35,39-47,49-52,62-70H,16-18H2,(H6-,53,54,55,56,57,58,59,60,61)/t33-,34-,35-,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50-,51-/m1/s1 OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O[C@@H]3O[C@H](COC(=O)\C=C\c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:5319 CMHKKALEZOJWDP-JXKRDHHRSA-N MNXM6279 glycerophosphatidylcholine 0 NA seed:cpd16806 MNXM6280 glycerophosphoserine C6H13NO8P -1 258.1436 InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1/t4?,5-/m0/s1 [NH3+][C@@H](COP([O-])(=O)OCC(O)CO)C([O-])=O chebi:61931 ZWZWYGMENQVNFU-AKGZTFGVSA-M MNXM6281 glycogen(n-1) C24H42O21 0 666 NA seed:cpd15302 MNXM6282 Gpi hs C55H106N4O38P4RCO2R2CO2 NA bigg:gpi_hs MNXM6283 Gpi sig Y 0 NA bigg:gpi_sig NA MNXM6285 hemigossypolone C15H15O5 -1 275.2771 InChI=1S/C15H16O5/c1-6(2)10-12-11(8(5-16)14(19)15(10)20)9(17)4-7(3)13(12)18/h5-7,19-20H,4H2,1-3H3/p-1 CC(C)c1c(O)c([O-])c(C=O)c2C(=O)CC(C)C(=O)c12 seed:cpd25819 FPEUYSMTHKWFTD-UHFFFAOYSA-M MNXM6286 hemigossypolone-6-methyl ether C16H17O5 -1 289.3037 InChI=1S/C16H18O5/c1-7(2)11-13-12(10(18)5-8(3)14(13)19)9(6-17)15(20)16(11)21-4/h6-8,20H,5H2,1-4H3/p-1 COc1c([O-])c(C=O)c2C(=O)CC(C)C(=O)c2c1C(C)C seed:cpd25820 NHXUWASKMTXOKF-UHFFFAOYSA-M MNXM6288 Heparin-sulfo-NGlc NA seed:cpd27244 MNXM6289 hexadecanoyl-9-ene-CoA 0 NA seed:cpd16808 MNXM6292 5,6-Indolequinone-2-carboxylic acid C9H4NO4 -1 190.1329 InChI=1S/C9H5NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10H,(H,13,14)/p-1 [O-]C(=O)c1cc2=CC(=O)C(=O)C=c2[nH]1 chebi:81394 FXURFKFOPCZEKG-UHFFFAOYSA-M MNXM6293 insulin (human) C256H379N65O77S6 -2 5791.529 InChI=1S/C256H381N65O77S6/c1-29-130(23)202(311-190(337)103-258)250(391)315-200(128(19)20)246(387)286-158(75-82-197(347)348)216(357)281-154(70-77-186(261)333)220(361)306-181-115-402-403-116-182-241(382)303-176(110-323)238(379)293-161(88-122(7)8)224(365)294-167(95-139-53-61-145(328)62-54-139)227(368)282-153(69-76-185(260)332)217(358)289-160(87-121(5)6)222(363)283-157(74-81-196(345)346)219(360)301-173(101-188(263)335)233(374)297-169(97-141-57-65-147(330)66-58-141)230(371)307-180(240(381)302-174(254(395)396)102-189(264)336)114-401-400-113-179(213(354)272-106-191(338)277-152(72-79-194(341)342)215(356)280-150(51-42-84-270-256(266)267)211(352)271-107-192(339)278-165(93-137-46-36-32-37-47-137)226(367)296-166(94-138-48-38-33-39-49-138)229(370)298-170(98-142-59-67-148(331)68-60-142)236(377)318-205(134(27)326)253(394)321-85-43-52-184(321)244(385)284-151(50-40-41-83-257)221(362)319-206(135(28)327)255(397)398)309-247(388)199(127(17)18)314-234(375)163(90-124(11)12)291-228(369)168(96-140-55-63-146(329)64-56-140)295-223(364)159(86-120(3)4)288-209(350)132(25)276-214(355)156(73-80-195(343)344)285-245(386)198(126(15)16)313-235(376)164(91-125(13)14)292-232(373)172(100-144-105-269-119-275-144)300-237(378)175(109-322)279-193(340)108-273-212(353)178(112-399-404-117-183(308-242(181)383)243(384)317-204(133(26)325)251(392)304-177(111-324)239(380)316-203(131(24)30-2)249(390)310-182)305-225(366)162(89-123(9)10)290-231(372)171(99-143-104-268-118-274-143)299-218(359)155(71-78-187(262)334)287-252(393)207(208(265)349)320-248(389)201(129(21)22)312-210(351)149(259)92-136-44-34-31-35-45-136/h31-39,44-49,53-68,104-105,118-135,149-184,198-207,322-331H,29-30,40-43,50-52,69-103,106-117,257-259H2,1-28H3,(H2,260,332)(H2,261,333)(H2,262,334)(H2,263,335)(H2,264,336)(H2,265,349)(H,268,274)(H,269,275)(H,271,352)(H,272,354)(H,273,353)(H,276,355)(H,277,338)(H,278,339)(H,279,340)(H,280,356)(H,281,357)(H,282,368)(H,283,363)(H,284,385)(H,285,386)(H,286,387)(H,287,393)(H,288,350)(H,289,358)(H,290,372)(H,291,369)(H,292,373)(H,293,379)(H,294,365)(H,295,364)(H,296,367)(H,297,374)(H,298,370)(H,299,359)(H,300,378)(H,301,360)(H,302,381)(H,303,382)(H,304,392)(H,305,366)(H,306,361)(H,307,371)(H,308,383)(H,309,388)(H,310,390)(H,311,337)(H,312,351)(H,313,376)(H,314,375)(H,315,391)(H,316,380)(H,317,384)(H,318,377)(H,319,362)(H,320,389)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,395,396)(H,397,398)(H4,266,267,270)/p-2/t130-,131-,132+,133+,134+,135+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182-,183+,184+,198+,199+,200+,201+,202+,203+,204+,205+,206+,207+/m1/s1 CC[C@@H](C)[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CSSC[C@H]2NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc3ccccc3)C(C)C)C(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CC(N)=O)C([O-])=O)C(=O)NCC(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H]([C@H](C)O)C([O-])=O)NC1=O)[C@H](C)O)[C@H](C)CC chebi:5931 YAJCHEVQCOHZDC-QMMNLEPNSA-L MNXM6294 Intracellular-Sulfur NA seed:cpd27311 MNXM6295 iridodial C10H16O2 0 168.2328 InChI=1S/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3 CC(C=O)C1CCC(C)C1C=O chebi:5964 HMCYXRFNNOPPPR-UHFFFAOYSA-N MNXM6296 Iridotrial C10H14O3 0 182.2164 InChI=1S/C10H14O3/c1-7-2-3-9(10(7)6-13)8(4-11)5-12/h4-7,9-11H,2-3H2,1H3/b8-4+/t7-,9+,10+/m0/s1 C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C\O)\C=O chebi:5968 PFGBAVLSGZLAAY-JYPFKNLRSA-N MNXM6297 Isoheptadecanoylcardiolipin (B. subtilis) C77H148O17P2 -2 1406 NA seed:cpd15794 MNXM6298 Isohexadecanoylcardiolipin (B. subtilis) C73H140O17P2 -2 1350 NA seed:cpd15799 MNXM6299 beta-isomaltose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1 OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O metacyc:CPD-1243 DLRVVLDZNNYCBX-BTLHAWITSA-N MNXM6301 Isopentadecanoylcardiolipin (B. subtilis) C69H132O17P2 -2 1294 NA seed:cpd15797 MNXM6302 isopimarate C20H29O2 -1 301.4436 InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16+,18-,19+,20+/m0/s1 [H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C=C chebi:58924 MXYATHGRPJZBNA-KRFUXDQASA-M MNXM6303 Ksi C247H393N17O213S12X -13 NA bigg:ksi MNXM6304 Ksii core2 deg5 C50H82N4O38SX -1 NA bigg:ksii_core2_deg5 MNXM6307 CANALINE C4H10N2O3 0 134.1338 InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 [H][C@]([NH3+])(CCON)C([O-])=O chebi:41401 FQPGMQABJNQLLF-VKHMYHEASA-N MNXM6308 L-Cysteine-Desulfurases R NA seed:cpd27355 MNXM6309 L-lyxose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1 OC[C@H](O)[C@@H](O)[C@@H](O)C=O chebi:28480 PYMYPHUHKUWMLA-YUPRTTJUSA-N MNXM6310 keto-L-sorbose 1-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/p-2/t3-,5+,6+/m0/s1 OC[C@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O metacyc:CPD-531 ZKLLSNQJRLJIGT-OTWZMJIISA-L MNXM6311 L-threo-tetrahydrobiopterin C9H15N5O3 0 241.2471 InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6+/m0/s1 [H][C@@]1(CNc2[nH]c(N)nc(=O)c2N1)[C@H](O)[C@H](C)O chebi:64241 FNKQXYHWGSIFBK-MRKVFDINSA-N MNXM6313 Gal14acglcgalgluside hs C44H79N2O22RCO NA bigg:gal14acglcgalgluside_hs MNXM6315 ligands of SLC29A1 NA NA NA reactome:179745 NA MNXM6317 ligands of SLC38A5 NA NA NA reactome:352175 NA MNXM6320 Long-chain ester C2H2O2R2(CH2)n [*]COC([*])=O chebi:6527 MNXM6321 Long-Chain-Polyphosphate H2O16P5 -5 418 NA seed:cpd27425 MNXM6323 M_trehalose_mycolate___2_cyclopropanated_rings C90H172O13 0 1460 NA seed:cpd16252 MNXM6324 malonamoyl-CoA C24H35N8O18P3S -4 848.566 InChI=1S/C24H39N8O18P3S/c1-24(2,19(37)22(38)28-4-3-14(34)27-5-6-54-15(35)7-13(25)33)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)32-11-31-16-20(26)29-10-30-21(16)32/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H2,25,33)(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t12-,17-,18-,19+,23-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(N)=O chebi:28334 KRWKKOAUSKOTIG-DVVLENMVSA-J MNXM6325 3-oxopropanoyl-CoA C24H34N7O18P3S -4 833.551 InChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=O chebi:84996 NMEYBPUHJHMRHU-IEXPHMLFSA-J MNXM6329 G00146 NA seed:cpd29779 MNXM6330 methyl thiocyanate C2H3NS 0 73.117 InChI=1S/C2H3NS/c1-4-2-3/h1H3 CSC#N chebi:61112 VYHVQEYOFIYNJP-UHFFFAOYSA-N MNXM6331 Minovincinine C21H27N2O3 1 355.4501 InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/p+1/t13?,19-,20-,21-/m0/s1 [H][C@@]12[NH+]3CC[C@]11C(Nc4ccccc14)=C(C[C@@]2(CCC3)C(C)O)C(=O)OC chebi:6941 BKMGDPNQILJWLI-VFZBCNBRSA-O MNXM6332 Mag hs C3H7O2R2CO2 NA bigg:mag_hs MNXM6334 Mycobacterial-Arabinogalactans NA seed:cpd27541 MNXM6335 Myristoylcardiolipin (B. subtilis) C65H124O17P2 -2 1238 NA seed:cpd15792 MNXM6336 (3R,2'S)-Myxol 2'-alpha-L-fucoside C46H66O7 0 731.012 InChI=1S/C46H66O7/c1-31(17-12-13-18-32(2)20-15-23-34(4)25-27-39-36(6)29-38(47)30-45(39,8)9)19-14-21-33(3)22-16-24-35(5)26-28-40(46(10,11)51)53-44-43(50)42(49)41(48)37(7)52-44/h12-28,37-38,40-44,47-51H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-,38+,40-,41+,42+,43-,44-/m0/s1 C[C@@H]1O[C@@H](O[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O chebi:80194 MUCOHWBULSBLLZ-HWEUHJRUSA-N MNXM6337 N'-acetylisoniazid C8H9N3O2 0 179.176 InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13) CC(=O)NNC(=O)c1ccncc1 chebi:7207 CVBGNAKQQUWBQV-UHFFFAOYSA-N MNXM6338 N(6),N(6),O-tridemethylpuromycin 5'-phosphate C19H23N7O8P -1 508.4023 InChI=1S/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(29)25-13-12(6-33-35(30,31)32)34-19(15(13)28)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-28H,5-6,20H2,(H,25,29)(H2,21,22,23)(H2,30,31,32)/p-1/t11-,12+,13+,15+,19+/m0/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O chebi:27830 KFKVKJLSMMCPPC-YCOMJZELSA-M MNXM6339 N(omega)-methyl-L-arginine C7H17N4O2 1 189.2349 InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/t5-/m0/s1 CNC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O chebi:114953 NTNWOCRCBQPEKQ-YFKPBYRVSA-O MNXM6340 N-(3-acetamidopropyl)-4-aminobutanal C9H19N2O2 1 187.2588 InChI=1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/p+1 [H]C(=O)CCC[NH2+]CCCNC(C)=O chebi:58858 VYYITLJUFOHZTF-UHFFFAOYSA-O MNXM6341 N-(3-carboxypropanoyl)-N-hydroxycadaverine C9H18N2O4 0 218.2502 InChI=1S/C9H18N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h15H,1-7,10H2,(H,13,14) [NH3+]CCCCCN(O)C(=O)CCC([O-])=O chebi:50443 VUXMGAKZQBQIAH-UHFFFAOYSA-N MNXM6342 N-(4-Aminobutylidene)-[eIF5A-precursor]-lysine C11H22N4O2R2 2 [NH3+]CCC\C=[NH+]\CCCC[C@H](NC([*])=O)C(=O)N[*] chebi:80130 MNXM6343 N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11)-ceramide C39H69N2O18R 0 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O chebi:62869 MNXM6344 N-acetyl-beta-D-glucosaminide C8H14NO6R 0 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[*] chebi:61631 MNXM6345 N2m2nmasn C58H96N5O40X 0 NA bigg:n2m2nmasn MNXM6346 N-acetyl-D-galactosamine 6-phosphate C8H14NO9P -2 299.1729 InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5-,6+,7-,8?/m1/s1 CC(=O)N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O chebi:71673 BRGMHAYQAZFZDJ-KEWYIRBNSA-L MNXM6348 1,2-diacyl-sn-glycero-3-phospho-(N-acyl)-ethanolamine C8H10NO9PR3 -1 [O-]P(=O)(OCCNC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O chebi:62537 MNXM6349 N-hydroxy amino acid chebi:50760 MNXM6350 N-methylserotonin C11H15N2O 1 191.2491 InChI=1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3/p+1 C[NH2+]CCc1c[nH]c2ccc(O)cc12 chebi:48294 ASUSBMNYRHGZIG-UHFFFAOYSA-O MNXM6352 N-tetradecanoylglycylpeptide C16H31NO3(C2H2NOR)n 0 chebi:17739 MNXM6353 Formyl-N-acetyl-5-methoxykynurenamine C13H16N2O4 0 264.2771 InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16) COc1ccc([NH+]=C[O-])c(c1)C(=O)CC[NH+]=C(C)[O-] chebi:28613 JYWNYMJKURVPFH-UHFFFAOYSA-N MNXM6354 N(5)-hydroxy-L-ornithine C5H12N2O3 0 148.1604 InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)/t4-/m0/s1 [NH3+][C@@H](CCCNO)C([O-])=O chebi:78275 OZMJDTPATROLQC-BYPYZUCNSA-N MNXM6355 naphthalene-1,4-diol C10H8O2 0 160.1693 InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H Oc1ccc(O)c2ccccc12 chebi:34063 PCILLCXFKWDRMK-UHFFFAOYSA-N MNXM6356 NDP-aldose C11H19O15P2R -2 NA seed:cpd11898 MNXM6357 neoagarotetraose C24H38O19 0 630.5471 InChI=1S/C24H38O19/c25-1-5-9(27)18(12(30)21(34)37-5)42-24-15(33)20-16(8(40-24)4-36-20)41-23-14(32)19(10(28)6(2-26)38-23)43-22-13(31)17-11(29)7(39-22)3-35-17/h5-34H,1-4H2/t5-,6-,7+,8+,9+,10+,11-,12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1 [H][C@@]1(O)[C@]2([H])CO[C@@]1([H])[C@]([H])(O)[C@]([H])(O[C@@]1([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]3([H])[C@]4([H])CO[C@@]3([H])[C@]([H])(O)[C@]([H])(O[C@]3([H])[C@@]([H])(O)[C@]([H])(O)O[C@]([H])(CO)[C@]3([H])O)O4)[C@]1([H])O)O2 seed:cpd23871 XASQSRDYYCWSME-YGYOOBKXSA-N MNXM6358 (15Z)-tetracosenoate C24H45O2 -1 365.6134 InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1/b10-9- CCCCCCCC\C=C/CCCCCCCCCCCCCC([O-])=O chebi:32392 GWHCXVQVJPWHRF-KTKRTIGZSA-M MNXM6359 4-hydroxy-5-methyl-3-furanone C5H6O3 0 114.0993 InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3 CC1=C(O)C(=O)CO1 chebi:74456 DLVYTANECMRFGX-UHFFFAOYSA-N MNXM6360 O-methylserotonin C11H15N2O 1 191.2491 InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3/p+1 COc1ccc2[nH]cc(CC[NH3+])c2c1 chebi:2089 JTEJPPKMYBDEMY-UHFFFAOYSA-O MNXM6361 o-tolualdehyde C8H8O 0 120.1485 InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3 Cc1ccccc1C=O chebi:27434 BTFQKIATRPGRBS-UHFFFAOYSA-N MNXM6362 o-toluate C8H7O2 -1 135.1405 InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1 Cc1ccccc1C([O-])=O chebi:28872 ZWLPBLYKEWSWPD-UHFFFAOYSA-M MNXM6363 o-xylene C8H10 0 106.165 InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3 Cc1ccccc1C chebi:28063 CTQNGGLPUBDAKN-UHFFFAOYSA-N MNXM6364 octadecanoyl-9-ene-CoA 0 NA seed:cpd16824 MNXM6365 octadenoyl-acp NA seed:cpd16629 MNXM6366 oligoglycosylglucosyl-(11)-ceramide chebi:17777 MNXM6367 dibenzo-p-dioxin C12H8O2 0 184.1907 InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H O1c2ccccc2Oc2ccccc12 chebi:28891 NFBOHOGPQUYFRF-UHFFFAOYSA-N MNXM6368 Oxidized rubredoxin NA seed:cpd11681 MNXM6369 S2l2fn2m2masn C90H145N6O65X -2 NA bigg:s2l2fn2m2masn MNXM6370 Palmitoylcardiolipin (B. subtilis) C73H140O17P2 -2 1350 NA seed:cpd15791 MNXM6371 Palustradiene C20H32 0 272.4681 InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13-14,18H,6-12H2,1-5H3/t18-,20+/m0/s1 [H][C@@]12CCC3=C(CCC(=C3)C(C)C)[C@@]1(C)CCCC2(C)C chebi:29659 KEQXEEMBFONZBL-AZUAARDMSA-N MNXM6373 pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside) C24H21O13 -1 517.4163 InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p-1/t17-,20-,21+,22-,24-/m1/s1 O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@@H]1O chebi:31965 XLZUBCUKXQFBKB-JZWLZXDTSA-M MNXM6374 penta-methyl hexacosanoate C31H61O2 -1 465 NA seed:cpd16020 MNXM6376 Peptidoglycan subunit of P.putida KT2440 C40H62N8O21 -2 990 NA seed:cpd16743 MNXM6377 peptidylglycine chebi:15959 MNXM6378 peroxynitrite NO3 -1 62.0054 InChI=1S/HNO3/c2-1-4-3/h3H/p-1 [O-]ON=O chebi:25941 CMFNMSMUKZHDEY-UHFFFAOYSA-M MNXM6379 Phosphatidylananine SA C1986H3698N50O450P50 -50 NA bigg:pala_SA NA MNXM6380 Phosphatidylglycine SA C1936H3598N50O450P50 -50 NA bigg:pgly_SA NA MNXM6381 Phosphatidylleucine SA C2136H3998N50O450P50 -50 NA bigg:pleu_SA NA MNXM6382 Phosphatidyllysine SA C2136H4098N100O450P50 0 NA bigg:plys_SA NA MNXM6384 phosphinomethylmalate C5H6O7P -3 209.0723 InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)/p-3 [H]P([O-])(=O)CC(O)(CC([O-])=O)C([O-])=O chebi:91181 ZKRDXWTUWPUWEG-UHFFFAOYSA-K MNXM6385 stigmasterol C29H48O 0 412.6908 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@@H](CC)C(C)C chebi:28824 HCXVJBMSMIARIN-PHZDYDNGSA-N MNXM6386 pinocarveol C10H16O 0 152.2334 InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3 CC1(C)C2CC1C(=C)C(O)C2 chebi:26137 LCYXQUJDODZYIJ-UHFFFAOYSA-N MNXM6387 plastoquinol-9 C53H82O2 0 751.217 InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O chebi:28026 IJBLJLREWPLEPB-IQSNHBBHSA-N MNXM6389 Portulacaxanthin II C18H17N2O7 -1 373.3373 InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/p-1/b11-5-,19-6-/t13-,15-/m0/s1 Oc1ccc(C[C@H](\[NH+]=C/C=C2\C[C@H]([NH2+]C(=C2)C([O-])=O)C([O-])=O)C([O-])=O)cc1 chebi:8341 MBFJCQLVRQZZOV-MRHCINOSSA-M MNXM6390 Pre-tRNA NA seed:cpd11883 MNXM6391 pregn-5-ene-3,20-dione C21H30O2 0 314.4617 InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C chebi:63837 MNRHZPCIEGLWGK-LEKSSAKUSA-N MNXM6392 2,3-Dehydro-UWM6 C19H16O5 0 324.3273 InChI=1S/C19H16O5/c1-9-5-13(21)17-11-6-10-3-2-4-12(20)15(10)18(23)16(11)14(22)8-19(17,24)7-9/h2-6,17,20,23-24H,7-8H2,1H3/t17?,19-/m1/s1 CC1=CC(=O)C2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1 chebi:81886 DAZPSZLIQWNPOM-WHCXFUJUSA-N MNXM6393 Premithramycinone C21H17O9 -1 413.3548 InChI=1S/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-26,29H,5H2,1-2H3/p-1/t11-,18-,21+/m0/s1 [H][C@@]12Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(C)=O)=C([O-])[C@H]2OC chebi:32051 YGEWGLOEJMBKRL-NKTYFGPESA-M MNXM6394 Premithramycin A1 C27H27O12 -1 543.4966 InChI=1S/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-17,21,24,29-34H,6,8H2,1-3H3/p-1/t10-,14+,16-,17+,21-,24+,27-/m1/s1 [H][C@@]12Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]1(O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1)C(=O)C(C(C)=O)=C([O-])[C@H]2OC chebi:32046 RPAFQXAVFGSQFL-NYJNVLOGSA-M MNXM6395 procollagen trans-3-hydroxy-L-proline C6H8N2O3R2 0 O[C@H]1CCN([C@@H]1C(=O)N*)C(*)=O chebi:17350 MNXM6396 1-propanol C3H8O 0 60.095 InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 CCCO chebi:28831 BDERNNFJNOPAEC-UHFFFAOYSA-N MNXM6397 Pcrn C10H19NO4 0 NA bigg:pcrn NA MNXM6398 prostamide F2alpha C22H39NO5 0 397.5488 InChI=1S/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,20-,21+/m0/s1 CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)NCCO chebi:53081 XCVCLIRZZCGEMU-WLOFLUCMSA-N MNXM6399 prostamide H2 C22H37NO5 0 395.5329 InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20-16-21(19)28-27-20)10-7-4-5-8-11-22(26)23-14-15-24/h4,7,12-13,17-21,24-25H,2-3,5-6,8-11,14-16H2,1H3,(H,23,26)/b7-4-,13-12+/t17-,18+,19+,20-,21+/m0/s1 CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)NCCO chebi:53082 GOUQZQORWGWEFM-WLOFLUCMSA-N MNXM6400 protein C-terminal S-farnesyl-L-cysteine methyl ester chebi:15818 MNXM6401 Protein glutamine C6H9N3O3R2 0 NA seed:cpd12140 MNXM6404 Protein-cysteine C11H15N5O6SR4(C2H2NOR)n NA seed:cpd21352 MNXM6406 Protein serine C4H6N2O3R2 0 OC[C@H](NC([*])=O)C(=O)N[*] chebi:8572 MNXM6407 N6-monoubiquitinyl-[protein]-L-lysine C8H16N3O2R3 2 *[NH2+]CC(=O)NCCCC[C@H]([NH2+]*)C(*)=O chebi:134522 MNXM6408 protoanemonin C5H4O2 0 96.0841 InChI=1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2 C=C1OC(=O)C=C1 chebi:28906 RNYZJZKPGHQTJR-UHFFFAOYSA-N MNXM6409 D-psicose-L-lysine C12H25N2O7 1 309.3356 InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10-,11+/m0/s1 [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C([O-])=O chebi:61403 BFSYFTQDGRDJNV-CDEVMZEPSA-O MNXM6410 PtsG-EIIA NA seed:cpd16205 MNXM6411 PtsG-EIIA-phosphate NA seed:cpd16206 MNXM6414 quercetin 7-O-beta-D-glucoside C21H19O12 -1 463.3689 InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/p-1/t13-,15-,17+,19-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2cc([O-])c3c(c2)oc(c(O)c3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:28529 BBFYUPYFXSSMNV-HMGRVEAOSA-M MNXM6415 R chebi:8735 MNXM6416 R3coa hs XCO2C21H31N7O15P3S NA bigg:R3coa_hs MNXM6417 R-3-Hydroxyoctadecanoyl-acyl-carrierprotein- C29H55N2O9PRS -1 NA seed:cpd15371 MNXM6418 Rabelomycin C19H13O6 -1 337.3035 InChI=1S/C19H14O6/c1-19(25)6-8-5-11(21)15-16(13(8)12(22)7-19)17(23)9-3-2-4-10(20)14(9)18(15)24/h2-5,20-21,25H,6-7H2,1H3/p-1/t19-/m1/s1 C[C@]1(O)CC(=O)c2c(C1)cc([O-])c1C(=O)c3c(O)cccc3C(=O)c21 chebi:32086 JJOLHRYZQSDLSA-LJQANCHMSA-M MNXM6419 RCl RCl 0 NA seed:cpd11847 MNXM6421 Reduced rubredoxin NA seed:cpd11651 MNXM6422 (12R)-hydroxy-(9Z)-octadecenoate C18H33O3 -1 297.4534 InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9-/t17-/m1/s1 CCCCCC[C@@H](O)C\C=C/CCCCCCCC([O-])=O chebi:91295 WBHHMMIMDMUBKC-QJWNTBNXSA-M MNXM6424 (6aS,12aS)-9-hydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6a,12a-dihydro-6H-[1]benzopyrano[3,4-b][1]benzopyran-12-one C23H24O6 0 396.4331 InChI=1S/C23H24O6/c1-12(2)5-6-13-16(24)8-7-14-22(25)21-15-9-18(26-3)19(27-4)10-17(15)28-11-20(21)29-23(13)14/h5,7-10,20-21,24H,6,11H2,1-4H3/t20-,21+/m1/s1 COc1cc2OC[C@H]3Oc4c(CC=C(C)C)c(O)ccc4C(=O)[C@H]3c2cc1OC chebi:92599 GBVCHRDRVDOMQV-RTWAWAEBSA-N MNXM6425 rotenone C23H22O6 0 394.4172 InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 [H][C@@]1(Cc2c(O1)ccc1C(=O)[C@@]3([H])c4cc(OC)c(OC)cc4OC[C@@]3([H])Oc21)C(C)=C chebi:28201 JUVIOZPCNVVQFO-HBGVWJBISA-N MNXM6426 tRNA containing N(1)-methylguanine chebi:17267 MNXM6427 tRNA containing N(2)-methylguanine chebi:16306 MNXM6428 RX RX 0 [*]* chebi:17792 MNXM6430 Saturated-Fatty-Acyl-ACPs NA seed:cpd28167 MNXM6431 semiquinone chebi:15817 MNXM6432 sibirene C15H24 0 204.3511 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3 CC(C)C1=CC2C(=C)CCCC2(C)CC1 chebi:49231 ALUIZDJKPCNAGJ-UHFFFAOYSA-N MNXM6433 sinapoyl D-glucoside C17H22O10 0 386.3506 InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17?/m1/s1 COc1cc(\C=C\C(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O chebi:18428 XRKBRPFTFKKHEF-CNMVGKJOSA-N MNXM6435 2-acyl-3-O-(beta-D-galactosyl)-sn-glycerol C10H17O9R 0 OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC([*])=O chebi:18063 MNXM6436 soyasapogenol E C30H48O3 0 456.7003 InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1 [H][C@@]12CC(C)(C)CC(=O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C chebi:62444 FNRBOAGVUNHDIL-LMZUXBMISA-N MNXM6437 spheroiden-2-one C41H58O2 0 582.898 InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:62480 ZQFURSYWJPLAJR-FZFXUSNISA-N MNXM6439 Stearoyl-[acyl-carrier protein] C18H35ORS 0 NA seed:cpd12458 MNXM6440 Stearoylcardiolipin (B. subtilis) C81H156O17P2 -2 1462 NA seed:cpd15793 MNXM6441 Stizolobate C9H8NO6 -1 226.1635 InChI=1S/C9H9NO6/c10-5(8(12)13)1-4-2-6(9(14)15)16-7(11)3-4/h2-3,5H,1,10H2,(H,12,13)(H,14,15)/p-1 [NH3+]C(Cc1cc(oc(=O)c1)C([O-])=O)C([O-])=O chebi:9274 KQZBVNZAEQASKU-UHFFFAOYSA-M MNXM6442 Stizolobinate C9H8NO6 -1 226.1635 InChI=1S/C9H9NO6/c10-5(7(11)12)3-4-1-2-6(8(13)14)16-9(4)15/h1-2,5H,3,10H2,(H,11,12)(H,13,14)/p-1 [NH3+]C(Cc1ccc(oc1=O)C([O-])=O)C([O-])=O chebi:9275 GHFJNBYZGVNAOV-UHFFFAOYSA-M MNXM6443 streptothricin D C31H63N12O10 5 763.9036 InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/p+5/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,29+/m0/s1 [H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+] chebi:60829 WUJTXMVGXDQPNN-OTQKCRDJSA-S MNXM6444 streptothricin D acid C31H65N12O11 5 781.9189 InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/p+5/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,28+/m0/s1 [H][C@@]1(N\C(N[C@]1([H])C([O-])=O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](O)C[NH3+] chebi:60839 DLWGZGTWTREZQM-UFFKCXTPSA-S MNXM6445 a sulfamate HNO3SR -1 [O-]S(=O)(=O)N[*] chebi:131822 MNXM6446 syringin C17H24O9 0 372.3671 InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 COc1cc(\C=C\CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:9380 QJVXKWHHAMZTBY-GCPOEHJPSA-N MNXM6447 Tststeroneglc C25H36O8 0 NA bigg:tststeroneglc NA MNXM6448 tetra-methyl hexacosanoate C30H59O2 -1 451 NA seed:cpd16036 MNXM6449 Tethex3coa C45H66N7O17P3S -4 NA bigg:tethex3coa NA MNXM6450 tetradecanoyl-9-ene-CoA 0 NA seed:cpd16830 MNXM6451 three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) & tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain) C111H167N21O58 -6 2721 NA seed:cpd15508 MNXM6452 thyroxine sulfate C15H10I4NO7S -1 855.926 InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/p-1 [NH3+]C(Cc1cc(I)c(Oc2cc(I)c(OS([O-])(=O)=O)c(I)c2)c(I)c1)C([O-])=O chebi:58910 QYXIJUZWSSQICT-UHFFFAOYSA-M MNXM6453 5-Carboxy-2-pentenoyl-CoA C27H37N7O19P3S -5 888.607 InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b6-4+/t15-,20-,21-,22?,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCC([O-])=O chebi:34453 ZFXICKRXPZTFPB-UWIQVNQSSA-I MNXM6454 trans-2,6-dimethyl-5-methylenehept-2-enoic acid C10H15O2 -1 167.2254 InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/p-1/b9-6+ CC(C)C(=C)C\C=C(/C)C([O-])=O chebi:27050 HZNKOKJSWBRPRJ-RMKNXTFCSA-M MNXM6455 trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA C31H46N7O17P3S -4 913.722 InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b19-8+/t20-,23-,24-,25?,29-/m1/s1 CC(C)C(=C)C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:29742 MPYXOYHSKAAPLW-WIBDGYJISA-J MNXM6456 Trans-D2-decenoyl-ACPs C10H17OSR NA seed:cpd28273 MNXM6457 tri-methyl behenic acid C25H49O2 -1 381 NA seed:cpd16043 MNXM6458 N1,N5,N10-Tricaffeoyl spermidine C34H37N3O9 0 631.6723 InChI=1S/C34H37N3O9/c38-26-10-4-23(20-29(26)41)7-13-32(44)35-16-1-2-18-37(34(46)15-9-25-6-12-28(40)31(43)22-25)19-3-17-36-33(45)14-8-24-5-11-27(39)30(42)21-24/h4-15,20-22,38-43H,1-3,16-19H2,(H,35,44)(H,36,45)/b13-7+,14-8+,15-9+ Oc1ccc(\C=C\C(=O)NCCCCN(CCCNC(=O)\C=C\c2ccc(O)c(O)c2)C(=O)\C=C\c2ccc(O)c(O)c2)cc1O chebi:81478 ZKNHGZHOGBDPIA-ZOWBABNGSA-N MNXM6459 N1,N5,N10-Triferuloyl spermidine C37H43N3O9 0 673.752 InChI=1S/C37H43N3O9/c1-47-32-23-26(7-13-29(32)41)10-16-35(44)38-19-4-5-21-40(37(46)18-12-28-9-15-31(43)34(25-28)49-3)22-6-20-39-36(45)17-11-27-8-14-30(42)33(24-27)48-2/h7-18,23-25,41-43H,4-6,19-22H2,1-3H3,(H,38,44)(H,39,45)/b16-10+,17-11+,18-12+ COc1cc(\C=C\C(=O)NCCCCN(CCCNC(=O)\C=C\c2ccc(O)c(OC)c2)C(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O chebi:81479 KMJWIBDYGUTEFB-WLJYFSRTSA-N MNXM6460 tRNA-pseudouridine-31 NA seed:cpd28577 MNXM6464 UDP-4-keto-rhamnose C15H20N2O16P2 -2 546.2717 InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6+,9+,10+,11+,12+,13?,14+/m0/s1 C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O chebi:81012 DDWGQQADOIMFOI-QSIMHORSSA-L MNXM6465 UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-alpha-glutamyl-L-lysine C34H52N7O24P2 -3 1004.7583 InChI=1S/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/p-3/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33+/m0/s1 C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C(=O)N[C@@H](CCCC[NH3+])C([O-])=O chebi:9837 RLNOPSGEZLGFAH-BSIIKIOPSA-K MNXM6466 UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine C43H67N10O27P2 -3 1217.992 InChI=1S/C43H70N10O27P2/c1-17(44)34(61)45-13-8-7-9-23(38(65)47-18(2)35(62)48-20(4)40(66)67)50-27(56)11-10-24(41(68)69)51-36(63)19(3)46-37(64)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)59)79-82(73,74)80-81(71,72)75-16-26-30(58)32(60)39(77-26)53-14-12-28(57)52-43(53)70/h12,14,17-21,23-26,29-33,39,42,54,58-60H,7-11,13,15-16,44H2,1-6H3,(H,45,61)(H,46,64)(H,47,65)(H,48,62)(H,49,55)(H,50,56)(H,51,63)(H,66,67)(H,68,69)(H,71,72)(H,73,74)(H,52,57,70)/p-3/t17-,18+,19-,20+,21?,23-,24+,25+,26+,29+,30+,31+,32+,33+,39+,42+/m0/s1 C[C@H]([NH3+])C(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O chebi:71358 BJRIMGIVIIHCDH-UGSCTMCDSA-K MNXM6468 MurNAc-L-Ala-D-isoglutaminyl-L-Lys-(N(6)-penta-Gly)-D-Ala-D-Ala-diphospho-di-trans,octa-cis-undecaprenyl-GlcNAc C104H170N14O30P2 -2 2158.487 InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/p-2/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103+,104-/m1/s1 C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O chebi:62236 CXIOLGPNCLFPPI-SUNKJSOLSA-L MNXM6469 Urdamycin G C37H46O14 0 714.7527 InChI=1S/C37H46O14/c1-16-22(38)7-9-27(48-16)50-25-13-24(47-18(3)31(25)41)19-5-6-20-29(32(19)42)33(43)21-11-12-36(46)15-35(4,45)14-26(40)37(36,30(21)34(20)44)51-28-10-8-23(39)17(2)49-28/h5-6,11-12,16-18,22-25,27-28,31,38-39,41-42,45-46H,7-10,13-15H2,1-4H3/t16-,17-,18+,22-,23-,24+,25+,27-,28-,31+,35-,36-,37-/m0/s1 C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)c1ccc2C(=O)C3=C(C=C[C@]4(O)C[C@@](C)(O)CC(=O)[C@]34O[C@H]3CC[C@H](O)[C@H](C)O3)C(=O)c2c1O chebi:32282 NXMILGRUJOPZOM-WCWCMWHBSA-N MNXM6470 Urdamycinone F C25H28O11 0 504.4832 InChI=1S/C25H28O11/c1-9-19(29)12(26)5-14(36-9)10-3-4-11-16(20(10)30)22(32)17-13(27)6-24(34)8-23(2,33)7-15(28)25(24,35)18(17)21(11)31/h3-4,9,12-14,19,26-27,29-30,33-35H,5-8H2,1-2H3/t9-,12-,13-,14-,19-,23+,24+,25+/m1/s1 C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1ccc2C(=O)C3=C([C@H](O)C[C@]4(O)C[C@@](C)(O)CC(=O)[C@]34O)C(=O)c2c1O chebi:32284 AAMCJNYIOAHDFN-BCCCWXECSA-N MNXM6471 tRNA-uridine-38-39 NA seed:cpd28585 MNXM6472 Uridylyl-[protein-PII] NA seed:cpd12702 MNXM6473 uroporphyrin III C40H30N4O16 -8 822.6878 InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- [O-]C(=O)CCc1c(CC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O chebi:15436 VZVFNUAIRVUCEW-UJJXFSCMSA-F MNXM6475 vanillylamine C8H12NO2 1 154.1858 InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3/p+1 COc1cc(C[NH3+])ccc1O chebi:46958 WRPWWVNUCXQDQV-UHFFFAOYSA-O MNXM6476 beta-gentiobiose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O metacyc:CPD-3605 DLRVVLDZNNYCBX-LIZSDCNHSA-N MNXM6478 epsilon-rhodomycinone C22H20O9 0 428.3888 InChI=1S/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16-,22+/m0/s1 CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC chebi:75291 PYFOXRACBORDCT-GOSXWKPOSA-N MNXM6479 G00011 NA seed:cpd29768 MNXM6483 N2m2masn C50H83N4O35X 0 NA bigg:n2m2masn MNXM6484 (+)-coniine C8H18N 1 128.2347 InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/p+1/t8-/m0/s1 CCC[C@H]1CCCC[NH2+]1 chebi:28322 NDNUANOUGZGEPO-QMMMGPOBSA-O MNXM6486 (+)-Sophorol C16H12O6 0 300.2629 InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m1/s1 Oc1ccc2C(=O)[C@H](COc2c1)c1cc2OCOc2cc1O chebi:80394 FAPWSAQOVOBPCP-LLVKDONJSA-N MNXM6487 (-)-cis-carveol C10H16O 0 152.2334 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m1/s1 CC(=C)[C@@H]1CC=C(C)[C@H](O)C1 chebi:227 BAVONGHXFVOKBV-NXEZZACHSA-N MNXM6488 (-)-epiafzelechin C15H14O5 0 274.2687 InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1 chebi:31028 RSYUFYQTACJFML-UKRRQHHQSA-N MNXM6489 (-)-epigallocatechin C15H14O7 0 306.2675 InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 chebi:42255 XMOCLSLCDHWDHP-IUODEOHRSA-N MNXM6492 (1,3-beta-D-glucosyl)n (C6H10O5)n.H2O 0 chebi:37671 MNXM6494 (1-naphthyl)methanol C11H10O 0 158.1965 InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2 OCc1cccc2ccccc12 chebi:38137 PBLNHHSDYFYZNC-UHFFFAOYSA-N MNXM6495 (10S)-Juvenile hormone III acid diol C15H25O4 -1 269.3571 InChI=1S/C15H26O4/c1-11(8-9-13(16)15(3,4)19)6-5-7-12(2)10-14(17)18/h6,10,13,16,19H,5,7-9H2,1-4H3,(H,17,18)/p-1/b11-6+,12-10+/t13-/m0/s1 C\C(CC[C@H](O)C(C)(C)O)=C/CC\C(C)=C\C([O-])=O chebi:80538 UULZSWLWBGEDTD-WGRJTNITSA-M MNXM6496 (11Z,14Z)-eicosadienoyl-CoA C41H66N7O17P3S -4 1053.988 InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:76410 YCKYOUVXZZJCIU-YGYQDCEASA-J MNXM6497 (11Z,14Z,17Z)-eicosatrienoyl-CoA C41H64N7O17P3S -4 1051.972 InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:74328 BVBYYRVLCDMZNJ-UBQHHBPXSA-J MNXM6498 (13R)-edaxadiene C20H34O 0 290.4834 InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19-,20+/m0/s1 [H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC[C@@](C)(O)C=C chebi:63178 TXBORCBWDUAHAC-MFHCWRBVSA-N MNXM6499 (1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene C20H24N3O7S -1 450.486 InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/p-1/t13-,14-,15+,18+/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C(=O)NCC([O-])=O)C([O-])=O chebi:33995 HBBDHJOSZGOTBV-OIPACUDHSA-M MNXM6500 (1R,2S)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol C6H4Cl4O2 0 249.907 InChI=1S/C6H4Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h5-6,11-12H/t5-,6+ O[C@H]1[C@@H](O)C(Cl)=C(Cl)C(Cl)=C1Cl chebi:23310 QMPJUPQCSWMOMB-OLQVQODUSA-N MNXM6501 (1S)-1,23,25-trihydroxy-24-oxocalciol C27H42O5 0 446.6194 InChI=1S/C27H42O5/c1-16(13-24(30)25(31)26(3,4)32)21-10-11-22-18(7-6-12-27(21,22)5)8-9-19-14-20(28)15-23(29)17(19)2/h8-9,16,20-24,28-30,32H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24?,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)C(=O)C(C)(C)O chebi:47813 ARRIBDAUGOLZSJ-QEEPAQDXSA-N MNXM6502 (1S)-1,23-dihydroxy-24,25,26,27-tetranorcalciol C23H36O3 0 360.5301 InChI=1S/C23H36O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,15,19-22,24-26H,2,4-5,8-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1 [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCO chebi:47818 QKSLGXKBRJBRQD-NKLFQLIUSA-N MNXM6503 (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene C20H24N3O7S -1 450.486 InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/p-1/t13-,14-,15-,18-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CS[C@H]1C=Cc2ccccc2[C@@H]1O)C(=O)NCC([O-])=O)C([O-])=O chebi:34000 HBBDHJOSZGOTBV-XSWJXKHESA-M MNXM6504 (2'S)-Deoxymyxol 2'-alpha-L-fucoside C46H66O6 0 715.0126 InChI=1S/C46H66O6/c1-32(18-12-13-19-33(2)21-15-24-35(4)27-29-39-37(6)26-17-31-45(39,8)9)20-14-22-34(3)23-16-25-36(5)28-30-40(46(10,11)50)52-44-43(49)42(48)41(47)38(7)51-44/h12-16,18-25,27-30,38,40-44,47-50H,17,26,31H2,1-11H3/b13-12+,20-14+,21-15+,23-16+,29-27+,30-28+,32-18+,33-19+,34-22+,35-24+,36-25+/t38-,40-,41+,42+,43-,44-/m0/s1 C[C@@H]1O[C@@H](O[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O chebi:80193 LQRQZOJVMFJJLX-LJSSMQLHSA-N MNXM6506 (2,4,5-trichlorophenoxy)acetate C8H4Cl3O3 -1 254.475 InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1 [O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl chebi:19331 SMYMJHWAQXWPDB-UHFFFAOYSA-M MNXM6507 (20R)-17,20-dihydroxypregn-4-en-3-one C21H32O3 0 332.477 InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16-,17+,18+,19+,20+,21+/m1/s1 [H][C@@]12CC[C@](O)([C@@H](C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:36723 MASCESDECGBIBB-FSHQYNQFSA-N MNXM6508 (22R,23R)-22,23-Dihydroxycampesterol C28H48O3 0 432.6789 InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3/t17-,18-,20-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1 [H][C@@]1(CCC2[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C chebi:80401 UJGZOSZMMQGHPD-SBFVNBAVSA-N MNXM6509 (2E,4E)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxo-octa-2,4-dienoate C14H8Cl5O4 -1 417.476 InChI=1S/C14H9Cl5O4/c15-8-3-1-7(2-4-8)11(14(17,18)19)10(20)6-5-9(16)12(21)13(22)23/h1-6,11,21H,(H,22,23)/p-1/b6-5-,12-9+ O\C(C([O-])=O)=C(\Cl)/C=C\C(=O)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl chebi:29000 HXBWHTRCTIAYBX-ZCRLHDOISA-M MNXM6510 (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA C45H66N7O17P3S -4 1102.031 InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1 CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:76364 UYOKHWFEUAJFMG-UIYHDVLFSA-J MNXM6514 (3R)-3-hydroxy-8'-apo-beta-carotenal C30H40O2 0 432.6374 InChI=1S/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1 [H]C(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C chebi:53159 AVPAEFHIEZLSLZ-QCPGYTKSSA-N MNXM6516 (3R)-all-trans-3-hydroxyretinal C20H28O2 0 300.4351 InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1 [H]C(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C chebi:52228 QPRQNCDEPWLQRO-ZCEAMUHZSA-N MNXM6517 (3R)-piperidine-3-carboxamide C6H13N2O 1 129.1797 InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)/p+1/t5-/m1/s1 NC(=O)[C@@H]1CCC[NH2+]C1 chebi:60118 BVOCPVIXARZNQN-RXMQYKEDSA-O MNXM6518 (3R)-piperidine-3-carboxylate C6H11NO2 0 129.157 InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1 [O-]C(=O)[C@@H]1CCC[NH2+]C1 chebi:60120 XJLSEXAGTJCILF-RXMQYKEDSA-N MNXM6519 (3R,6R)-3-isopropenyl-4-hydroxy-hexano-6-lactone C10H16O3 0 184.2322 InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10-/m1/s1 [H][C@]1(CC[C@](C)(O)OC(=O)C1)C(C)=C seed:cpd22539 ZZVPZXLETLTSEB-PSASIEDQSA-N MNXM6520 (4S)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone C10H16O3 0 184.2322 InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10?/m0/s1 CC(=C)[C@H]1CCC(C)(O)OC(=O)C1 chebi:82207 ZZVPZXLETLTSEB-PEHGTWAWSA-N MNXM6521 (4-chlorophenoxy)acetic acid C8H6ClO3 -1 185.585 InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/p-1 [O-]C(=O)COc1ccc(Cl)cc1 chebi:1808 SODPIMGUZLOIPE-UHFFFAOYSA-M MNXM6524 (6R)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide phosphate C21H28N7O18P3 -4 759.4066 InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 NC(=O)C1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]2O)[C@H](O)CC1 chebi:64077 SZKXTJUOKARGIY-MTKBYBFRSA-J MNXM6525 (S)-3-hydroxy-(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA C45H68N7O18P3S -4 1120.046 InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1 CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:76366 NNEPPYNERZEJEE-VUGYPBMHSA-J MNXM6526 3-oxo-(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA C45H66N7O18P3S -4 1118.03 InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:76367 UIAGUJIMVQPSDP-QOJZHLSOSA-J MNXM6529 (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate C22H33O2 -1 329.4968 InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O chebi:77224 YUFFSWGQGVEMMI-JLNKQSITSA-M MNXM6530 (9S,10S)-9,10-dihydrophenanthrene-9,10-diol C14H12O2 0 212.2439 InChI=1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14-/m0/s1 O[C@@H]1[C@@H](O)c2ccccc2-c2ccccc12 chebi:28951 MFXNBQWUTDDOKE-KBPBESRZSA-N MNXM6531 G2m8masn C82H137N2O65X 0 NA bigg:g2m8masn MNXM6533 (alpha-D-mannosyl)3-beta-D-mannosyl-diacetylchitodiphosphodolichol C55H94N2O37P2 -2 1436 NA seed:cpd15252 MNXM6534 M4masn C46H77N2O35X 0 NA bigg:m4masn MNXM6536 M5masnB1 C52H87N2O40X 0 NA bigg:m5masnB1 MNXM6537 M6masnC C58H97N2O45X 0 NA bigg:m6masnC MNXM6538 M6masnB2 C58H97N2O45X 0 NA bigg:m6masnB2 MNXM6539 M7masnB C64H107N2O50X 0 NA bigg:m7masnB MNXM6543 (enterobacterial common antigen)x3 undecaprenyl-diphosphate C127H203N9O52P2 0 2749.9473 InChI=1S/C127H203N9O52P2/c1-25-60(2)36-26-37-61(3)38-27-39-62(4)40-28-41-63(5)42-29-43-64(6)44-30-45-65(7)46-31-47-66(8)48-32-49-67(9)50-33-51-68(10)52-34-53-69(11)54-35-55-70(12)59-169-189(165,166)188-190(167,168)187-124-94(136-82(24)148)98(152)107(85(58-139)175-124)178-123-93(135-81(23)147)101(155)112(115(186-123)118(163)164)183-127-104(158)109(88(73(15)172-127)130-76(18)142)180-120-90(132-78(20)144)97(151)106(84(57-138)174-120)177-122-92(134-80(22)146)100(154)111(114(185-122)117(161)162)182-126-103(157)108(87(72(14)171-126)129-75(17)141)179-119-89(131-77(19)143)96(150)105(83(56-137)173-119)176-121-91(133-79(21)145)99(153)110(113(184-121)116(159)160)181-125-102(156)95(149)86(71(13)170-125)128-74(16)140/h25,37,39,41,43,45,47,49,51,53,55,71-73,83-115,119-127,137-139,149-158H,26-36,38,40,42,44,46,48,50,52,54,56-59H2,1-24H3,(H,128,140)(H,129,141)(H,130,142)(H,131,143)(H,132,144)(H,133,145)(H,134,146)(H,135,147)(H,136,148)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)/b60-25+,61-37+,62-39+,63-41+,64-43+,65-45+,66-47+,67-49+,68-51+,69-53+,70-55+/t71-,72-,73-,83-,84-,85-,86+,87+,88+,89-,90-,91+,92+,93+,94-,95?,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112+,113+,114+,115+,119?,120-,121-,122-,123-,124-,125-,126-,127-/m1/s1 [H]\C(C)=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)COP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O[C@@]3([H])O[C@]([H])(C)[C@]([H])(N=C(C)O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@]5([H])O[C@]([H])(C(O)=O)[C@@]([H])(O[C@@]6([H])O[C@]([H])(C)[C@]([H])(N=C(C)O)[C@]([H])(OC7([H])O[C@]([H])(CO)[C@@]([H])(O[C@]8([H])O[C@]([H])(C(O)=O)[C@@]([H])(O[C@@]9([H])O[C@]([H])(C)[C@]([H])(N=C(C)O)C([H])(O)[C@@]9([H])O)[C@]([H])(O)[C@]8([H])N=C(C)O)[C@]([H])(O)[C@@]7([H])N=C(C)O)[C@@]6([H])O)[C@]([H])(O)[C@]5([H])N=C(C)O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])N=C(C)O seed:cpd15456 AEBNALYOCQHPHC-FKUZKRBFSA-N MNXM6545 (enterobacterial common antigen)x4 undecaprenyl-diphosphate C151H240N12O67P2 0 3357.509 InChI=1S/C151H240N12O67P2/c1-29-65(2)40-30-41-66(3)42-31-43-67(4)44-32-45-68(5)46-33-47-69(6)48-34-49-70(7)50-35-51-71(8)52-36-53-72(9)54-37-55-73(10)56-38-57-74(11)58-39-59-75(12)64-205-231(201,202)230-232(203,204)229-147-107(163-91(28)179)112(184)124(95(63-167)213-147)217-146-106(162-90(27)178)116(188)131(135(228-146)139(199)200)224-151-120(192)127(99(79(16)209-151)155-83(20)171)220-142-102(158-86(23)174)111(183)123(94(62-166)212-142)216-145-105(161-89(26)177)115(187)130(134(227-145)138(197)198)223-150-119(191)126(98(78(15)208-150)154-82(19)170)219-141-101(157-85(22)173)110(182)122(93(61-165)211-141)215-144-104(160-88(25)176)114(186)129(133(226-144)137(195)196)222-149-118(190)125(97(77(14)207-149)153-81(18)169)218-140-100(156-84(21)172)109(181)121(92(60-164)210-140)214-143-103(159-87(24)175)113(185)128(132(225-143)136(193)194)221-148-117(189)108(180)96(76(13)206-148)152-80(17)168/h29,41,43,45,47,49,51,53,55,57,59,76-79,92-135,140-151,164-167,180-192H,30-40,42,44,46,48,50,52,54,56,58,60-64H2,1-28H3,(H,152,168)(H,153,169)(H,154,170)(H,155,171)(H,156,172)(H,157,173)(H,158,174)(H,159,175)(H,160,176)(H,161,177)(H,162,178)(H,163,179)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)/b65-29+,66-41+,67-43+,68-45+,69-47+,70-49+,71-51+,72-53+,73-55+,74-57+,75-59+/t76-,77-,78-,79-,92-,93-,94-,95-,96+,97+,98+,99+,100-,101-,102-,103+,104+,105+,106+,107-,108+,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125?,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,140-,141?,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-/m1/s1 [H]\C(C)=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)COP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O[C@@]3([H])O[C@]([H])(C)[C@]([H])(N=C(C)O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@]5([H])O[C@]([H])(C(O)=O)[C@@]([H])(O[C@@]6([H])O[C@]([H])(C)[C@]([H])(N=C(C)O)[C@]([H])(OC7([H])O[C@]([H])(CO)[C@@]([H])(O[C@]8([H])O[C@]([H])(C(O)=O)[C@@]([H])(O[C@@]9([H])O[C@]([H])(C)[C@]([H])(N=C(C)O)C([H])(O[C@@]%10([H])O[C@]([H])(CO)[C@@]([H])(O[C@]%11([H])O[C@]([H])(C(O)=O)[C@@]([H])(O[C@@]%12([H])O[C@]([H])(C)[C@]([H])(N=C(C)O)[C@]([H])(O)[C@@]%12([H])O)[C@]([H])(O)[C@]%11([H])N=C(C)O)[C@]([H])(O)[C@@]%10([H])N=C(C)O)[C@@]9([H])O)[C@]([H])(O)[C@]8([H])N=C(C)O)[C@]([H])(O)[C@@]7([H])N=C(C)O)[C@@]6([H])O)[C@]([H])(O)[C@]5([H])N=C(C)O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])N=C(C)O seed:cpd15458 CVYQIROAIKSYLV-HBQGRVRBSA-N MNXM6548 (KDO)4-lipid IVA C100H170N2O51P2 -8 2278.3545 InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(107)45-73(116)101-77-89(143-75(118)47-61(109)43-39-35-31-27-23-19-15-11-7-3)83(124)71(141-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(108)42-38-34-30-26-22-18-14-10-6-2)90(144-76(119)48-62(110)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(142-91)58-140-97(93(125)126)50-68(80(121)85(148-97)65(113)54-104)146-99(95(129)130)52-70(82(123)87(150-99)67(115)56-106)147-100(96(131)132)51-69(81(122)86(151-100)66(114)55-105)145-98(94(127)128)49-63(111)79(120)84(149-98)64(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-8/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1 CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O[C@@]6(C[C@@H](O)[C@@H](O)[C@H](O6)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC chebi:60363 TYLUQSNCPDWDDX-CHQVSXKGSA-F MNXM6555 (R)-(+)-citronellol C10H20O 0 156.2652 InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1 C[C@@H](CCO)CCC=C(C)C chebi:10360 QMVPMAAFGQKVCJ-SNVBAGLBSA-N MNXM6556 (R)-3-hydroxy-cis-palm-9-eoyl-[acyl-carrier protein] C27H49N2O9PRS -1 NA seed:cpd15369 MNXM6557 (R)-3-hydroxy-cis-vacc-11-enoyl-[acyl-carrier protein] C29H53N2O9PRS -1 NA seed:cpd15370 MNXM6558 (R)-N-methylcoclaurine C18H22NO3 1 300.3716 InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m1/s1 COc1cc2CC[NH+](C)[C@H](Cc3ccc(O)cc3)c2cc1O chebi:57755 BOKVLBSSPUTWLV-MRXNPFEDSA-O MNXM6559 (R)-N-tert-butylpiperazine-2-carboxamide C9H20N3O 1 186.2741 InChI=1S/C9H19N3O/c1-9(2,3)12-8(13)7-6-10-4-5-11-7/h7,10-11H,4-6H2,1-3H3,(H,12,13)/p+1/t7-/m1/s1 CC(C)(C)NC(=O)[C@H]1C[NH2+]CCN1 chebi:60254 OEZDMLLCIUSINT-SSDOTTSWSA-O MNXM6560 (S)-(-)-citronellal C10H18O 0 154.2493 InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1 [H]C(=O)C[C@@H](C)CCC=C(C)C chebi:368 NEHNMFOYXAPHSD-JTQLQIEISA-N MNXM6562 (S)-Chiral alcohol C16H15O6 -1 303.2872 InChI=1S/C16H16O6/c1-8(17)14-10(6-11(18)7-13(20)21)5-9-3-2-4-12(19)15(9)16(14)22/h2-4,11,18-19H,5-7H2,1H3,(H,20,21)/p-1/t11-/m0/s1 CC(=O)C1=C(C[C@H](O)CC([O-])=O)Cc2cccc(O)c2C1=O chebi:81700 XORAIIJQEIRUFP-NSHDSACASA-M MNXM6564 (S)-norreticuline C18H22NO4 1 316.371 InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m0/s1 COc1ccc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc23)cc1O chebi:28611 FVEMXQCEJGGXJB-AWEZNQCLSA-O MNXM6565 (Z)-4-(2-hydroxy-5-sulfonatophenyl)-2-oxobut-3-enoate C10H6O7S -2 270.217 InChI=1S/C10H8O7S/c11-8-4-2-7(18(15,16)17)5-6(8)1-3-9(12)10(13)14/h1-5,11H,(H,13,14)(H,15,16,17)/p-2/b3-1- Oc1ccc(cc1\C=C/C(=O)C([O-])=O)S([O-])(=O)=O chebi:18814 ZRICKMGOUHGYSD-IWQZZHSRSA-L MNXM6567 1'-Hydroxy-gamma-carotene glucoside C46H68O6 0 717.0285 InChI=1S/C46H68O6/c1-33(18-11-12-19-34(2)21-15-25-37(5)28-29-39-38(6)27-17-30-45(39,7)8)20-13-22-35(3)23-14-24-36(4)26-16-31-46(9,10)52-44-43(50)42(49)41(48)40(32-47)51-44/h11-15,18-25,28-29,40-44,47-50H,16-17,26-27,30-32H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,33-18+,34-19+,35-22+,36-24+,37-25+/t40-,41-,42+,43-,44+/m1/s1 C\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C chebi:80135 WWXDXMCAUBHMOT-JBFWJIDASA-N MNXM6568 1(F)-beta-D-fructosylsucrose C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O chebi:16885 VAWYEUIPHLMNNF-OESPXIITSA-N MNXM6569 1,1-dichloro-2-(4-chloro-2,3-dihydroxyphenyl)-2-(4-chlorophenyl)ethylene C14H8Cl4O2 0 350.024 InChI=1S/C14H8Cl4O2/c15-8-3-1-7(2-4-8)11(14(17)18)9-5-6-10(16)13(20)12(9)19/h1-6,19-20H Oc1c(Cl)ccc(C(=C(Cl)Cl)c2ccc(Cl)cc2)c1O chebi:28959 FLLUEFJGXSALFO-UHFFFAOYSA-N MNXM6570 1,1-Dichloroethylene epoxide C2H2Cl2O 0 112.943 InChI=1S/C2H2Cl2O/c3-2(4)1-5-2/h1H2 ClC1(Cl)CO1 chebi:34032 DPVAHOUXGQHEOI-UHFFFAOYSA-N MNXM6571 Inulin C24H42O21 0 666.5777 InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 [H][C@]1(CO)O[C@@](CO)(OC[C@@]2(OC[C@@]3(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)O[C@]([H])(CO)[C@@]([H])(O)[C@]3([H])O)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@@]([H])(O)[C@]1([H])O seed:cpd11602 FLDFNEBHEXLZRX-DLQNOBSRSA-N MNXM6572 1,2-bis(4-hydroxyphenyl)propan-2-ol C15H16O3 0 244.2857 InChI=1S/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3 CC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1 chebi:31035 ODPHPWGPPAECAJ-UHFFFAOYSA-N MNXM6573 1,2-dianteisoheptadecanoyl-sn-glycerol 3-phosphate C37H72O8P -1 675 NA seed:cpd15678 MNXM6574 1,2-dianteisopentadecanoyl-sn-glycerol 3-phosphate C33H64O8P -1 619 NA seed:cpd15681 MNXM6575 1,2-Dihydrophthalic acid C8H6O4 -2 166.1319 InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-6H,(H,9,10)(H,11,12)/p-2 [O-]C(=O)C1C=CC=CC1C([O-])=O chebi:80385 OYUWHGGWLCJJNP-UHFFFAOYSA-L MNXM6576 1,2-Dihydroxy-1,2-dihydrophenylacetyl-CoA C29H40N7O19P3S -4 915 NA seed:cpd16740 MNXM6577 1,2-dihydroxy-7-hydroxymethylnaphthalene C11H10O3 0 190.1953 InChI=1S/C11H10O3/c12-6-7-1-2-8-3-4-10(13)11(14)9(8)5-7/h1-5,12-14H,6H2 OCc1ccc2ccc(O)c(O)c2c1 chebi:18890 WJAGQFGIDQJIGK-UHFFFAOYSA-N MNXM6579 1,2-dihydroxyfluorene C13H10O2 0 198.2173 InChI=1S/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2 Oc1ccc2-c3ccccc3Cc2c1O chebi:28565 ZQLOWXRDVDYRGA-UHFFFAOYSA-N MNXM6580 1,2-diisoheptadecanoyl-sn-glycerol 3-phosphate C37H72O8P -1 675 NA seed:cpd15677 MNXM6581 1,2-diisohexadecanoyl-sn-glycerol 3-phosphate C35H68O8P -1 647 NA seed:cpd15682 MNXM6582 1,2-diisopentadecanoyl-sn-glycerol 3-phosphate C33H64O8P -1 619 NA seed:cpd15680 MNXM6583 1,2-diisotetradecanoyl-sn-glycerol 3-phosphate C31H60O8P -1 591 NA seed:cpd15679 MNXM6584 1,2-ditetradecanoyl-sn-glycerol C31H60O5 0 512.8051 InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1 CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC chebi:80651 JFBCSFJKETUREV-LJAQVGFWSA-N MNXM6585 (1S,2R)-1,2-epoxy-1,2-dihydrophenanthrene C14H10O 0 194.2286 InChI=1S/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H/t13-,14+/m1/s1 O1[C@@H]2C=Cc3c(ccc4ccccc34)[C@H]12 chebi:37094 ALTXUIJFJAHUPS-KGLIPLIRSA-N MNXM6586 1,4-dihydroxy-6-naphthoate C11H7O4 -1 203.1714 InChI=1S/C11H8O4/c12-9-3-4-10(13)8-5-6(11(14)15)1-2-7(8)9/h1-5,12-13H,(H,14,15)/p-1 Oc1ccc(O)c2cc(ccc12)C([O-])=O chebi:64254 HVZYIHBMRFYBRI-UHFFFAOYSA-M MNXM6587 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate C6H7O30P8 -13 806.899 InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m1/s1 OP([O-])(=O)OP([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O chebi:77983 HHQOOERQSFJGEP-SLWYWOEDSA-A MNXM6589 1-O-(1Z-alkenyl)-sn-glycero-3-phosphate C5H8O6PR -2 O[C@H](CO\C=C/[*])COP([O-])([O-])=O chebi:77283 MNXM6590 1-(3,4-Dihydroxyphenyl)-1-decene-3,5-dione C16H20O4 0 276.3276 InChI=1S/C16H20O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h6-11,17,19-20H,2-5H2,1H3/b8-6+,13-11- CCCCC\C(O)=C\C(=O)\C=C\c1ccc(O)c(O)c1 chebi:81310 VORIGGILTDYIOW-ANFDWSRQSA-N MNXM6591 1-O-(1Z-alkenyl)-sn-glycero-3-phosphoethanolamine C7H15NO6PR 0 [NH3+]CCOP([O-])(=O)OC[C@H](O)CO\C=C/[*] chebi:77288 MNXM6592 1-(beta-D-ribofuranosyl)-1,4-dihydronicotinamide C11H16N2O5 0 256.2551 InChI=1S/C11H16N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1,3-4,7-9,11,14-16H,2,5H2,(H2,12,17)/t7-,8-,9-,11-/m1/s1 NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chebi:55458 MAKBMGXNXXXBFE-TURQNECASA-N MNXM6593 1-18:2-2-16:1-monogalactosyldiacylglycerol C43H76O10 0 753.0575 InChI=1S/C43H76O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-19,22,36-37,40-44,47-49H,3-10,12,14-16,20-21,23-35H2,1-2H3/b13-11-,18-17+,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 CCCCCCCC\C=C/CCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C\C\C=C/CCCCC metacyc:CPD-8075 HGHVCQZWRZWQKS-CPHKDGEVSA-N MNXM6594 (2S)-1-O-(7Z,10Z)-hexadecadienoyl-2-O-linoleoyl-3-O-beta-D-galactopyranosyl-sn-glycerol C43H74O10 0 751.0417 InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11-14,17-19,22,36-37,40-44,47-49H,3-10,15-16,20-21,23-35H2,1-2H3/b13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC\C=C/C\C=C/CCCCC chebi:83006 DJVQAKQVQXIHEL-UILGYWMGSA-N MNXM6595 1,2-dilinoleoyl-sn-glycero-3-phosphocholine C44H80NO8P 0 782.0817 InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1 CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC chebi:42027 FVXDQWZBHIXIEJ-LNDKUQBDSA-N MNXM6596 1-4-D-xylooligosaccharides C20H34O17 0 546 NA seed:cpd21753 MNXM6598 1-Acyl-sn-glycero-3-phosphoethanolamine tetradecanoyl C19H40NO7P 0 425 NA seed:cpd15314 MNXM6599 1-Acyl-sn-glycero-3-phosphoethanolamine (n-C14:1) C19H38NO7P1 0 NA bigg:1agpe141 NA MNXM6600 1-Acyl-sn-glycero-3-phosphoethanolamine hexadecanoyl C21H44NO7P 0 453 NA seed:cpd15316 MNXM6601 1-Acyl-sn-glycero-3-phosphoethanolamine (n-C16:1) C21H42NO7P1 0 NA bigg:1agpe161 NA MNXM6603 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) C20H40O9P -1 455.5005 InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/p-1/t18-,19+/m0/s1 CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO chebi:72826 LUTDZDAPSDZVAL-RBUKOAKNSA-M MNXM6604 1-Acyl-sn-glycero-3-phosphoglycerol (n-C14:1) C20H38O9P1 -1 NA bigg:1agpg141 NA MNXM6605 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) C22H44O9P -1 483.5537 InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21+/m0/s1 CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO chebi:72825 BVJSKAUUFXBDOB-LEWJYISDSA-M MNXM6606 1-Acyl-sn-glycero-3-phosphoglycerol (n-C16:1) C22H42O9P1 -1 NA bigg:1agpg161 NA MNXM6607 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) C24H48O9P -1 511.6068 InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)/p-1/t22-,23+/m0/s1 CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO chebi:72827 HFJVKBVEKQHVTO-XZOQPEGZSA-M MNXM6608 1-Acyl-sn-glycero-3-phosphoglycerol octadec-11-enoyl C24H46O9P -1 509 NA seed:cpd15324 MNXM6610 1-alkylglycero-3-phosphoethanolamine C5H13NO6PR 0 [NH3+]CCOP([O-])(=O)OCC(O)CO[*] chebi:78202 MNXM6611 1-Fluorocyclohexadiene-cis,cis-1,2-diol C6H7FO2 0 130.117 InChI=1S/C6H7FO2/c7-6(9)4-2-1-3-5(6)8/h1-5,8-9H/t5-,6+/m0/s1 O[C@H]1C=CC=C[C@]1(O)F chebi:80526 AERDYPVCYXMHIV-NTSWFWBYSA-N MNXM6613 (2-amino-1-hydroxyethyl)phosphonate C2H8NO4P 0 141.063 InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7) [NH3+]CC(O)P(O)([O-])=O chebi:78245 RTTXIBKRJFIBBG-UHFFFAOYSA-N MNXM6614 1-hydroxy-2-naphthaldehyde C11H8O2 0 172.18 InChI=1S/C11H8O2/c12-7-9-6-5-8-3-1-2-4-10(8)11(9)13/h1-7,13H Oc1c(C=O)ccc2ccccc12 chebi:28091 OITQDWKMIPXGFL-UHFFFAOYSA-N MNXM6615 1-hydroxyanthraquinone C14H8O3 0 224.2115 InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H Oc1cccc2C(=O)c3ccccc3C(=O)c12 chebi:28877 BTLXPCBPYBNQNR-UHFFFAOYSA-N MNXM6616 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide C12H15NO 0 189.2536 InChI=1S/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3 C[N+]1([O-])CCC(=CC1)c1ccccc1 chebi:17472 FZVSMNOAJGWONA-UHFFFAOYSA-N MNXM6617 1-methylnaphthalene C11H10 0 142.1971 InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3 Cc1cccc2ccccc12 chebi:50717 QPUYECUOLPXSFR-UHFFFAOYSA-N MNXM6618 1-Nitrosonaphthalene C10H7NO 0 157.1687 InChI=1S/C10H7NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H O=Nc1cccc2ccccc12 chebi:34108 HXOPMUIUKYURIC-UHFFFAOYSA-N MNXM6619 a 1-O-alkyl-2-acetyl-3-acyl-sn-glycerol C6H8O5R2 0 CC(=O)O[C@H](CO[*])COC([*])=O chebi:17473 MNXM6620 1,2-diacylglycero-3-phospho-1-inositol(1-) C11H16O13PR2 -1 OC1C(O)C(O)C(OP([O-])(=O)OCC(COC([*])=O)OC([*])=O)C(O)C1O chebi:78231 MNXM6622 1-organyl-2-lyso-sn-glycero-3-phospholipid C3H6O6PR2 -1 O[C@H](CO[*])COP([O-])(=O)O[*] chebi:76590 MNXM6623 1-sn-phosphatidylethanolamine C7H12NO8PR2 0 [NH3+]CCOP([O-])(=O)OC[C@H](COC([*])=O)OC([*])=O chebi:60262 MNXM6625 10-carboxy-13-deoxycarminomycin C27H29NO11 0 543.5193 InChI=1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1 CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O chebi:77077 MMYTYGXIKKVLES-AGMCFEMXSA-N MNXM6626 licarbazepine C15H14N2O2 0 254.2839 InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) NC(=O)N1c2ccccc2CC(O)c2ccccc12 chebi:701 BMPDWHIDQYTSHX-UHFFFAOYSA-N MNXM6627 10-methylstearic acid C19H37O2 -1 297 NA seed:cpd15992 MNXM6628 100-2 C31H36O12 0 600.6103 InChI=1S/C31H36O12/c1-13-18(32)6-7-22(42-13)43-31-21(34)11-29(3,39)12-30(31,40)9-8-17-24(31)28(38)16-5-4-15(26(36)23(16)27(17)37)20-10-19(33)25(35)14(2)41-20/h4-5,8-9,13-14,18-20,22,25,32-33,35-36,39-40H,6-7,10-12H2,1-3H3/t13-,14+,18-,19+,20+,22-,25+,29-,30-,31-/m0/s1 C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2ccc([C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)c(O)c2C1=O chebi:31049 KTRHQPOPFOJYBM-RKMMAMRYSA-N MNXM6629 104-2 C25H23O9 -1 467.4453 InChI=1S/C25H24O9/c1-9-21(29)15(27)6-17(34-9)10-3-4-11-20(22(10)30)24(32)12-5-14(26)13-7-25(2,33)8-16(28)18(13)19(12)23(11)31/h3-5,9,15,17,21,26-27,29-30,33H,6-8H2,1-2H3/p-1/t9-,15-,17-,21-,25-/m1/s1 C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1ccc2C(=O)c3c(cc([O-])c4C[C@@](C)(O)CC(=O)c34)C(=O)c2c1O chebi:31051 WOFFYFKONQZKOV-MMELWNKQSA-M MNXM6632 11H-14,15-EETA C20H31O4 -1 335.4583 InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/p-1/b6-4-,10-7-,16-15+ CCCCCC1OC1\C=C\C(O)C\C=C/C\C=C/CCCC([O-])=O chebi:34137 WLMZMBKVRPUYIG-LTCHCNGXSA-M MNXM6634 12,13-dihydroxy-(9Z)-octadecenoate C18H33O4 -1 313.4528 InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/p-1/b11-8- CCCCCC(O)C(O)C\C=C/CCCCCCCC([O-])=O chebi:84028 CQSLTKIXAJTQGA-FLIBITNWSA-M MNXM6635 12-oxo-leukotriene B4 C20H29O4 -1 333.4424 InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1 CCCCC\C=C/CC(=O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O chebi:133309 SJVWVCVZWMJXOK-NOJHDUNKSA-M MNXM6636 12-methyl-tetra-decanoyl-ACP C26H49N2O8PRS -1 NA seed:cpd11515 MNXM6637 12-methyl-tridecanoyl-ACP C25H47N2O8PRS -1 NA seed:cpd11565 MNXM6638 13,14-dihydro-Delta(12)-prostaglandin J2(1-) C20H29O4 -1 333.4424 InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/p-1/b7-4-,18-14+/t16-,17-/m0/s1 CCCCC[C@H](O)C\C=C1/[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O chebi:133424 TUXFWOHFPFBNEJ-GJGHEGAFSA-M MNXM6639 13-[O(2')-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy]docosanoate O(6'')-acetate C36H65O14 -1 721.8934 InChI=1S/C36H66O14/c1-3-4-5-6-10-13-16-19-25(20-17-14-11-8-7-9-12-15-18-21-28(39)40)47-36-34(32(44)29(41)26(22-37)48-36)50-35-33(45)31(43)30(42)27(49-35)23-46-24(2)38/h25-27,29-37,41-45H,3-23H2,1-2H3,(H,39,40)/p-1/t25?,26-,27-,29-,30-,31+,32+,33-,34-,35+,36-/m1/s1 [H]C(CCCCCCCCC)(CCCCCCCCCCCC([O-])=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd26860 DYDPBEMJTPLKEJ-BNKHDULBSA-M MNXM6641 Retinal cis 13 C20H28O 0 NA bigg:retinal_cis_13 NA MNXM6642 13-deoxydaunorubicin C27H32NO9 1 514.5437 InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/p+1/t11-,14-,16-,17-,22+,27-/m0/s1 CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1 chebi:75297 XAMIMZAWZUSOPA-JIGXQNLBSA-O MNXM6643 13-Dihydrocarminomycin C26H30NO10 1 516.5166 InChI=1S/C26H29NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,10?,13-,15-,16-,21+,26-/m0/s1 CC(O)[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 chebi:31058 YXBSCYMMPXQFDS-XELZYMDQSA-O MNXM6644 13-methyl-tetra-decanoyl-ACP C26H49N2O8PRS -1 NA seed:cpd11540 MNXM6645 15,17-seco-F430-17-acid C42H47N6NiO14 -5 918 NA seed:cpd15905 MNXM6646 15H-11,12-EETA C20H31O4 -1 335.4583 InChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/p-1/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1 CCCCC[C@H](O)\C=C\C1OC1C\C=C/C\C=C/CCCC([O-])=O chebi:34160 GELFSVXLSDZDHE-YZSNCDGGSA-M MNXM6648 16-Oxo-palmitate C16H29O3 -1 269.4002 InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h15H,1-14H2,(H,18,19)/p-1 [O-]C(=O)CCCCCCCCCCCCCCC=O seed:cpd20867 NKVUEIHJDGURIA-UHFFFAOYSA-M MNXM6649 16beta-hydroxysteroid chebi:17354 MNXM6650 17-Oxosparteine C15H25N2O 1 249.3713 InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/p+1/t11?,12?,13-,14+/m0/s1 [H][C@@]12CCCCN1C(=O)C1CC2C[NH+]2CCCC[C@]12[H] chebi:81549 YQMWQSMYVPLYDI-CLRIEMFWSA-O MNXM6651 18-oxooleic acid C18H31O3 -1 295.4375 InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,17H,3-16H2,(H,20,21)/p-1/b2-1- [H]C(=O)CCCCCCC\C=C/CCCCCCCC([O-])=O chebi:133357 SNOSCANYFCXCGY-UPHRSURJSA-M MNXM6653 19-epi-Cathenamine C21H22N2O3 0 350.411 InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/t12-,15+,19+/m1/s1 [H][C@@]12C[C@@]3([H])C(=CN1CCc1c2[nH]c2ccccc12)[C@@H](C)OC=C3C(=O)OC chebi:802 BXTHVTLKWJZGAA-YFROIQMUSA-N MNXM6654 19-Hydroxytabersonine C21H25N2O3 1 353.4343 InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/p+1/t13?,19-,20-,21-/m0/s1 [H][C@@]12[NH+]3CC[C@]11C(Nc4ccccc14)=C(C[C@@]2(C=CC3)C(C)O)C(=O)OC chebi:797 XDGRXQNYJMQLPU-VFZBCNBRSA-O MNXM6655 19-hydroxytetrangulol C19H12O5 0 320.2956 InChI=1S/C19H12O5/c20-8-9-6-10-4-5-12-17(15(10)14(22)7-9)19(24)11-2-1-3-13(21)16(11)18(12)23/h1-7,20-22H,8H2 OCc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1 chebi:31063 QPPVCGOBYRQSAG-UHFFFAOYSA-N MNXM6656 1ag3p_BS C1868H3636O700P100 -200 40352 NA seed:cpd11424 MNXM6657 2''-nucleotidylgentamicin chebi:16528 MNXM6660 a 2'-deoxyribonucleoside 5'-diphosphate C5H8O9P2R -3 O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O chebi:73316 MNXM6661 2'-hydroxybiochanin A C16H11O6 -1 299.2555 InChI=1S/C16H12O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-7,17-19H,1H3/p-1 COc1ccc(c(O)c1)-c1coc2cc([O-])cc(O)c2c1=O chebi:31064 OZEVXMDBOINMTC-UHFFFAOYSA-M MNXM6662 2,2',3-trihydroxy-3'-methoxy-5,5'-dicarboxybiphenyl C15H10O8 -2 318.2362 InChI=1S/C15H12O8/c1-23-11-5-7(15(21)22)3-9(13(11)18)8-2-6(14(19)20)4-10(16)12(8)17/h2-5,16-18H,1H3,(H,19,20)(H,21,22)/p-2 COc1cc(cc(c1O)-c1cc(cc(O)c1O)C([O-])=O)C([O-])=O chebi:81694 IOAGJFSRYOGIAF-UHFFFAOYSA-L MNXM6663 2,22,25-trideoxyecdysone C27H44O3 0 416.6365 InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-21,23,28,30H,6-15H2,1-5H3/t18-,19+,20-,21+,23+,25-,26-,27-/m1/s1 [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:19290 FADCOUQPHXGWQS-ZCDXYYCTSA-N MNXM6664 2,22-Dideoxy-3-dehydroecdysone C27H42O4 0 430.62 InChI=1S/C27H42O4/c1-17(7-6-11-24(2,3)30)19-10-14-27(31)21-16-23(29)22-15-18(28)8-12-25(22,4)20(21)9-13-26(19,27)5/h16-17,19-20,22,30-31H,6-15H2,1-5H3/t17-,19-,20+,22+,25-,26-,27-/m1/s1 [H][C@]12CC[C@]3(C)[C@H](CC[C@@]3(O)C1=CC(=O)[C@]1([H])CC(=O)CC[C@]21C)[C@H](C)CCCC(C)(C)O chebi:80533 ADJIOBLYKGQIDH-NOVLVJNXSA-N MNXM6665 2,3-bis(4-hydroxyphenyl)-1,2-propanediol C15H16O4 0 260.2851 InChI=1S/C15H16O4/c16-10-15(19,12-3-7-14(18)8-4-12)9-11-1-5-13(17)6-2-11/h1-8,16-19H,9-10H2 OCC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1 chebi:19304 ABSPGUJLBOZTPT-UHFFFAOYSA-N MNXM6667 a (2R,3R)-flavan-3-ol C15H4O2R10 0 O[C@@H]1C([*])c2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] chebi:134086 MNXM6669 2,3-di-O-geranyl-sn-glycero-1-phospho-myo-inositol C49H82O11P -1 877 NA seed:cpd15844 MNXM6671 2,3-di-O-geranyl-sn-glycerol-1-phospho-3'-sn-glycerol phosphate C46H77O11P2 -3 867 NA seed:cpd15843 MNXM6673 2,3-O-phytanyl-sn-glycero-1-phosphoethanolamine C45H94NO6P 0 775 NA seed:cpd15858 MNXM6674 2,4',6,6'-Tetranitro-2',4-azoxytoluene C14H10N6O9 0 406.264 InChI=1S/C14H10N6O9/c1-7-11(3-10(17(22)23)6-12(7)18(24)25)15-16(21)9-4-13(19(26)27)8(2)14(5-9)20(28)29/h3-6H,1-2H3/b16-15- Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)\N=[N+](/[O-])c1cc(c(C)c(c1)[N+]([O-])=O)[N+]([O-])=O chebi:80487 XDCFBFUDTDVION-NXVVXOECSA-N MNXM6675 2,4,5-Trihydroxytoluene C7H8O3 0 140.1366 InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3 Cc1cc(O)c(O)cc1O chebi:81668 QKGQHTCUNGPCIA-UHFFFAOYSA-N MNXM6676 2,4,6-trichloroanisole C7H5Cl3O 0 211.473 InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3 COc1c(Cl)cc(Cl)cc1Cl chebi:19333 WCVOGSZTONGSQY-UHFFFAOYSA-N MNXM6677 2,4,6-trihydroxytoluene C7H8O3 0 140.1366 InChI=1S/C7H8O3/c1-4-6(9)2-5(8)3-7(4)10/h2-3,8-10H,1H3 Cc1c(O)cc(O)cc1O chebi:19336 BPHYZRNTQNPLFI-UHFFFAOYSA-N MNXM6678 2,4-diamino-6-hydroxylaminotoluene C7H11N3O 0 153.1817 InChI=1S/C7H11N3O/c1-4-6(9)2-5(8)3-7(4)10-11/h2-3,10-11H,8-9H2,1H3 Cc1c(N)cc(N)cc1NO chebi:19341 DAAYGLKRMDTNSS-UHFFFAOYSA-N MNXM6679 2,4-diaminotoluene C7H10N2 0 122.1677 InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3 Cc1ccc(N)cc1N chebi:34237 VOZKAJLKRJDJLL-UHFFFAOYSA-N MNXM6680 2,4-dichlorotoluene dihydrodiol C7H8Cl2O2 0 195.043 InChI=1S/C7H8Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,6-7,10-11H,1H3/t6-,7+/m0/s1 [H][C@]1(O)C(C)=C(Cl)C=C(Cl)[C@@]1([H])O seed:cpd22851 VDFGOHREQMFVSY-NKWVEPMBSA-N MNXM6681 cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate C7H7O5 -1 171.128 InChI=1S/C7H8O5/c1-4(3-8)5(9)2-6(10)7(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1/b5-4+,6-2+ C\C(C=O)=C(/O)\C=C(\O)C([O-])=O chebi:81669 YKJSDORVRVLNNE-JYZMYEGWSA-M MNXM6682 2,5-dichlorophenol C6H3Cl2O -1 161.994 InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1 [O-]c1cc(Cl)ccc1Cl chebi:27929 RANCECPPZPIPNO-UHFFFAOYSA-M MNXM6683 Dmhptcrn C16H35NO4 0 NA bigg:dmhptcrn NA MNXM6684 2,6-diamino-4-nitrotoluene C7H9N3O2 0 167.1653 InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 Cc1c(N)cc(cc1N)[N+]([O-])=O chebi:19389 SPOWAUDUGZVURQ-UHFFFAOYSA-N MNXM6685 2,6-diamino-4-hydroxy-5-formamidopyrimidine C5H6N5O2 -1 168 InChI=1S/C5H6N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1H,(H,8,11)(H4,6,7,9,10,12)/q-1/CRV:2-1 NA seed:cpd23830 NA MNXM6686 2,6-dibromophenol C6H3Br2O -1 250.896 InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H/p-1 [O-]c1c(Br)cccc1Br chebi:19391 SSIZLKDLDKIHEV-UHFFFAOYSA-M MNXM6687 2,6-dihydroxycyclohexane-1-carbonyl-CoA C28H42N7O19P3S -4 905.657 InChI=1S/C28H46N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-16,18,20-22,26,36-37,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t14?,15?,16-,18?,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1O chebi:28576 IDVOAQDDLQQSLO-CXCAYBSSSA-J MNXM6688 2,6-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA C31H46N7O18P3S -4 929.722 InChI=1S/C31H50N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18,20,23-25,29,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t18?,20-,23-,24-,25?,29-/m1/s1 CC(C)C(=C)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:29469 ZDNHBFFDLIHLER-RUGIFTTKSA-J MNXM6689 (S)-Hemiketal C16H15O6 -1 303.2872 InChI=1S/C16H16O6/c1-16(21)14-9(6-10(22-16)7-12(18)19)5-8-3-2-4-11(17)13(8)15(14)20/h2-4,10,17,21H,5-7H2,1H3,(H,18,19)/p-1/t10-,16?/m0/s1 CC1(O)O[C@H](CC([O-])=O)CC2=C1C(=O)c1c(O)cccc1C2 chebi:81702 YIEUIGLDTPWIHC-VQVVDHBBSA-M MNXM6690 2-Alkylmalic acid C4H3O5R -2 OC([*])(CC([O-])=O)C([O-])=O chebi:80994 MNXM6691 2-amino-3-oxoadipic acid C6H8NO5 -1 174.132 InChI=1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)/p-1 [NH3+]C(C([O-])=O)C(=O)CCC([O-])=O chebi:28095 HXWZRYKURKEOSO-UHFFFAOYSA-M MNXM6692 2-amino-4-carboxypyrimidine C5H5N3O2 0 139.1121 InChI=1S/C5H5N3O2/c6-5-7-2-1-3(8-5)4(9)10/h1-2H,(H,9,10)(H2,6,7,8) [O-]C(=O)c1cc[nH]c(=[NH2+])n1 seed:cpd21853 GKFPFLBDQJVJIH-UHFFFAOYSA-N MNXM6693 Isoxanthopterin C6H6N5O2 1 180.1436 InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)/p+1 Oc1cnc2c(O)nc(=[NH2+])[nH]c2n1 seed:cpd02466 GLKCOBIIZKYKFN-UHFFFAOYSA-O MNXM6694 2-Bromoacetaldehyde C2H3BrO 0 122.949 InChI=1S/C2H3BrO/c3-1-2-4/h2H,1H2 BrCC=O chebi:34263 NMPVEAUIHMEAQP-UHFFFAOYSA-N MNXM6695 2-bromomaleylacetate C6H3BrO5 -2 234.99 InChI=1S/C6H5BrO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/p-2/b4-1+ [O-]C(=O)CC(=O)\C=C(\Br)C([O-])=O chebi:19480 BUEHDPHFFMWTBP-DAFODLJHSA-L MNXM6696 2-Carboxy-2-hydroxy-8-carboxychromene C11H6O6 -2 234.1628 InChI=1S/C11H8O6/c12-9(13)7-3-1-2-6-4-5-11(16,10(14)15)17-8(6)7/h1-5,16H,(H,12,13)(H,14,15)/p-2 OC1(Oc2c(C=C1)cccc2C([O-])=O)C([O-])=O chebi:34265 QTUUVCOZQOTVCR-UHFFFAOYSA-L MNXM6697 2-Chloro-5-methylmaleylacetate C7H5ClO5 -2 204.566 InChI=1S/C7H7ClO5/c1-3(6(10)11)5(9)2-4(8)7(12)13/h2-3H,1H3,(H,10,11)(H,12,13)/p-2/b4-2+ CC(C([O-])=O)C(=O)\C=C(\Cl)C([O-])=O chebi:81656 KECVAQLNZFMLLN-DUXPYHPUSA-L MNXM6699 a 2-deoxy-alpha-D-glucoside C6H11O5R 0 OC[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)O[*] chebi:37449 MNXM6700 2-deoxy-scyllo-inosamine C6H14NO4 1 164.1791 InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/p+1/t2-,3+,4+,5-,6-/m0/s1 [NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O chebi:65003 QXQNRSUOYNMXDL-KGJVWPDLSA-O MNXM6701 2-deoxyecdysone C27H44O5 0 448.6353 InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1 [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O chebi:19566 CRAPXAGGASWTPU-VQOIUDCISA-N MNXM6702 2-deoxystreptamine C6H16N2O3 2 164.2017 InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4+,5-,6- [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O chebi:65069 DTFAJAKTSMLKAT-JDCCYXBGSA-P MNXM6703 2-dimethylaminoethylphosphonic acid C4H12NO3P 0 153.1167 InChI=1S/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8) C[NH+](C)CCP(O)([O-])=O chebi:7265 QVUUJUCAEDDQDR-UHFFFAOYSA-N MNXM6704 2-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate C7H6FO4 -1 173.1191 InChI=1S/C7H7FO4/c8-7(12)4-2-1-3-6(7,11)5(9)10/h1-4,11-12H,(H,9,10)/p-1/t6-,7-/m0/s1 O[C@@]1(F)C=CC=C[C@]1(O)C([O-])=O chebi:80524 NFSYZVMLOFNIDD-BQBZGAKWSA-M MNXM6705 2-formylindan-1-one C10H8O2 0 160.1693 InChI=1S/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,8H,5H2 [H]C(=O)C1Cc2ccccc2C1=O chebi:27534 NWROWRUAPHQSLF-UHFFFAOYSA-N MNXM6706 3-(all-trans-hexaprenyl)benzene-1,2-diol C36H54O2 0 518.8128 InChI=1S/C36H54O2/c1-28(2)14-8-15-29(3)16-9-17-30(4)18-10-19-31(5)20-11-21-32(6)22-12-23-33(7)26-27-34-24-13-25-35(37)36(34)38/h13-14,16,18,20,22,24-26,37-38H,8-12,15,17,19,21,23,27H2,1-7H3/b29-16+,30-18+,31-20+,32-22+,33-26+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O chebi:1107 LXZAKEGPNJYZBT-LSRIWWPWSA-N MNXM6707 2-hexaprenyl-6-methoxy-1,4-benzoquinone C37H54O3 0 546.8229 InChI=1S/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+ COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O chebi:27752 SCPRZSDIZDIQOW-FRICUITQSA-N MNXM6708 2-hydroxy-1-phenyl-1-propanone C9H10O2 0 150.1745 InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,10H,1H3 CC(O)C(=O)c1ccccc1 chebi:63553 WLVPRARCUSRDNI-UHFFFAOYSA-N MNXM6710 2-hydroxy-3-carboxybenzylidenepyruvic acid C11H6O6 -2 234.1628 InChI=1S/C11H8O6/c12-8(11(16)17)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,14,15)(H,16,17)/p-2/b5-4+ Oc1c(\C=C\C(=O)C([O-])=O)cccc1C([O-])=O chebi:19602 NCSHNHYNPKPIAU-SNAWJCMRSA-L MNXM6711 2-Hydroxy-3-methyl-beta-keto-L-tyrosyl-[pcp] C10H10NO4SR 0 Cc1c(O)ccc(C(=O)[C@H](N)C(=O)S[*])c1O chebi:31081 MNXM6712 2-hydroxy-3-methylacyl-CoA C25H37N7O18P3SR -4 CC([*])C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:58783 MNXM6713 2-Hydroxy-3-methylbenzalpyruvate C11H9O4 -1 205.1873 InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/p-1/b6-5- Cc1cccc(\C=C/C(=O)C([O-])=O)c1O chebi:34281 DWONKORAGIKGGD-WAYWQWQTSA-M MNXM6714 2-hydroxy-3-methylhexadecanoyl-CoA(4-) C38H64N7O18P3S -4 1031.939 InChI=1S/C38H68N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)29(47)37(51)67-20-19-40-27(46)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(48)36(61-26)45-24-44-28-33(39)42-23-43-34(28)45/h23-26,29-32,36,47-49H,5-22H2,1-4H3,(H,40,46)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-4/t25?,26-,29?,30-,31-,32+,36-/m1/s1 CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:58784 NOYKDOHWNYIPQD-MYAUCQMWSA-J MNXM6717 2-hydroxy-4-carboxypyrimidine C5H3N2O3 -1 139.0895 InChI=1S/C5H4N2O3/c8-4(9)3-1-2-6-5(10)7-3/h1-2H,(H,8,9)(H,6,7,10)/p-1 Oc1nccc(n1)C([O-])=O seed:cpd21871 OEPPJKDEBZBNNG-UHFFFAOYSA-M MNXM6718 2-hydroxy-4-hydroxymethylbenzylidenepyruvic acid C11H9O5 -1 221.1867 InChI=1S/C11H10O5/c12-6-7-1-2-8(10(14)5-7)3-4-9(13)11(15)16/h1-5,12,14H,6H2,(H,15,16)/p-1/b4-3+ [H]C(=CC(=O)C([O-])=O)c1ccc(CO)cc1O chebi:19610 OQOCDFNWSBHKBA-ONEGZZNKSA-M MNXM6719 2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-CoA C31H46N7O18P3S -4 929.722 InChI=1S/C31H50N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-20,23-25,29,39,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17?,18?,19?,20-,23-,24-,25+,29-/m1/s1 CC(=C)C1CCC(C(O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:29473 MHSFKYBKMYLOCI-IFBDJYIYSA-J MNXM6720 2-hydroxy-5-methylquinone C7H5O3 -1 137.1133 InChI=1S/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,10H,1H3/p-1 CC1=CC(=O)C([O-])=CC1=O chebi:88190 BMBZVGUSOUAIMK-UHFFFAOYSA-M MNXM6723 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA C28H40N7O19P3S -4 903.641 InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t14?,16-,18?,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1=O chebi:76527 XUJOIUADEGVEIA-SOAMHPODSA-J MNXM6726 2-Hydroxy-8-methylchromene-2-carboxylate C11H9O4 -1 205.1873 InChI=1S/C11H10O4/c1-7-3-2-4-8-5-6-11(14,10(12)13)15-9(7)8/h2-6,14H,1H3,(H,12,13)/p-1 Cc1cccc2C=CC(O)(Oc12)C([O-])=O chebi:34285 NDNLINRFIZVPBU-UHFFFAOYSA-M MNXM6727 2-Hydroxy-beta-keto-L-tyrosyl-[pcp] C9H8NO4SR 0 N[C@H](C(=O)S[*])C(=O)c1ccc(O)cc1O chebi:31083 MNXM6728 5H-dibenzo[b,f]azepin-2-ol C14H11NO 0 209.2432 InChI=1S/C14H11NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9,15-16H Oc1ccc2Nc3ccccc3C=Cc2c1 chebi:80599 FKCUOSGTQJAUQX-UHFFFAOYSA-N MNXM6730 2-hydroxyisophthalic acid C8H4O5 -2 180.1155 InChI=1S/C8H6O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2 Oc1c(cccc1C([O-])=O)C([O-])=O chebi:19643 WVDGHGISNBRCAO-UHFFFAOYSA-L MNXM6731 2-Oxo-4-hydroxy-5-aminovalerate C5H9NO4 0 147.1293 InChI=1S/C5H9NO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2,6H2,(H,9,10)/t3-/m1/s1 [NH3+]C[C@H](O)CC(=O)C([O-])=O chebi:1241 ICMJZHFYQVZYQN-GSVOUGTGSA-N MNXM6732 2-methoxy-6-(all-trans-polyprenyl)phenol C7H8O2(C5H8)n 0 chebi:62731 MNXM6733 2-Methyl-1-hydroxybutyl-ThPP C17H26N4O8P2S -2 508.424 InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p-2/t10-,15?/m0/s1 CC[C@H](C)C(O)c1sc(CCOP([O-])(=O)OP([O-])([O-])=O)c(C)[n+]1Cc1cnc(C)nc1N chebi:80223 CUBSXOWPMAOFDG-MYHCZTBNSA-L MNXM6734 2-methyl-1-hydroxypropylthiamine diphosphate C16H24N4O8P2S -2 494.397 InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p-2 CC(C)C(O)c1sc(CCOP([O-])(=O)OP([O-])([O-])=O)c(C)[n+]1Cc1cnc(C)nc1N chebi:48522 SSYCSHKTIOHFEZ-UHFFFAOYSA-L MNXM6735 2-methyl-branched fatty aldehyde C3H5OR 0 [H]C(=O)C(C)[*] chebi:49188 MNXM6736 2-methylaminoethylphosphonic acid C3H10NO3P 0 139.0902 InChI=1S/C3H10NO3P/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7) C[NH2+]CCP(O)([O-])=O chebi:7328 KMMKKNKMHUQJAW-UHFFFAOYSA-N MNXM6737 2-methylpentadecanal C16H32O 0 240.4247 InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17/h15-16H,3-14H2,1-2H3 [H]C(=O)C(C)CCCCCCCCCCCCC chebi:49190 AULXFJFWCQVVTN-UHFFFAOYSA-N MNXM6738 2-n-Propyl-2-pentenoic acid C8H13O2 -1 141.1882 InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/p-1/b7-5+ CCC\C(=C/CC)C([O-])=O chebi:80639 ZKNJEOBYOLUGKJ-FNORWQNLSA-M MNXM6739 2-n-Propyl-4-oxopentanoic acid C8H13O3 -1 157.1876 InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)/p-1 CCCC(CC(C)=O)C([O-])=O chebi:80641 HJRMYVTYHORJKC-UHFFFAOYSA-M MNXM6740 2-n-Propyl-4-pentenoic acid C8H13O2 -1 141.1882 InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)/p-1 CCCC(CC=C)C([O-])=O chebi:80634 UMYDNZXEHYSVFY-UHFFFAOYSA-M MNXM6741 2-naphthoyl-CoA C32H38N7O17P3S -4 917.669 InChI=1S/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-8,13,16-17,21,24-26,30,41-42H,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-4/t21-,24-,25-,26+,30-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1 chebi:34300 DPWZDDZXXDPFNM-YGFBVEKBSA-J MNXM6742 Naphthyl-2-methyl-succinic acid C15H12O4 -2 256.2545 InChI=1S/C15H14O4/c16-14(17)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,16,17)(H,18,19)/p-2 [O-]C(=O)CC(Cc1ccc2ccccc2c1)C([O-])=O chebi:34883 PYGFLAQSMTXFMU-UHFFFAOYSA-L MNXM6743 2-all-trans-nonaprenylphenol C51H78O 0 707.1644 InChI=1S/C51H78O/c1-41(2)21-13-22-42(3)23-14-24-43(4)25-15-26-44(5)27-16-28-45(6)29-17-30-46(7)31-18-32-47(8)33-19-34-48(9)35-20-36-49(10)39-40-50-37-11-12-38-51(50)52/h11-12,21,23,25,27,29,31,33,35,37-39,52H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O chebi:84510 MQWDEJWAPBLVSY-SSRAZKMSSA-N MNXM6748 2-O-(3'-hydroxy)phytanyl-3-O-phytanyl-sn-glycero-l-phosphoethanolamine C45H94NO7P 0 791 NA seed:cpd15817 MNXM6750 2-O-(3'-hydroxyl)phytanyl-3-O-phytanyl-sn-glycero-1-phospho-myo-inositol C49H98O12P -1 909 NA seed:cpd15819 MNXM6751 2-O-(3'hydroxy)geranyl-3-O-geranyl-sn-glycero-1-phospho-myo-inositol C49H84O12P -1 895 NA seed:cpd15816 MNXM6752 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol (5 repeating units) C38H58O4 0 578 NA seed:cpd15200 MNXM6753 2-Octaprenyl-6-methoxy-1,4-benzoquinol (5 repeating units) C37H56O3 0 548 NA seed:cpd15199 MNXM6754 2-Octaprenyl3-methyl-6-methoxy-1,4-benzoquinol (5 repeating units) C38H58O3 0 562 NA seed:cpd15201 MNXM6755 2-Octaprenylphenol (5 repeating units) C36H54O 0 502 NA seed:cpd15203 MNXM6756 2-oxindole-3-acetyl-asp C14H12N2O6 -2 304.256 InChI=1S/C14H14N2O6/c17-11(15-10(14(21)22)6-12(18)19)5-8-7-3-1-2-4-9(7)16-13(8)20/h1-4,8,10H,5-6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-2/t8?,10-/m0/s1 [H][C@@](CC([O-])=O)([NH+]=C([O-])CC1([H])C([O-])=[NH+]c2ccccc12)C([O-])=O seed:cpd21900 SDOOMIWSQMGJCL-HTLJXXAVSA-L MNXM6757 2-phospho-L-ascorbate C6H7O9P -2 254.0892 InChI=1S/C6H9O9P/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H2,11,12,13)/p-2/t2-,4+/m0/s1 [H][C@](O)(CO)[C@@]1([H])OC(=O)C(OP(O)([O-])=O)=C1[O-] seed:cpd21906 MIJPAVRNWPDMOR-ZAFYKAAXSA-L MNXM6758 2-Polyprenyl-6-hydroxyphenol (C5H8)nC11H14O2 0 InChI=1S/C16H22O2/c1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(17)16(14)18/h5-6,8-10,17-18H,4,7,11H2,1-3H3/b13-10+ CC(C)=CCC\C(C)=C\Cc1cccc(O)c1O chebi:81178 OHIFDLLQIRSMJS-JLHYYAGUSA-N MNXM6759 2-Pyrroline-2-carboxyl-[pcp] C5H6NOSR 0 [*]SC(=O)C1=CCCN1 chebi:31088 MNXM6760 20-hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoate C20H31O3 -1 319.4589 InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/p-1/b3-1-,6-4-,9-7-,12-10- OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O chebi:76624 NNDIXBJHNLFJJP-DTLRTWKJSA-M MNXM6761 22-hydroxydocosanoate C22H43O3 -1 355.5756 InChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25)/p-1 OCCCCCCCCCCCCCCCCCCCCCC([O-])=O chebi:76304 IBPVZXPSTLXWCG-UHFFFAOYSA-M MNXM6762 22-oxodocosanoate C22H41O3 -1 353.5597 InChI=1S/C22H42O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h21H,1-20H2,(H,24,25)/p-1 [O-]C(=O)CCCCCCCCCCCCCCCCCCCCC=O chebi:76298 PYBWSGBQPKXKOQ-UHFFFAOYSA-M MNXM6763 2425dhvitd3 C27H44O3 0 NA bigg:2425dhvitd3 NA MNXM6764 2425dhvitd2 C28H44O3 0 NA bigg:2425dhvitd2 NA MNXM6766 3',4'-Dihydrorhodovibrin C41H62O2 0 586.9298 InChI=1S/C41H62O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-17,20-29,42H,18-19,30-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O chebi:80153 HZZSQEYTDMZTNV-LPPVHDQUSA-N MNXM6768 3,3',5-tribromobisphenol A C15H12Br3O2 -1 463.967 InChI=1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3/p-1 CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c([O-])c(Br)c1 chebi:33218 WYBOEVJIVYIEJL-UHFFFAOYSA-M MNXM6769 3,3'-dibromobisphenol A C15H14Br2O2 0 386.078 InChI=1S/C15H14Br2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3 CC(C)(c1ccc(O)c(Br)c1)c1ccc(O)c(Br)c1 chebi:33219 CKNCVRMXCLUOJI-UHFFFAOYSA-N MNXM6770 3,3'-T2AM C14H14I2NO2 1 482.0749 InChI=1S/C14H13I2NO2/c15-11-8-10(2-3-13(11)18)19-14-4-1-9(5-6-17)7-12(14)16/h1-4,7-8,18H,5-6,17H2/p+1 [NH3+]CCc1ccc(Oc2ccc(O)c(I)c2)c(I)c1 seed:cpd23700 RKRRCKUQQDVLGU-UHFFFAOYSA-O MNXM6771 3,4-Dihydroanhydrorhodovibrin C41H60O 0 568.9145 InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-18,20-22,24-31H,14,19,23,32-33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C chebi:80152 DNWNJIQHOASZFU-VDCOAXMOSA-N MNXM6772 3,4-dimethoxybenzoic acid C9H9O4 -1 181.1659 InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)/p-1 COc1ccc(cc1OC)C([O-])=O chebi:296881 DAUAQNGYDSHRET-UHFFFAOYSA-M MNXM6775 3,5-Dichloro-2-methylmuconolactone C7H5Cl2O4 -1 224.019 InChI=1S/C7H6Cl2O4/c1-2-3(8)5(13-7(2)12)4(9)6(10)11/h4-5H,1H3,(H,10,11)/p-1 CC1=C(Cl)C(OC1=O)C(Cl)C([O-])=O chebi:81659 LQQCBKRSWIGKFK-UHFFFAOYSA-M MNXM6776 (3,5-dihydroxyphenyl)acetyl-CoA C29H38N7O19P3S -4 913.636 InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-8,10,13-14,18,22-24,28,37-38,41-42H,3-6,9,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/t18-,22-,23-,24+,28-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1cc(O)cc(O)c1 chebi:84554 MAFTTXQJASXWBB-CECATXLMSA-J MNXM6777 2-(3,5-dihydroxyphenyl)-2-oxoacetate C8H5O5 -1 181.1228 InChI=1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)/p-1 Oc1cc(O)cc(c1)C(=O)C([O-])=O chebi:75210 IXVSXZQERGYQTA-UHFFFAOYSA-M MNXM6778 3,6,8-Trimethylallantoin C7H12N4O3 0 200.1952 InChI=1S/C7H12N4O3/c1-8-6(13)10(2)4-5(12)11(3)7(14)9-4/h4H,1-3H3,(H,8,13)(H,9,14) CNC(=O)N(C)C1NC(=O)N(C)C1=O chebi:80471 SUPBSHBVIKDGQN-UHFFFAOYSA-N MNXM6779 3,7-dideoxy-D-threo-hepto-2,6-diulosonate C7H9O6 -1 189 NA seed:cpd15857 MNXM6780 3,7-dideoxy-D-threo-hepto-2-amino-6-ulosonate C7H13NO5 0 191 NA seed:cpd15856 MNXM6781 caffeic acid quinone C9H5O4 -1 177.1341 InChI=1S/C9H6O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/p-1/b4-2+ [O-]C(=O)\C=C\C1=CC(=O)C(=O)C=C1 chebi:133316 QPYQKHOKNCVKGE-DUXPYHPUSA-M MNXM6782 3-hydroxy-3-(4-hydroxyphenyl)propanoyl-CoA C30H40N7O19P3S -4 927.663 InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,18-19,23-25,29,38-39,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t18?,19-,23-,24-,25+,29-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccc(O)cc1 chebi:73500 VDDFXUMTXCQMFM-NVQRUNIKSA-J MNXM6783 3-(all-trans-polyprenyl)benzene-1,2-diol C6H6O2(C5H8)n 0 chebi:62729 MNXM6784 3-[6-(Carboxymethylene)cyclohexa-2,4-dien-1-ylidene]-2-oxopropanate C11H6O5 -2 218.1634 InChI=1S/C11H8O5/c12-9(11(15)16)5-7-3-1-2-4-8(7)6-10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b7-5+,8-6- [O-]C(=O)\C=c1\cccc\c\1=C/C(=O)C([O-])=O chebi:80384 BAPSHYICOLNVCF-YMBWGVAGSA-L MNXM6785 3-Alkylmalic acid C4H3O5R -2 OC(C([*])C([O-])=O)C([O-])=O chebi:80995 MNXM6786 3-amino-5-hydroxybenzoate C7H6NO3 -1 152.128 InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)/p-1 Nc1cc(O)cc(c1)C([O-])=O chebi:71959 QPEJHSFTZVMSJH-UHFFFAOYSA-M MNXM6788 3-Chloro-2-methylmaleylacetate C7H5ClO5 -2 204.566 InChI=1S/C7H7ClO5/c1-3(7(12)13)6(8)4(9)2-5(10)11/h2H2,1H3,(H,10,11)(H,12,13)/p-2/b6-3+ C\C(C([O-])=O)=C(/Cl)C(=O)CC([O-])=O chebi:81661 YXWGPDFKFBYCFE-ZZXKWVIFSA-L MNXM6789 3-chlorophenol C6H5ClO 0 128.556 InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H Oc1cccc(Cl)c1 chebi:38855 HORNXRXVQWOLPJ-UHFFFAOYSA-N MNXM6790 3-Dehydro-2-deoxyecdysone C27H42O5 0 446.6194 InChI=1S/C27H42O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-16,18-19,21-22,29,31-32H,6-14H2,1-5H3/t16-,18+,19-,21-,22+,25+,26+,27+/m0/s1 [H][C@]12CC[C@]3(C)[C@H](CC[C@@]3(O)C1=CC(=O)[C@]1([H])CC(=O)CC[C@]21C)[C@H](C)[C@H](O)CCC(C)(C)O chebi:80532 PDQPHVPWJVSDEA-IHTFJKPZSA-N MNXM6791 3-dehydrosphingosine C18H36NO2 1 298.4834 InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17,20H,2-13,16,19H2,1H3/p+1/b15-14+/t17-/m0/s1 CCCCCCCCCCCCC\C=C\C(=O)[C@@H]([NH3+])CO chebi:20096 VWTPJNGTEYZXFV-ZWKQNVPVSA-O MNXM6792 3-demethylubiquinone-9 C53H79O4 -1 780.1925 InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/p-1/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+ COC1=C([O-])C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O chebi:18238 YFPCPZJYSKOLNK-NSCWJZNLSA-M MNXM6793 3-Dimethylallyl-beta-hydroxy-L-tyrosyl-[pcp] C14H19NO3SR 1 CC(C)=CCc1cc(ccc1O)C(O)[C@H]([NH3+])C(=O)S[*] chebi:31114 MNXM6794 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate C6H6O27P7 -13 726.9191 InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3+,4-,5-,6-/m0/s1 [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O chebi:62922 UPHPWXPNZIOZJL-PTQMNWPWSA-A MNXM6795 3-ethenylcyclohexa-3,5-diene-1,2-diol C8H10O2 0 138.1638 InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2 OC1C=CC=C(C=C)C1O chebi:51007 VQKKVCTZENPFCZ-UHFFFAOYSA-N MNXM6796 3-Fluoro-cis,cis-muconate C6H3FO4 -2 158.0851 InChI=1S/C6H5FO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+ [O-]C(=O)\C=C/C(/F)=C\C([O-])=O chebi:80516 OZSAECPLLVFZIE-BXTBVDPRSA-L MNXM6797 3-fluorobenzoic acid C7H4FO2 -1 139.1044 InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1 [O-]C(=O)c1cccc(F)c1 chebi:20021 MXNBDFWNYRNIBH-UHFFFAOYSA-M MNXM6798 3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate C7H6FO4 -1 173.1191 InChI=1S/C7H7FO4/c8-4-2-1-3-7(12,5(4)9)6(10)11/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1 O[C@H]1C(F)=CC=C[C@]1(O)C([O-])=O chebi:80520 QDUOLNJDJPSHJC-CAHLUQPWSA-M MNXM6799 3-formylsalicylic acid C8H5O4 -1 165.1234 InChI=1S/C8H6O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H,(H,11,12)/p-1 Oc1c(C=O)cccc1C([O-])=O chebi:34334 YOEUNKPREOJHBW-UHFFFAOYSA-M MNXM6800 3-Hydroxy-1-indanone C9H8O2 0 148.1586 InChI=1S/C9H8O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8,10H,5H2 OC1CC(=O)c2ccccc12 chebi:28438 UOBZGMJWBBQSLX-UHFFFAOYSA-N MNXM6801 3h26dm5coa C31H48N7O18P3S -4 NA bigg:3h26dm5coa NA MNXM6802 3-hydroxy-4-methoxybenzoate C8H7O4 -1 167.1393 InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1 COc1ccc(cc1O)C([O-])=O chebi:63797 LBKFGYZQBSGRHY-UHFFFAOYSA-M MNXM6804 3-hydroxy-C14-CoA 0 NA seed:cpd16769 MNXM6805 3-hydroxy-C16-CoA 0 NA seed:cpd16770 MNXM6806 3-hydroxy-C18-CoA 0 NA seed:cpd16771 MNXM6807 3-hydroxy-farnesyl diphosphate C15H27O8P2 -3 397 NA seed:cpd15821 MNXM6808 3-hydroxy-geranyl diphsophate C10H19O8P2 -3 329 NA seed:cpd15823 MNXM6809 3-hydroxy-geranylgeranyl diphosphate C20H35O8P2 -3 465 NA seed:cpd15822 MNXM6810 3-Hydroxycarbamazepine C15H12N2O2 0 252.268 InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) NC(=O)N1c2ccccc2C=Cc2ccc(O)cc12 chebi:80597 QQCFBZCATDIWTH-UHFFFAOYSA-N MNXM6811 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA C28H38N7O18P3S -4 885.626 InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(O)CC=C1 chebi:58801 QDXKTBIXZUTNGC-CRVKRRNDSA-J MNXM6813 3-devinyl-3-(1-hydroxyethyl)chlorophyllide a C35H34MgN4O6 -2 630.974 InChI=1S/C35H37N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-13,15,18,20,40H,8-10H2,1-7H3,(H3,36,37,38,39,41,42,43);/q-1;+2/p-3/t15-,18?,20-;/m0./s1 CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C(C)O)c1=C2 chebi:90792 NVCVIPRLIABPAM-TTWAWOKTSA-K MNXM6814 3-Hydroxylidocaine C14H23N2O2 1 251.3441 InChI=1S/C14H22N2O2/c1-5-16(6-2)9-13(18)15-14-10(3)7-8-12(17)11(14)4/h7-8,17H,5-6,9H2,1-4H3,(H,15,18)/p+1 CC[NH+](CC)CC(=O)Nc1c(C)ccc(O)c1C chebi:80567 PMGUCIDDSCRAMY-UHFFFAOYSA-O MNXM6815 3-Hydroxymonoethylglycinexylidide C12H19N2O2 1 223.2909 InChI=1S/C12H18N2O2/c1-4-13-7-11(16)14-12-8(2)5-6-10(15)9(12)3/h5-6,13,15H,4,7H2,1-3H3,(H,14,16)/p+1 CC[NH2+]CC(=O)Nc1c(C)ccc(O)c1C chebi:80575 YITCMQBVWIHTTA-UHFFFAOYSA-O MNXM6817 3-Iodothyronamine C14H15INO2 1 356.1783 InChI=1S/C14H14INO2/c15-13-9-10(7-8-16)1-6-14(13)18-12-4-2-11(17)3-5-12/h1-6,9,17H,7-8,16H2/p+1 [NH3+]CCc1ccc(Oc2ccc(O)cc2)c(I)c1 chebi:89700 XIINYOJWNGOUPF-UHFFFAOYSA-O MNXM6818 3-Isopropylbut-3-enoyl-CoA C28H42N7O17P3S -4 873.658 InChI=1S/C28H46N7O17P3S/c1-15(2)16(3)10-19(37)56-9-8-30-18(36)6-7-31-26(40)23(39)28(4,5)12-49-55(46,47)52-54(44,45)48-11-17-22(51-53(41,42)43)21(38)27(50-17)35-14-34-20-24(29)32-13-33-25(20)35/h13-15,17,21-23,27,38-39H,3,6-12H2,1-2,4-5H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,21-,22-,23?,27-/m1/s1 CC(C)C(=C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:29483 WVYOQRLDVNRMEW-AXEMQUGESA-J MNXM6819 3-keto-C14-CoA 0 NA seed:cpd16781 MNXM6820 3-keto-C16-CoA 0 NA seed:cpd16782 MNXM6821 3-keto-C18-CoA 0 NA seed:cpd16783 MNXM6822 3-mercaptolactic acid C3H5O3S -1 121.136 InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/p-1/t2-/m0/s1 O[C@@H](CS)C([O-])=O chebi:28580 OLQOVQTWRIJPRE-REOHCLBHSA-M MNXM6823 3-methoxyphenol C7H8O2 0 124.1372 InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3 COc1cccc(O)c1 chebi:52678 ASHGTJPOSUFTGB-UHFFFAOYSA-N MNXM6824 3-Methyl-1-hydroxybutyl-ThPP C17H26N4O8P2S -2 508.424 InChI=1S/C17H28N4O8P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(32-17)5-6-28-31(26,27)29-30(23,24)25/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p-2 CC(C)CC(O)c1sc(CCOP([O-])(=O)OP([O-])([O-])=O)c(C)[n+]1Cc1cnc(C)nc1N chebi:80220 OZAWOYZVNPQFFO-UHFFFAOYSA-L MNXM6825 3-methyl-4-trans-hydroxy-2-butenal C5H8O2 0 100.1158 InChI=1S/C5H8O2/c1-5(4-7)2-3-6/h2-3,7H,4H2,1H3/b5-2+ [H]\C(C=O)=C(\C)CO seed:cpd24484 BSHDRMLUCYMQOP-GORDUTHDSA-N MNXM6826 3-Methyl-beta-keto-L-tyrosyl-[pcp] C10H10NO3SR 0 Cc1cc(ccc1O)C(=O)[C@H](N)C(=O)S[*] chebi:31118 MNXM6827 3-methylsalicylaldehyde C8H8O2 0 136.1479 InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3 [H]C(=O)c1cccc(C)c1O chebi:20110 IPPQNXSAJZOTJZ-UHFFFAOYSA-N MNXM6828 3-methylsalicylic acid C8H7O3 -1 151.1399 InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1 Cc1cccc(C([O-])=O)c1O chebi:20141 WHSXTWFYRGOBGO-UHFFFAOYSA-M MNXM6829 3-methylthiopropanal C4H8OS 0 104.171 InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3 CSCCC=O chebi:49017 CLUWOWRTHNNBBU-UHFFFAOYSA-N MNXM6831 3-monobromobisphenol A C15H15BrO2 0 307.182 InChI=1S/C15H15BrO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3 CC(C)(c1ccc(O)cc1)c1ccc(O)c(Br)c1 chebi:33220 VENULINRALIKKV-UHFFFAOYSA-N MNXM6832 3-monoiodo-L-thyronine C15H14INO4 0 399.1804 InChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/t13-/m0/s1 [H][C@]([NH3+])(Cc1ccc(Oc2ccc(O)cc2)c(I)c1)C([O-])=O seed:cpd23694 SXQVOFSDWXYIRP-ZDUSSCGKSA-N MNXM6833 1,2-diacyl-sn-glycero-3-phospho-1'-(3'-O-L-alanyl)-sn-glycerol C11H18NO11PR2 0 C[C@H]([NH3+])C(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O chebi:75793 MNXM6835 3-oxo-23,24-bisnor-chol-4-en-22-oyl-CoA C43H62N7O18P3S -4 1089.977 InChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 [H][C@@](C)(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:83792 CJJBDUCNUMWUJX-ZKTJOKCMSA-J MNXM6836 3-oxo-behenoyl-ACPs NA seed:cpd22073 MNXM6837 3-oxo-cis-dodec-5-enoyl-[acyl-carrier protein] C23H39N2O9PRS -1 NA seed:cpd15373 MNXM6838 3-oxo-cis-myristol-7-eoyl-[acyl-carrier protein] C25H43N2O9PRS -1 NA seed:cpd15374 MNXM6839 3-oxo-cis-palm-9-eoyl-[acyl-carrier protein] C27H47N2O9PRS -1 NA seed:cpd15375 MNXM6840 3-oxo-cis-vacc-11-enoyl-[acyl-carrier protein] C29H51N2O9PRS -1 NA seed:cpd15376 MNXM6842 3-Oxo-delta1-steroid C19H28O 0 272.425 InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h7,11,13,15-17H,3-6,8-10,12H2,1-2H3 CC12CCCC1C1CCC3CC(=O)C=CC3(C)C1CC2 chebi:1625 LYQLGOGKDQKQAX-UHFFFAOYSA-N MNXM6848 1,2-diacyl-sn-glycero-3-phospho-1'-(3'-O-L-lysyl)-sn-glycerol C14H26N2O11PR2 1 [NH3+]CCCC[C@H]([NH3+])C(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O chebi:75792 MNXM6849 3-Polyprenyl-4,5-dihydroxybenzoate C12H14O4(C5H8)n 0 InChI=1S/C17H22O4/c1-11(2)5-4-6-12(3)7-8-13-9-14(17(20)21)10-15(18)16(13)19/h5,7,9-10,18-19H,4,6,8H2,1-3H3,(H,20,21)/b12-7+ NA seed:cpd17679 NA MNXM6850 3-Vinylcatechol C8H8O2 0 136.1479 InChI=1S/C8H8O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,9-10H,1H2 Oc1cccc(C=C)c1O chebi:27739 PAPAWUGOOGNNAR-UHFFFAOYSA-N MNXM6851 34-DHB-AsbD-Proteins NA seed:cpd22084 MNXM6852 3beta,5beta-Ketotriol C27H44O4 0 432.6359 InChI=1S/C27H44O4/c1-17(7-6-11-24(2,3)30)19-10-14-27(31)21-16-23(29)22-15-18(28)8-12-25(22,4)20(21)9-13-26(19,27)5/h16-20,22,28,30-31H,6-15H2,1-5H3/t17-,18+,19-,20+,22+,25-,26-,27-/m1/s1 [H][C@]12CC[C@]3(C)[C@H](CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)CC[C@]21C)[C@H](C)CCCC(C)(C)O chebi:80530 CRCTVUFFBCIURJ-DJHAZVFJSA-N MNXM6853 3beta,7alpha-Dihydroxy-5-cholestenoate C27H43O4 -1 431.6285 InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/p-1/t16-,17?,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C([O-])=O chebi:81015 GYJSAWZGYQXRBS-GRJZKGIBSA-M MNXM6854 4'-chlorobiphenyl-2,3-diol C12H9ClO2 0 220.652 InChI=1S/C12H9ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,14-15H Oc1cccc(c1O)-c1ccc(Cl)cc1 chebi:28979 DVSRTUCUOATCJD-UHFFFAOYSA-N MNXM6855 4,21-Dehydrocorynantheine aldehyde C21H23N2O3 1 351.4184 InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-13,16,19,22H,1,8-10H2,2H3/p+1/t13-,16-,19-/m0/s1 [H][C@@]12C[C@]([H])(C(=C\O)\C(=O)OC)[C@@]([H])(C=C)C=[N+]1CCc1c2[nH]c2ccccc12 chebi:1737 ALAYFJAHDKALQW-AXHNFQJDSA-O MNXM6856 4,4'-diaponeurosporenal C30H40O 0 416.638 InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+ [H]C(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C chebi:79065 XDVAYNOICRRSLG-ZVLLIQJTSA-N MNXM6857 4,4'-dichlorodiphenylmethane C13H10Cl2 0 237.125 InChI=1S/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2 Clc1ccc(Cc2ccc(Cl)cc2)cc1 chebi:28763 LQGSWLJZAKVBJH-UHFFFAOYSA-N MNXM6858 4,4'-dihydroxy-alpha-methylstilbene C15H14O2 0 226.2705 InChI=1S/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3/b11-10+ [H]C(=C(C)c1ccc(O)cc1)c1ccc(O)cc1 chebi:36028 PMNXCGMIMVLCRP-ZHACJKMWSA-N MNXM6859 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol C30H48O2 0 440.7009 InChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21?,22?,25?,26-,28+,29+,30+/m0/s1 [H]C(C)(CCC=C(C)C)C1([H])CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)C1([H])CC3 seed:cpd24501 PGGIMLIQOHYFIS-XQVXCQOBSA-N MNXM6860 14-hydroxylanosterol C30H50O2 0 442.7168 InChI=1S/C30H50O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,21-22,25-26,31-32H,8,10-19H2,1-7H3/t21-,22-,25+,26+,28-,29-,30-/m1/s1 [H][C@@]1(CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C metacyc:CPD-4568 DWVYYKFZEDMMPU-PUXRVUTHSA-N MNXM6861 4,4-dimethyl-8,14-cholestadien-3beta-ol C29H48O 0 412.6908 InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h13,19-20,22,25-26,30H,8-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 [H][C@@]1(CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCCC(C)C chebi:78904 OGQJUYXFIOFTMA-PBJLWWPKSA-N MNXM6862 4,5-Dihydroxypyrene C16H10O2 0 234.2494 InChI=1S/C16H10O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8,17-18H Oc1c(O)c2cccc3ccc4cccc1c4c23 chebi:81601 UKDSXSFLFJKPSJ-UHFFFAOYSA-N MNXM6863 4,5-diketo-6-deoxyfructose 1-phosphate C6H7O8P -2 238 NA seed:cpd15852 MNXM6864 4,6-Dichloro-3-methylcatechol C7H6Cl2O2 0 193.027 InChI=1S/C7H6Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,10-11H,1H3 Cc1c(Cl)cc(Cl)c(O)c1O chebi:81653 WHZYTTYRNXQNQF-UHFFFAOYSA-N MNXM6865 4-(hydroxymethyl)phenylhydrazine C7H10N2O 0 138.1671 InChI=1S/C7H10N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,9-10H,5,8H2 NNc1ccc(CO)cc1 chebi:16131 BBJOGQWGYPHPCA-UHFFFAOYSA-N MNXM6866 4-Amino-2-nitrotoluene C7H8N2O2 0 152.1506 InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3 Cc1ccc(N)cc1[N+]([O-])=O chebi:81670 GDIIPKWHAQGCJF-UHFFFAOYSA-N MNXM6868 1-aminocyclohexa-3,5-diene-1,2-diol C6H10NO2 1 128.1486 InChI=1S/C6H9NO2/c7-6(9)4-2-1-3-5(6)8/h1-5,8-9H,7H2/p+1 [NH3+]C1(O)C=CC=CC1O metacyc:CPD-12469 PWWIBLJDJCLRSC-UHFFFAOYSA-O MNXM6869 4-bromophenol C6H5BrO 0 173.007 InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H Oc1ccc(Br)cc1 chebi:47248 GZFGOTFRPZRKDS-UHFFFAOYSA-N MNXM6870 4-Bromophenol-2,3-epoxide C6H4BrO2 -1 187.999 InChI=1S/C6H5BrO2/c7-3-1-2-4(8)6-5(3)9-6/h1-2,5-6,8H/p-1 [O-]C1=CC=C(Br)C2OC12 chebi:34390 NIXDKVLCYSTGRG-UHFFFAOYSA-M MNXM6871 4-chloro-2-methyl-cis,cis-muconate C7H5ClO4 -2 188.566 InChI=1S/C7H7ClO4/c1-4(7(11)12)2-5(8)3-6(9)10/h2-3H,1H3,(H,9,10)(H,11,12)/p-2/b4-2-,5-3+ [H]\C(C([O-])=O)=C(/Cl)\C(\[H])=C(\C)C([O-])=O seed:cpd22755 XBKOCRJFTBXJCV-VOERYJCWSA-L MNXM6872 4-chloroacetophenone C8H7ClO 0 154.594 InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3 CC(=O)c1ccc(Cl)cc1 chebi:27538 BUZYGTVTZYSBCU-UHFFFAOYSA-N MNXM6873 4-chloroaniline C6H6ClN 0 127.572 InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 Nc1ccc(Cl)cc1 chebi:20331 QSNSCYSYFYORTR-UHFFFAOYSA-N MNXM6874 4-chlorobenzaldehyde C7H5ClO 0 140.567 InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H Clc1ccc(C=O)cc1 chebi:28105 AVPYQKSLYISFPO-UHFFFAOYSA-N MNXM6875 4-chlorobiphenyl C12H9Cl 0 188.653 InChI=1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H Clc1ccc(cc1)-c1ccccc1 chebi:27757 FPWNLURCHDRMHC-UHFFFAOYSA-N MNXM6876 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc C14H19NO14S -2 457.365 InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O chebi:63274 ZEUCJYOQJTZLFJ-RBCDGZSOSA-L MNXM6877 4-ethylphenol C8H10O 0 122.1644 InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3 CCc1ccc(O)cc1 chebi:49584 HXDOZKJGKXYMEW-UHFFFAOYSA-N MNXM6878 4-Fluorocyclohexadiene-cis,cis-1,2-diol C6H7FO2 0 130.117 InChI=1S/C6H7FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,5-6,8-9H/t5-,6+/m0/s1 O[C@H]1C=CC(F)=C[C@H]1O chebi:80525 KJQRLBXFCIICPR-NTSWFWBYSA-N MNXM6879 4-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate C7H6FO4 -1 173.1191 InChI=1S/C7H7FO4/c8-4-1-2-7(12,6(10)11)5(9)3-4/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1 O[C@H]1C=C(F)C=C[C@]1(O)C([O-])=O chebi:80522 RYKXNMUZCDQGJN-CAHLUQPWSA-M MNXM6880 4-Fluoromuconolactone C6H4FO4 -1 159.0925 InChI=1S/C6H5FO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1 [O-]C(=O)CC1(F)OC(=O)C=C1 chebi:80518 JWTRAEIUKUKVDW-UHFFFAOYSA-M MNXM6881 gamma-Hydroxy-3-pyridinebutanoate C9H10NO3 -1 180.1811 InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)/p-1 OC(CCC([O-])=O)c1cccnc1 chebi:82573 STZOZPPVGWNSMC-UHFFFAOYSA-M MNXM6882 4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one C10H11NO3 0 193.1992 InChI=1S/C10H11NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,11,13) OC1NC(=O)OCC1c1ccccc1 chebi:80593 XZZMJRBYVRSAOS-UHFFFAOYSA-N MNXM6883 4-hydroxybenzoyl ACP C18H25N2O9PRS -1 NA seed:cpd15914 MNXM6884 4-hydroxybenzoyl-acetyl-CoA C30H38N7O19P3S -4 925.647 InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,19,23-25,29,38,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t19-,23-,24-,25+,29-/m1/s1 [H][C@](O)(C([O-])=[NH+]CCC([O-])=[NH+]CCSC(=O)CC(=O)c1ccc(O)cc1)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O seed:cpd22733 OVQOJJJXNYHOPR-FUEUKBNZSA-J MNXM6885 4-hydroxycinnamyl alcohol 4-beta-D-glucoside C15H20O7 0 312.3151 InChI=1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1 OCC=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 chebi:27588 CRVXJSNSTGEXDX-HHMSBIESSA-N MNXM6886 4-hydroxylaminobenzoate C7H6NO3 -1 152.128 InChI=1S/C7H7NO3/c9-7(10)5-1-3-6(8-11)4-2-5/h1-4,8,11H,(H,9,10)/p-1 ONc1ccc(cc1)C([O-])=O seed:cpd24698 ZIJKJLVJUJMAOP-UHFFFAOYSA-M MNXM6887 4-hydroxymethylsalicylaldehyde C8H8O3 0 152.1473 InChI=1S/C8H8O3/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3,5,9,11H,4H2 [H]C(=O)c1ccc(CO)cc1O chebi:20414 OWAQGWDSFNLJGH-UHFFFAOYSA-N MNXM6888 4-hydroxymethylsalicylic acid C8H7O4 -1 167.1393 InChI=1S/C8H8O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,9-10H,4H2,(H,11,12)/p-1 OCc1ccc(C([O-])=O)c(O)c1 chebi:20415 DSQWHAJLUOQMFI-UHFFFAOYSA-M MNXM6889 4-Hydroxymyxol C40H56O4 0 600.8702 InChI=1S/C40H56O4/c1-29(18-13-20-31(3)21-15-23-33(5)25-27-37(42)40(9,10)44)16-11-12-17-30(2)19-14-22-32(4)24-26-35-34(6)38(43)36(41)28-39(35,7)8/h11-27,36-38,41-44H,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,29-16+,30-17+,31-20+,32-22+,33-23+/t36-,37-,38?/m0/s1 C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)[C@@H](O)CC1(C)C chebi:80187 BOVRCQYBOHNUIF-GPAYNWNWSA-N MNXM6890 4-hydroxystyrene C8H8O 0 120.1485 InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 Oc1ccc(C=C)cc1 chebi:1883 FUGYGGDSWSUORM-UHFFFAOYSA-N MNXM6891 4-Hydroxyvalproic acid C8H15O3 -1 159.2034 InChI=1S/C8H16O3/c1-3-4-7(8(10)11)5-6(2)9/h6-7,9H,3-5H2,1-2H3,(H,10,11)/p-1 CCCC(CC(C)O)C([O-])=O chebi:80635 OASKNPCLIHUTTL-UHFFFAOYSA-M MNXM6892 4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA C31H44N7O18P3S -4 927.706 InChI=1S/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17?,18?,20-,23-,24-,25+,29-/m1/s1 CC(=C)C1CCC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)C(=O)C1 chebi:29489 RTPWRCREAVUAOI-KSYPWXJLSA-J MNXM6894 4-ketofructose 1,6-bisphosphate C6H8O12P2 -4 334 NA seed:cpd15824 MNXM6895 4-Ketomyxol C40H54O4 0 598.8544 InChI=1S/C40H54O4/c1-29(18-13-20-31(3)21-15-23-33(5)25-27-37(42)40(9,10)44)16-11-12-17-30(2)19-14-22-32(4)24-26-35-34(6)38(43)36(41)28-39(35,7)8/h11-27,36-37,41-42,44H,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,29-16+,30-17+,31-20+,32-22+,33-23+/t36-,37-/m0/s1 C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C chebi:80184 KNOCSVIWFHUSCQ-ZZQJGDSCSA-N MNXM6896 4-Methyl-3-oxoadipate-enol-lactone C7H7O4 -1 155.1286 InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H2,1H3,(H,8,9)/p-1 CC1=C(CC([O-])=O)OC(=O)C1 chebi:81662 DAJDHKXIQYXYPH-UHFFFAOYSA-M MNXM6897 4-methyl-5-nitrocatechol C7H7NO4 0 169.1348 InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3 Cc1cc(O)c(O)cc1[N+]([O-])=O chebi:81666 WLLRAKCRHPMKNA-UHFFFAOYSA-N MNXM6898 4-methylquinolin-2(1H)-one C10H9NO 0 159.1846 InChI=1S/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12) Cc1cc(=O)[nH]c2ccccc12 chebi:48986 APLVPBUBDFWWAD-UHFFFAOYSA-N MNXM6899 4-methylquinoline C10H9N 0 143.1852 InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3 Cc1ccnc2ccccc12 chebi:48983 MUDSDYNRBDKLGK-UHFFFAOYSA-N MNXM6901 4-Methylthiobutyl-desulfoglucosinolate C12H23NO6S2 0 341.444 InChI=1S/C12H23NO6S2/c1-20-5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)19-12/h7,9-12,14-18H,2-6H2,1H3/b13-8-/t7-,9-,10+,11-,12+/m1/s1 CSCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\O chebi:80986 WILLOUKDISBKTQ-AHMUMSBHSA-N MNXM6902 Oretn C20H25O3 -1 NA bigg:oretn NA MNXM6903 4-oxohex-2-enedioate C6H4O5 -2 156.0941 InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1+ [H]C(=C([H])C(=O)CC([O-])=O)C([O-])=O chebi:12040 SOXXPQLIZIPMIZ-OWOJBTEDSA-L MNXM6904 4alpha-carboxy-5alpha-cholesta-8,24-dien-3beta-ol C28H43O3 -1 427.6398 InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25?,27-,28-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C([O-])=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C chebi:64967 JHIWIFRQJXLNEU-XSJUYMIFSA-M MNXM6905 4alpha-formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol C29H46O2 0 426.6743 InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 [H]C(=O)[C@]1(C)[C@@H](O)CC[C@]2(C)C3=C(CC[C@@]12[H])[C@]1([H])CC[C@]([H])([C@H](C)CCC=C(C)C)[C@@]1(C)CC3 chebi:87287 GFGANDKVOKQAGH-WKYRUEGDSA-N MNXM6906 4a-Formyl-5a-cholesta-8,24-dien-3b-ol C28H44O2 0 412.6478 InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3 CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C=O)C1CC3 hmdb:HMDB01203 ZLQSSFNCEUGGJF-UHFFFAOYSA-N MNXM6908 doxifluridine C9H11FN2O5 0 246.1924 InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1 C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O chebi:31521 ZWAOHEXOSAUJHY-ZIYNGMLESA-N MNXM6912 5,6-Ep-15S-HETE C20H29O4 -1 333.4424 InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O chebi:64095 YNHSGCYEQVDEOY-UZDWIPAXSA-M MNXM6914 5,6alpha-epoxy-5alpha-cholestane C27H46O 0 386.6535 InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24-27(28-24)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]44CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:27634 OJFSRAVBTAGBIM-UXWTYBCRSA-N MNXM6915 5-acetamido-6-formamido-3-methyluracil C8H10N4O4 0 226.1894 InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16) CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O chebi:32643 RDZNZFGKEVDNPK-UHFFFAOYSA-N MNXM6916 5-Carboxyvanillic acid C9H6O6 -2 210.1414 InChI=1S/C9H8O6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)/p-2 COc1cc(cc(C([O-])=O)c1O)C([O-])=O chebi:81684 NLSSJYQPZIQJNC-UHFFFAOYSA-L MNXM6918 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronate C6H6O9S -2 254.173 InChI=1S/C6H8O9S/c7-2-5(15-16(12,13)14)3(8)1-4(9)6(10)11/h2-3,5,8H,1H2,(H,10,11)(H,12,13,14)/p-2/t3-,5-/m0/s1 [H]C(=O)[C@H](OS([O-])(=O)=O)[C@@H](O)CC(=O)C([O-])=O chebi:63278 WFKZEQZRFIPKIF-UCORVYFPSA-L MNXM6919 5-Deoxyleucopelargonidin C15H14O5 0 274.2687 InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,13-19H/t13-,14-,15+/m0/s1 O[C@H]1[C@@H](O)c2ccc(O)cc2O[C@@H]1c1ccc(O)cc1 chebi:80488 NTLUSUFJOUMRLA-SOUVJXGZSA-N MNXM6920 5-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate C7H6FO4 -1 173.1191 InChI=1S/C7H7FO4/c8-4-1-2-5(9)7(12,3-4)6(10)11/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m1/s1 O[C@@H]1C=CC(F)=C[C@@]1(O)C([O-])=O chebi:80521 SFLUOXSDNSKORB-VDTYLAMSSA-M MNXM6921 5-fluorouridine C9H11FN2O6 0 262.1918 InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O chebi:40154 FHIDNBAQOFJWCA-UAKXSSHOSA-N MNXM6923 5-hydroxy-2,4-dioxopentanoic acid C5H5O5 -1 145.0907 InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h6H,1-2H2,(H,9,10)/p-1 OCC(=O)CC(=O)C([O-])=O chebi:28679 PHPQIPPBBQUFII-UHFFFAOYSA-M MNXM6924 5-hydroxybenzimidazole C7H6N2O 0 134 NA seed:cpd15825 MNXM6925 5-hydroxybisphenol A C15H16O3 0 244.2857 InChI=1S/C15H16O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16-18H,1-2H3 CC(C)(c1ccc(O)cc1)c1ccc(O)c(O)c1 chebi:31133 YGFAMQHMUSBLBC-UHFFFAOYSA-N MNXM6926 a 5-hydroxyfurocoumarin C11HO4R5 0 Oc1c2c([*])c([*])oc2c([*])c2oc(=O)c([*])c([*])c12 chebi:52058 MNXM6927 5-hydroxyquinolin-2(1H)-one C9H7NO2 0 161.1574 InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-5,11H,(H,10,12) Oc1cccc2[nH]c(=O)ccc12 chebi:48995 XOXGLLQTNQBDKL-UHFFFAOYSA-N MNXM6928 5-Hydroxyvalproic acid C8H15O3 -1 159.2034 InChI=1S/C8H16O3/c1-2-4-7(8(10)11)5-3-6-9/h7,9H,2-6H2,1H3,(H,10,11)/p-1 CCCC(CCCO)C([O-])=O chebi:80636 ZIWBCJXKYKOLJK-UHFFFAOYSA-M MNXM6930 a 5-methoxyfurocoumarin C12H3O4R5 0 COc1c2c([*])c([*])oc2c([*])c2oc(=O)c([*])c([*])c12 chebi:52061 MNXM6932 5-O-beta-D-mycaminosyltylactone C31H54NO8 1 568.7618 InChI=1S/C31H53NO8/c1-10-22-15-18(4)23(33)13-12-17(3)14-19(5)25(11-2)39-26(35)16-24(34)20(6)30(22)40-31-29(37)27(32(8)9)28(36)21(7)38-31/h12-14,18-22,24-25,27-31,34,36-37H,10-11,15-16H2,1-9H3/p+1/b13-12+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1 CC[C@H]1C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)[NH+](C)C chebi:76802 BMKVJAXXBOWJEE-BPFVPZITSA-O MNXM6933 5-O-beta-D-mycaminosyltylonolide C31H52NO10 1 598.7447 InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/p+1/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO chebi:76804 WGUJDBLMJBJUQU-VKRLOHBMSA-O MNXM6934 5-Oxoavermectin ''1a'' aglycone C34H46O8 0 582.7242 InChI=1S/C34H46O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-28,30-31,35,38H,7,12,16-18H2,1-6H3/b9-8+,21-11+,24-10+/t19?,20-,22-,25+,26-,27-,28-,30+,31+,33+,34+/m0/s1 [H]\C1=C(C)/[C@@]([H])(O)[C@@]([H])(C)\C([H])=C(/[H])\C(\[H])=C2/CO[C@]3([H])C(=O)C(C)=C[C@@]([H])(C(=O)O[C@@]4([H])C[C@@]([H])(C1)O[C@@]1(C4)O[C@]([H])(C([H])(C)CC)[C@@]([H])(C)C=C1)[C@]23O seed:cpd08775 ZSPNNRIPLTXTIF-ZJHNFQRCSA-N MNXM6935 5-Oxoavermectin ''1b'' aglycone C33H44O8 0 568.6977 InChI=1S/C33H44O8/c1-18(2)29-21(5)12-13-32(41-29)16-25-15-24(40-32)11-10-20(4)27(34)19(3)8-7-9-23-17-38-30-28(35)22(6)14-26(31(36)39-25)33(23,30)37/h7-10,12-14,18-19,21,24-27,29-30,34,37H,11,15-17H2,1-6H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27-,29+,30+,32+,33+/m0/s1 [H]\C1=C(C)/[C@@]([H])(O)[C@@]([H])(C)\C([H])=C(/[H])\C(\[H])=C2/CO[C@]3([H])C(=O)C(C)=C[C@@]([H])(C(=O)O[C@@]4([H])C[C@@]([H])(C1)O[C@@]1(C4)O[C@]([H])(C(C)C)[C@@]([H])(C)C=C1)[C@]23O seed:cpd08759 BEEFSSUBEICEFL-AWCHRDHNSA-N MNXM6936 5-Oxoavermectin ''2a'' aglycone C34H48O9 0 600.7395 InChI=1S/C34H48O9/c1-7-18(2)30-22(6)27(35)16-33(43-30)15-25-14-24(42-33)12-11-20(4)28(36)19(3)9-8-10-23-17-40-31-29(37)21(5)13-26(32(38)41-25)34(23,31)39/h8-11,13,18-19,22,24-28,30-31,35-36,39H,7,12,14-17H2,1-6H3/b9-8+,20-11+,23-10+/t18?,19-,22-,24+,25-,26-,27-,28-,30+,31+,33-,34+/m0/s1 [H]\C1=C(C)/[C@@]([H])(O)[C@@]([H])(C)\C([H])=C(/[H])\C(\[H])=C2/CO[C@]3([H])C(=O)C(C)=C[C@@]([H])(C(=O)O[C@@]4([H])C[C@@]([H])(C1)O[C@]1(C4)C[C@]([H])(O)[C@]([H])(C)[C@]([H])(O1)C([H])(C)CC)[C@]23O seed:cpd08767 AWFYDDCOWUMYCB-ILCSDPHRSA-N MNXM6937 5-Oxoavermectin ''2b'' aglycone C33H46O9 0 586.7129 InChI=1S/C33H46O9/c1-17(2)29-21(6)26(34)15-32(42-29)14-24-13-23(41-32)11-10-19(4)27(35)18(3)8-7-9-22-16-39-30-28(36)20(5)12-25(31(37)40-24)33(22,30)38/h7-10,12,17-18,21,23-27,29-30,34-35,38H,11,13-16H2,1-6H3/b8-7+,19-10+,22-9+/t18-,21-,23+,24-,25-,26-,27-,29+,30+,32-,33+/m0/s1 [H]\C1=C(C)/[C@@]([H])(O)[C@@]([H])(C)\C([H])=C(/[H])\C(\[H])=C2/CO[C@]3([H])C(=O)C(C)=C[C@@]([H])(C(=O)O[C@@]4([H])C[C@@]([H])(C1)O[C@]1(C4)C[C@]([H])(O)[C@]([H])(C)[C@]([H])(O1)C(C)C)[C@]23O seed:cpd08751 XPKKFLVMJSAYAI-MEQIXVRQSA-N MNXM6939 5-pyridoxolactone C8H7NO3 0 165.1461 InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3 Cc1ncc2C(=O)OCc2c1O chebi:2124 PPAXBSPBIWBREI-UHFFFAOYSA-N MNXM6941 5alpha-cholestane-5,6beta-diol C27H48O2 0 404.6688 InChI=1S/C27H48O2/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24(28)27(29)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24,28-29H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@@]([H])(O)[C@@]4(O)CCCC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:27556 HKHHYUSFWJROEJ-MYMLUCEJSA-N MNXM6943 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1a'' aglycone C34H48O7 0 568.7407 InChI=1S/C34H48O7/c1-8-20(2)31-23(5)14-15-33(41-31)18-27-17-26(40-33)13-12-22(4)30(36)21(3)10-9-11-25(7)34(38)19-29(35)24(6)16-28(34)32(37)39-27/h9-12,14-16,20-21,23,26-28,30-31,36,38H,8,13,17-19H2,1-7H3/b10-9+,22-12+,25-11+/t20?,21-,23-,26+,27-,28-,30-,31+,33+,34+/m0/s1 [H]\C1=C(C)/[C@@]([H])(O)[C@@]([H])(C)\C([H])=C(/[H])\C(\[H])=C(C)\[C@]2(O)CC(=O)C(C)=C[C@@]2([H])C(=O)O[C@@]2([H])C[C@@]([H])(C1)O[C@@]1(C2)O[C@]([H])(C([H])(C)CC)[C@@]([H])(C)C=C1 seed:cpd08774 WMIUFIWIPJRLMD-AUPSCVIISA-N MNXM6944 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone C33H46O7 0 554.7141 InChI=1S/C33H46O7/c1-19(2)30-22(5)13-14-32(40-30)17-26-16-25(39-32)12-11-21(4)29(35)20(3)9-8-10-24(7)33(37)18-28(34)23(6)15-27(33)31(36)38-26/h8-11,13-15,19-20,22,25-27,29-30,35,37H,12,16-18H2,1-7H3/b9-8+,21-11+,24-10+/t20-,22-,25+,26-,27-,29-,30+,32+,33+/m0/s1 [H]\C1=C(C)/[C@@]([H])(O)[C@@]([H])(C)\C([H])=C(/[H])\C(\[H])=C(C)\[C@]2(O)CC(=O)C(C)=C[C@@]2([H])C(=O)O[C@@]2([H])C[C@@]([H])(C1)O[C@@]1(C2)O[C@]([H])(C(C)C)[C@@]([H])(C)C=C1 seed:cpd08758 LJZCBZHTBRRKCW-HJKYXOAMSA-N MNXM6945 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2a'' aglycone C34H50O8 0 586.756 InChI=1S/C34H50O8/c1-8-19(2)31-24(7)29(36)17-33(42-31)16-26-15-25(41-33)13-12-21(4)30(37)20(3)10-9-11-23(6)34(39)18-28(35)22(5)14-27(34)32(38)40-26/h9-12,14,19-20,24-27,29-31,36-37,39H,8,13,15-18H2,1-7H3/b10-9+,21-12+,23-11+/t19?,20-,24-,25+,26-,27-,29-,30-,31+,33-,34+/m0/s1 [H]\C1=C(C)/[C@@]([H])(O)[C@@]([H])(C)\C([H])=C(/[H])\C(\[H])=C(C)\[C@]2(O)CC(=O)C(C)=C[C@@]2([H])C(=O)O[C@@]2([H])C[C@@]([H])(C1)O[C@]1(C2)C[C@]([H])(O)[C@]([H])(C)[C@]([H])(O1)C([H])(C)CC seed:cpd08766 QCSFFKFCYQTXGW-ZGLBEODDSA-N MNXM6946 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone C33H48O8 0 572.7294 InChI=1S/C33H48O8/c1-18(2)30-23(7)28(35)16-32(41-30)15-25-14-24(40-32)12-11-20(4)29(36)19(3)9-8-10-22(6)33(38)17-27(34)21(5)13-26(33)31(37)39-25/h8-11,13,18-19,23-26,28-30,35-36,38H,12,14-17H2,1-7H3/b9-8+,20-11+,22-10+/t19-,23-,24+,25-,26-,28-,29-,30+,32-,33+/m0/s1 [H]\C1=C(C)/[C@@]([H])(O)[C@@]([H])(C)\C([H])=C(/[H])\C(\[H])=C(C)\[C@]2(O)CC(=O)C(C)=C[C@@]2([H])C(=O)O[C@@]2([H])C[C@@]([H])(C1)O[C@]1(C2)C[C@]([H])(O)[C@]([H])(C)[C@]([H])(O1)C(C)C seed:cpd08750 SAJJUKVDFSFJNK-LJMQVFQTSA-N MNXM6947 1-Dehydro-[6]-gingerdione C17H22O4 0 290.3542 InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,18,20H,3-6H2,1-2H3/b9-7+,14-12- CCCCC\C(O)=C\C(=O)\C=C\c1ccc(O)c(OC)c1 chebi:81311 GPNSDXAINXYRNZ-YYKRUEADSA-N MNXM6948 6-deoxy-5-ketomannitol 1-phosphate C6H11O8P -2 242 NA seed:cpd15854 MNXM6949 6-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate C7H6FO4 -1 173.1191 InChI=1S/C7H7FO4/c8-4-2-1-3-5(9)7(4,12)6(10)11/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1 O[C@H]1C=CC=C(F)[C@]1(O)C([O-])=O chebi:80523 MRJAXZUNYLKGBV-CAHLUQPWSA-M MNXM6950 gingerol C17H26O4 0 294.3859 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 chebi:10136 NLDDIKRKFXEWBK-AWEZNQCLSA-N MNXM6951 6-hydroxy-2-cyclohexen-one-carboxylate C7H7O4 -1 155.1286 InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h2,4,11H,1,3H2,(H,9,10)/p-1 OC1(C=CCCC1=O)C([O-])=O seed:cpd23765 WEZWWZKUBQCMBL-UHFFFAOYSA-M MNXM6952 6-hydroxyquinolin-2(1H)-one C9H7NO2 0 161.1574 InChI=1S/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12) Oc1ccc2[nH]c(=O)ccc2c1 chebi:48996 AQLYZDRHNHZHIS-UHFFFAOYSA-N MNXM6953 6-Methylthiopurine 5'-monophosphate ribonucleotide C11H13N4O7PS -2 376.283 InChI=1S/C11H15N4O7PS/c1-24-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H2,18,19,20)/p-2/t5-,7-,8-,11-/m1/s1 CSc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:80609 BMYFUCYXRGTQQL-IOSLPCCCSA-L MNXM6954 6-Phosphoglc-3-Phosphoglc-Amylopectins NA seed:cpd22189 MNXM6955 6-Thioxanthine 5'-monophosphate C10H11N4O8PS -2 378.256 InChI=1S/C10H13N4O8PS/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-2-11-4-7(14)12-10(17)13-8(4)24/h2-3,5-6,9,15-16H,1H2,(H2,18,19,20)(H2,12,13,17,24)/p-2/t3-,5-,6-,9-/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[nH]c(=O)[nH]c2=S chebi:80612 WMRIOGFRJLQENF-UUOKFMHZSA-L MNXM6958 (3R,4R)-7,2'-dihydroxy-4'-methoxyisoflavanol C16H16O5 0 288.2952 InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16-/m0/s1 COc1ccc([C@@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1 chebi:72646 YZBBUYKPTHDZHF-BBRMVZONSA-N MNXM6960 7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-5-[1-A-D-ribofuranosyl 5'-diphosphate]-D-ribitol C23H31N6O15P2 -3 693 NA seed:cpd15846 MNXM6961 7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-5-[1-A-D-ribofuranosyl 5'-phosphate]-D-ribitol C23H31N6O12P -2 614 NA seed:cpd15848 MNXM6962 7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-5-[1-A-D-ribofuranosyl 5'-triphosphate]-D-ribitol C23H31N6O18P3 -4 772 NA seed:cpd15849 MNXM6963 7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-D-ribitol C18H24N6O5 0 404 NA seed:cpd15845 MNXM6964 7,8-dihydropterin-6-ylmethyl-1-(4-aminophenyl)-1-deoxy-D-ribitol 5'-phosphate C18H23N6O8P -2 482 NA seed:cpd15847 MNXM6965 7-deoxyloganin C17H26O9 0 374.3829 InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1 [H][C@]12CC[C@H](C)[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)OC chebi:18370 KMHXLGLJTQHEIM-OUEWTLASSA-N MNXM6967 7-hydroxyquinolin-2(1H)-one C9H7NO2 0 161.1574 InChI=1S/C9H7NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1-5,11H,(H,10,12) Oc1ccc2ccc(=O)[nH]c2c1 chebi:48987 DBSPUDKBNOZFMX-UHFFFAOYSA-N MNXM6968 a 7-O-hydroxy-flavonol C15H5O4R4 -1 Oc1cc([*])c2c(c1)oc(c([O-])c2=O)-c1cc([*])c([*])c([*])c1 chebi:60090 MNXM6969 7alpha-hydroxy-3-oxo-4-cholestenoate C27H41O4 -1 429.6126 InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/p-1/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C([O-])=O chebi:133803 SATGKQGFUDXGAX-MYWFJNCASA-M MNXM6970 7alpha -hydroxytestosterone C19H28O3 0 304.4238 InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C chebi:2295 RNCGWYKXAJCOLD-JUKXBMAYSA-N MNXM6971 isohemiphloin C21H22O10 0 434.3934 InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14+,17+,18-,19+,21-/m0/s1 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1 chebi:80529 VPQWOQSQAVBHEV-VHLXACGYSA-N MNXM6972 8-chloroquinolin-2(1H)-one C9H6ClNO 0 179.603 InChI=1S/C9H6ClNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12) Clc1cccc2ccc(=O)[nH]c12 chebi:48990 JNXUGJMCFLONJN-UHFFFAOYSA-N MNXM6973 8-chloroquinoline C9H6ClN 0 163.604 InChI=1S/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H Clc1cccc2cccnc12 chebi:48985 RUSMDMDNFUYZTM-UHFFFAOYSA-N MNXM6974 an 8-hydroxyfurocoumarin C11HO4R5 0 Oc1c2oc([*])c([*])c2c([*])c2c([*])c([*])c(=O)oc12 chebi:52025 MNXM6975 8-hydroxypurine C5H4N4O 0 136.1115 InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10) Oc1nc2cncnc2[nH]1 seed:cpd25530 YPDSIEMYVQERLJ-UHFFFAOYSA-N MNXM6976 8-methoxyfurocoumarin C12H3O4R5 0 COc1c2oc([*])c([*])c2c([*])c2c([*])c([*])c(=O)oc12 chebi:52028 MNXM6977 8-methylnaphthalene-1,2-diol C11H10O2 0 174.1959 InChI=1S/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3 Cc1cccc2ccc(O)c(O)c12 chebi:38136 KYYXBLAPBDWXFX-UHFFFAOYSA-N MNXM6978 8-methylquinolin-2(1H)-one C10H9NO 0 159.1846 InChI=1S/C10H9NO/c1-7-3-2-4-8-5-6-9(12)11-10(7)8/h2-6H,1H3,(H,11,12) Cc1cccc2ccc(=O)[nH]c12 chebi:48989 XXPVCQMOIBCSDT-UHFFFAOYSA-N MNXM6979 8-methylquinoline C10H9N 0 143.1852 InChI=1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3 Cc1cccc2cccnc12 chebi:48984 JRLTTZUODKEYDH-UHFFFAOYSA-N MNXM6980 8-O-methyltetrangulol C20H14O4 0 318.3228 InChI=1S/C20H14O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-9,21H,1-2H3 COc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12 chebi:31145 YCYXQISGHUDFRO-UHFFFAOYSA-N MNXM6981 9,10,18-trihydroxyoctadecanoic acid C18H35O5 -1 331.468 InChI=1S/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h16-17,19-21H,1-15H2,(H,22,23)/p-1 OCCCCCCCCC(O)C(O)CCCCCCCC([O-])=O chebi:133325 OISFHODBOQNZAG-UHFFFAOYSA-M MNXM6982 9,10-Dihydroxyanthracene C14H10O2 0 210.228 InChI=1S/C14H10O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8,15-16H Oc1c2ccccc2c(O)c2ccccc12 chebi:80378 PCFMUWBCZZUMRX-UHFFFAOYSA-N MNXM6985 9-Demethylmunduserone C18H16O6 0 328.316 InChI=1S/C18H16O6/c1-21-14-6-11-12(7-15(14)22-2)23-8-16-17(11)18(20)10-4-3-9(19)5-13(10)24-16/h3-7,16-17,19H,8H2,1-2H3 COc1cc2OCC3Oc4cc(O)ccc4C(=O)C3c2cc1OC chebi:80370 WXQDWUQQAGHKOV-UHFFFAOYSA-N MNXM6986 9-Hydroxybenzo[a]pyrene C20H12O 0 268.3087 InChI=1S/C20H12O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11,21H Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45 chebi:34512 OBBBXCAFTKLFGZ-UHFFFAOYSA-N MNXM6987 Oagd3 hs C54H90N3O29RCO NA bigg:oagd3_hs MNXM6988 Oagt3 hs C65H106N4O37RCO NA bigg:oagt3_hs MNXM6989 9-oxononanoate C9H15O3 -1 171.2141 InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)/p-1 [H]C(=O)CCCCCCCC([O-])=O chebi:77812 WLGDDELKYAWBBL-UHFFFAOYSA-M MNXM6990 9-phenanthrol C14H10O 0 194.2286 InChI=1S/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H Oc1cc2ccccc2c2ccccc12 chebi:28820 DZKIUEHLEXLYKM-UHFFFAOYSA-N MNXM6991 9H-xanthene C13H10O 0 182.2179 InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2 [CH2:9]1c2[cH:8][cH:7][cH:6][cH:5]c2[O:10]c2[cH:4][cH:3][cH:2][cH:1]c12 chebi:10057 GJCOSYZMQJWQCA-UHFFFAOYSA-N MNXM6992 Protein glycine C3H4N2O2R2 0 [*]NC(=O)CNC([*])=O kegg:C05197 MNXM6994 [heparan sulfate]-N-sulfoglucosamine chebi:13555 MNXM6998 N(6)-lipoyl-L-lysine residue C14H25N2O2S2R2 1 *-[NH2+][C@@H](CCCCNC(=O)CCCCC1CCSS1)C(-*)=O chebi:14919 MNXM7000 a 2-demethylmenaquinol (C5H8)n.C10H8O2 0 chebi:55437 MNXM7001 a 2-demethylmenaquinone C10H6O2(C5H8)n 0 chebi:28192 MNXM7002 a 5'-phosphonucleoside 3'-diphosphate chebi:16612 MNXM7003 a 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside C11H19O10R 0 O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O chebi:2220 MNXM7004 3-alpha-D-Galactosyl-[lipopolysaccharide glucose] NA seed:cpd12553 MNXM7005 a flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside] C42H41O20R5 0 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O chebi:52268 MNXM7006 Methylated amine CH4NR 0 NA seed:cpd12107 MNXM7010 steroid chebi:35341 MNXM7012 D-abequosyl-D-mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid NA seed:cpd22227 MNXM7013 abscisic alcohol C15H22O3 0 250.3334 InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,16,18H,8,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1 [H]\C(CO)=C(/C)\C(\[H])=C(/[H])[C@@]1(O)C(C)=CC(=O)CC1(C)C chebi:22145 GRJFTUSJGMRSSJ-KICRZJJPSA-N MNXM7014 Acetic-Esters NA seed:cpd22293 MNXM7016 acetyl-cystine-bimane C15H18N3O5S -1 352 NA seed:cpd15926 MNXM7018 acyl phosphatidylglycerol tetradecanoyl C48H92O11P -1 875 NA seed:cpd15403 MNXM7019 Acyl phosphatidylglycerol (n-C14:1) C48H86O11P -1 NA bigg:apg141 NA MNXM7021 Acyl phosphatidylglycerol (n-C16:1) C54H98O11P -1 NA bigg:apg161 NA MNXM7023 Acyl phosphatidylglycerol (n-C18:1) C60H110O11P -1 NA bigg:apg181 NA MNXM7024 1,2-diacyl-sn-glycero-3-phospho-[alpha-D-6-acyl-mannopyranosyl-(1->2)-D-myo-inositol] C18H25O19PR3 -1 O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O[C@H]2O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O chebi:88053 MNXM7025 acyl phosphatidylinositol mannoside tri-mannose (tuberculosis) C78H144O29P -1 1575 NA seed:cpd15917 MNXM7028 adenosine 2'-phosphate C10H12N5O7P -2 345.2064 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP([O-])([O-])=O chebi:77740 QDFHPFSBQFLLSW-KQYNXXCUSA-L MNXM7033 Aggrecan NA seed:cpd22316 MNXM7035 aklanonate C21H14O8 -2 394.3322 InChI=1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)/p-2 CCC(=O)CC(=O)c1c(O)c2C(=O)c3c([O-])cccc3C(=O)c2cc1CC([O-])=O chebi:77987 OSKHFTHBEFJNCM-UHFFFAOYSA-L MNXM7036 methyl aklanonate C22H17O8 -1 409.3661 InChI=1S/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,24,28H,3,8-9H2,1-2H3/p-1 CCC(=O)CC(=O)c1c(O)c2C(=O)c3c([O-])cccc3C(=O)c2cc1CC(=O)OC chebi:77988 IDEZUESUWKFILV-UHFFFAOYSA-M MNXM7037 aklaviketone C22H17O8 -1 409.3661 InChI=1S/C22H18O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,17,23,27,29H,3,8H2,1-2H3/p-1/t17-,22+/m0/s1 CC[C@@]1(O)CC(=O)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC chebi:77994 MHAXMIHGEZOCTQ-HTAPYJJXSA-M MNXM7041 alanyl-poly(glycerolphosphate) H2O(C6H12NO6P)n 0 chebi:15338 MNXM7042 aldehydo-D-galactose 6-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m0/s1 [H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O chebi:58255 VFRROHXSMXFLSN-KCDKBNATSA-L MNXM7043 aldehydo-D-glucose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1 [H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO chebi:42758 GZCGUPFRVQAUEE-SLPGGIOYSA-N MNXM7044 an N-acyl-D-glucosamine C7H12NO6R 0 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](NC([*])=O)C=O chebi:17274 MNXM7047 Alkenyl-Thiohydroximate-O-Sulfates NA seed:cpd22336 MNXM7048 an alkyl sulfate O4SR -1 [O-]S(=O)(=O)O[*] chebi:83414 MNXM7049 all-trans-undecaprenol C55H90O 0 767.3025 InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO chebi:16591 TXKJNHBRVLCYFX-RDQGWRCRSA-N MNXM7051 Acgagbside hs C52H92N3O27RCO NA bigg:acgagbside_hs MNXM7052 alpha meroacid ACP C61H115N2O8PRS -1 NA seed:cpd15973 MNXM7056 alpha-D-Glucosylglycogenin C16H20N2O8R2 0 NA seed:cpd12161 MNXM7058 alpha-Fluoro-beta-ureidopropionic acid C4H6FN2O3 -1 149.101 InChI=1S/C4H7FN2O3/c5-2(3(8)9)1-7-4(6)10/h2H,1H2,(H,8,9)(H3,6,7,10)/p-1 NC(=O)NCC(F)C([O-])=O chebi:80625 FKTHAKABFGARQH-UHFFFAOYSA-M MNXM7059 alpha-L-Rhamnosyl-(1->3)-alpha-D-galactosyl-diphosphoundecaprenol C67H110O16P2 -2 1233.5293 InChI=1S/C67H112O16P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-78-84(74,75)83-85(76,77)82-67-64(73)65(61(70)59(46-68)80-67)81-66-63(72)62(71)60(69)58(13)79-66/h24,26,28,30,32,34,36,38,40,42,44,58-73H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,74,75)(H,76,77)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t58-,59+,60-,61-,62+,63+,64+,65-,66-,67+/m0/s1 C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O chebi:81411 NIIZNTCKIIHQLM-PQZFNBIFSA-L MNXM7060 Amino group donor NA seed:cpd13363 MNXM7062 amylose(n-1) NA seed:cpd16143 MNXM7063 an all-trans-polyprenyl diphosphate HO7P2(C5H8)n -3 chebi:58914 MNXM7064 an alpha-amino acid ester C2H4NO2R2 1 [NH3+]C([*])C(=O)O[*] chebi:83410 MNXM7066 an oligosaccharide chebi:50699 MNXM7067 anabasine C10H15N2 1 163.239 InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/p+1 C1CCC([NH2+]C1)c1cccnc1 chebi:28986 MTXSIJUGVMTTMU-UHFFFAOYSA-O MNXM7068 Andrstrnglc C25H38O8 0 NA bigg:andrstrnglc NA MNXM7069 Anhalonidine C12H18NO3 1 224.2757 InChI=1S/C12H17NO3/c1-7-10-8(4-5-13-7)6-9(15-2)12(16-3)11(10)14/h6-7,13-14H,4-5H2,1-3H3/p+1 COc1cc2CC[NH2+]C(C)c2c(O)c1OC chebi:80669 PRNZAMQMBOFSJY-UHFFFAOYSA-O MNXM7070 an anthocyanidin 3,5-diglucoside C27H28O15R2 0 OC[C@H]1OC(Oc2cc3c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:77641 MNXM7071 anthocyanidin 3-glucoside 5-hydroxycinnamoylglucoside C36H33O18R2 0 OC[C@H]1OC(Oc2cc3c(OC4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:17178 MNXM7074 Aphidicol-16-ene C20H32 0 272.4681 InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20-/m0/s1 [H][C@]12C[C@H]3C[C@]1(CCC3=C)[C@@]1(C)CCCC(C)(C)[C@]1([H])CC2 chebi:29518 GNNRCBBKCVNPSC-TXTPUJOMSA-N MNXM7076 apiforol C15H14O5 0 274.2687 InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2/t12?,13-/m0/s1 OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)cc1 chebi:74812 RPKUCYSGAXIESU-ABLWVSNPSA-N MNXM7077 ApoC XH 0 NA bigg:apoC MNXM7080 Aquayamycin C25H26O10 0 486.4679 InChI=1S/C25H26O10/c1-10-19(28)14(26)7-15(35-10)11-3-4-12-17(20(11)29)21(30)13-5-6-24(33)9-23(2,32)8-16(27)25(24,34)18(13)22(12)31/h3-6,10,14-15,19,26,28-29,32-34H,7-9H2,1-2H3/t10-,14-,15-,19-,23+,24+,25+/m1/s1 C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1ccc2C(=O)C3=C(C=C[C@]4(O)C[C@@](C)(O)CC(=O)[C@]34O)C(=O)c2c1O chebi:31230 KCOULPRVOZDQEL-IFNZWHIZSA-N MNXM7081 arabinan complex (Mtb) C684H1104O552 0 18144 NA seed:cpd15928 MNXM7082 arabinofuranose-galactofuranosyl(30)-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate (M tb) C254H423NO171P2 -2 6283 NA seed:cpd15927 MNXM7083 an aromatic amino-acid C2H4NO2R 0 [NH3+]C([*])C([O-])=O chebi:76042 MNXM7084 aryl dialkyl phosphate chebi:37558 MNXM7085 Auraviketone C21H15O8 -1 395.3395 InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/p-1/t16?,21-/m1/s1 COC(=O)C1c2cc3C(=O)c4cccc(O)c4C(=O)c3c([O-])c2C(=O)C[C@@]1(C)O chebi:31245 NIJCZTKHKOATFT-CAWMZFRYSA-M MNXM7086 Avermectin A1a aglycone C35H50O8 0 598.7667 InChI=1S/C35H50O8/c1-8-20(2)30-23(5)14-15-34(43-30)18-27-17-26(42-34)13-12-22(4)29(36)21(3)10-9-11-25-19-40-32-31(39-7)24(6)16-28(33(37)41-27)35(25,32)38/h9-12,14-16,20-21,23,26-32,36,38H,8,13,17-19H2,1-7H3/b10-9+,22-12+,25-11+/t20?,21-,23-,26+,27-,28-,29-,30+,31+,32+,34+,35+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(O4)O[C@H](C(C)CC)[C@@H](C)C=C5)OC(=O)[C@H](C=C(C)[C@H]1OC)[C@@]23O chebi:29523 FZZBQPABSWVSND-UBDJLKLUSA-N MNXM7087 Avermectin A1a monosaccharide C42H62O11 0 742.9351 InChI=1S/C42H62O11/c1-10-23(2)37-26(5)16-17-41(53-37)21-31-19-30(52-41)15-14-25(4)36(51-34-20-33(46-8)35(43)28(7)49-34)24(3)12-11-13-29-22-48-39-38(47-9)27(6)18-32(40(44)50-31)42(29,39)45/h11-14,16-18,23-24,26,28,30-39,43,45H,10,15,19-22H2,1-9H3/b12-11+,25-14+,29-13+/t23?,24-,26-,28-,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,41+,42+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(O4)O[C@H](C(C)CC)[C@@H](C)C=C5)OC(=O)[C@H](C=C(C)[C@H]1OC)[C@@]23O chebi:29524 UFXJUDTUTIFNOY-DXLDPMLMSA-N MNXM7088 Avermectin A1b aglycone C34H48O8 0 584.7401 InChI=1S/C34H48O8/c1-19(2)29-22(5)13-14-33(42-29)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-30(38-7)23(6)15-27(32(36)40-26)34(24,31)37/h8-11,13-15,19-20,22,25-31,35,37H,12,16-18H2,1-7H3/b9-8+,21-11+,24-10+/t20-,22-,25+,26-,27-,28-,29+,30+,31+,33+,34+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(O4)O[C@H](C(C)C)[C@@H](C)C=C5)OC(=O)[C@H](C=C(C)[C@H]1OC)[C@@]23O chebi:29526 CMVQGLOOVJQBJX-JZSZVTLOSA-N MNXM7089 Avermectin A1b monosaccharide C41H60O11 0 728.9085 InChI=1S/C41H60O11/c1-22(2)35-25(5)15-16-40(52-35)20-30-18-29(51-40)14-13-24(4)36(50-33-19-32(45-8)34(42)27(7)48-33)23(3)11-10-12-28-21-47-38-37(46-9)26(6)17-31(39(43)49-30)41(28,38)44/h10-13,15-17,22-23,25,27,29-38,42,44H,14,18-21H2,1-9H3/b11-10+,24-13+,28-12+/t23-,25-,27-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40+,41+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(O4)O[C@H](C(C)C)[C@@H](C)C=C5)OC(=O)[C@H](C=C(C)[C@H]1OC)[C@@]23O chebi:29527 MNFOHFDPWDCPHJ-UIQVAGRUSA-N MNXM7090 Avermectin A2a aglycone C35H52O9 0 616.782 InChI=1S/C35H52O9/c1-8-19(2)30-23(6)28(36)17-34(44-30)16-26-15-25(43-34)13-12-21(4)29(37)20(3)10-9-11-24-18-41-32-31(40-7)22(5)14-27(33(38)42-26)35(24,32)39/h9-12,14,19-20,23,25-32,36-37,39H,8,13,15-18H2,1-7H3/b10-9+,21-12+,24-11+/t19?,20-,23-,25+,26-,27-,28-,29-,30+,31+,32+,34-,35+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@H](O5)C(C)CC)O4)OC(=O)[C@H](C=C(C)[C@H]1OC)[C@@]23O chebi:29529 LYBOOCMZYUURMK-IYDKXMBSSA-N MNXM7091 Avermectin A2a monosaccharide C42H64O12 0 760.9504 InChI=1S/C42H64O12/c1-10-22(2)37-26(6)32(43)20-41(54-37)19-30-17-29(53-41)15-14-24(4)36(52-34-18-33(47-8)35(44)27(7)50-34)23(3)12-11-13-28-21-49-39-38(48-9)25(5)16-31(40(45)51-30)42(28,39)46/h11-14,16,22-23,26-27,29-39,43-44,46H,10,15,17-21H2,1-9H3/b12-11+,24-14+,28-13+/t22?,23-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,41-,42+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@H](O5)C(C)CC)O4)OC(=O)[C@H](C=C(C)[C@H]1OC)[C@@]23O chebi:29530 WYNHYWYYKJUGGV-KDLGWSGBSA-N MNXM7092 Avermectin A2b aglycone C34H50O9 0 602.7554 InChI=1S/C34H50O9/c1-18(2)29-22(6)27(35)16-33(43-29)15-25-14-24(42-33)12-11-20(4)28(36)19(3)9-8-10-23-17-40-31-30(39-7)21(5)13-26(32(37)41-25)34(23,31)38/h8-11,13,18-19,22,24-31,35-36,38H,12,14-17H2,1-7H3/b9-8+,20-11+,23-10+/t19-,22-,24+,25-,26-,27-,28-,29+,30+,31+,33-,34+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@H](O5)C(C)C)O4)OC(=O)[C@H](C=C(C)[C@H]1OC)[C@@]23O chebi:29532 COVVXXPWZYVADP-JVRRXQMPSA-N MNXM7093 Avermectin A2b monosaccharide C41H62O12 0 746.9238 InChI=1S/C41H62O12/c1-21(2)35-25(6)31(42)19-40(53-35)18-29-16-28(52-40)14-13-23(4)36(51-33-17-32(46-8)34(43)26(7)49-33)22(3)11-10-12-27-20-48-38-37(47-9)24(5)15-30(39(44)50-29)41(27,38)45/h10-13,15,21-22,25-26,28-38,42-43,45H,14,16-20H2,1-9H3/b11-10+,23-13+,27-12+/t22-,25-,26-,28+,29-,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@H](O5)C(C)C)O4)OC(=O)[C@H](C=C(C)[C@H]1OC)[C@@]23O chebi:29533 GXBZQGMJJGJFFX-XDVLZLKUSA-N MNXM7094 Avermectin B1a monosaccharide C41H60O11 0 728.9085 InChI=1S/C41H60O11/c1-9-22(2)37-25(5)15-16-40(52-37)20-30-18-29(51-40)14-13-24(4)36(50-33-19-32(46-8)35(43)27(7)48-33)23(3)11-10-12-28-21-47-38-34(42)26(6)17-31(39(44)49-30)41(28,38)45/h10-13,15-17,22-23,25,27,29-38,42-43,45H,9,14,18-21H2,1-8H3/b11-10+,24-13+,28-12+/t22?,23-,25-,27-,29+,30-,31-,32-,33-,34+,35-,36-,37+,38+,40+,41+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(O4)O[C@H](C(C)CC)[C@@H](C)C=C5)OC(=O)[C@H](C=C(C)[C@H]1O)[C@@]23O chebi:29536 ZBVWYDMYMRLKIV-QRPTXGNISA-N MNXM7095 Avermectin B1b monosaccharide C40H58O11 0 714.8819 InChI=1S/C40H58O11/c1-21(2)35-24(5)14-15-39(51-35)19-29-17-28(50-39)13-12-23(4)36(49-32-18-31(45-8)34(42)26(7)47-32)22(3)10-9-11-27-20-46-37-33(41)25(6)16-30(38(43)48-29)40(27,37)44/h9-12,14-16,21-22,24,26,28-37,41-42,44H,13,17-20H2,1-8H3/b10-9+,23-12+,27-11+/t22-,24-,26-,28+,29-,30-,31-,32-,33+,34-,35+,36-,37+,39+,40+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(O4)O[C@H](C(C)C)[C@@H](C)C=C5)OC(=O)[C@H](C=C(C)[C@H]1O)[C@@]23O chebi:29539 NJTGMYOUKBELLQ-SVNGNTECSA-N MNXM7096 Avermectin B2a monosaccharide C41H62O12 0 746.9238 InChI=1S/C41H62O12/c1-9-21(2)37-25(6)31(42)19-40(53-37)18-29-16-28(52-40)14-13-23(4)36(51-33-17-32(47-8)35(44)26(7)49-33)22(3)11-10-12-27-20-48-38-34(43)24(5)15-30(39(45)50-29)41(27,38)46/h10-13,15,21-22,25-26,28-38,42-44,46H,9,14,16-20H2,1-8H3/b11-10+,23-13+,27-12+/t21?,22-,25-,26-,28+,29-,30-,31-,32-,33-,34+,35-,36-,37+,38+,40-,41+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@H](O5)C(C)CC)O4)OC(=O)[C@H](C=C(C)[C@H]1O)[C@@]23O chebi:29542 AIAMVBSMPZPBPX-QPBPBONSSA-N MNXM7097 Avermectin B2b monosaccharide C40H60O12 0 732.8972 InChI=1S/C40H60O12/c1-20(2)35-24(6)30(41)18-39(52-35)17-28-15-27(51-39)13-12-22(4)36(50-32-16-31(46-8)34(43)25(7)48-32)21(3)10-9-11-26-19-47-37-33(42)23(5)14-29(38(44)49-28)40(26,37)45/h9-12,14,20-21,24-25,27-37,41-43,45H,13,15-19H2,1-8H3/b10-9+,22-12+,26-11+/t21-,24-,25-,27+,28-,29-,30-,31-,32-,33+,34-,35+,36-,37+,39-,40+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@H](O5)C(C)C)O4)OC(=O)[C@H](C=C(C)[C@H]1O)[C@@]23O chebi:29545 YIPLIYLHPUXRMG-XUSSLDSFSA-N MNXM7099 3-oxoacyl-[acyl-carrier-protein] chebi:84646 MNXM7100 BCAA-dehydrogenase-DH-lipoyl C8H15OS2R NA seed:cpd22418 MNXM7101 BCAA-dehydrogenase-lipoyl C8H13OS2R NA seed:cpd22419 MNXM7102 docosanoate C22H43O2 -1 339.5762 InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/p-1 CCCCCCCCCCCCCCCCCCCCCC([O-])=O chebi:23858 UKMSUNONTOPOIO-UHFFFAOYSA-M MNXM7103 benzenediol chebi:17701 MNXM7104 Benzo[a]pyrene-4,5-oxide C20H12O 0 268.3087 InChI=1S/C20H12O/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(17(11)18)19-20(16)21-19/h1-10,19-20H O1C2C1c1cc3ccccc3c3ccc4cccc2c4c13 chebi:34560 XGZQLNASOQVQTD-UHFFFAOYSA-N MNXM7105 Benzo[a]pyrene-7,8-oxide C20H12O 0 268.3087 InChI=1S/C20H12O/c1-2-11-4-5-13-10-16-14(8-9-17-20(16)21-17)15-7-6-12(3-1)18(11)19(13)15/h1-10,17,20H O1C2C=Cc3c(cc4ccc5cccc6ccc3c4c56)C12 chebi:34563 OLLMQFHYRYHKTD-UHFFFAOYSA-N MNXM7106 Benzo[a]pyrene-9,10-oxide C20H12O 0 268.3087 InChI=1S/C20H12O/c1-2-11-4-5-13-10-14-7-9-16-20(21-16)19(14)15-8-6-12(3-1)17(11)18(13)15/h1-10,16,20H O1C2C=Cc3cc4ccc5cccc6ccc(c3C12)c4c56 chebi:34564 GOEJUYABKOTLJA-UHFFFAOYSA-N MNXM7107 benzosemiquinone C6H5O2 0 109.1027 InChI=1S/C6H5O2/c7-5-1-2-6(8)4-3-5/h1-4,7H [O]c1ccc(O)cc1 chebi:17977 XLHUBROMZOAQMV-UHFFFAOYSA-N MNXM7108 2-benzyl-thiohydroximate-O-sulfate C8H7NO4S2 -2 245.277 InChI=1S/C8H9NO4S2/c10-15(11,12)13-9-8(14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,14)(H,10,11,12)/p-2 [O-]S(=O)(=O)O\N=C(/[S-])Cc1ccccc1 metacyc:CPD-13006 HDEIGSIJUBUHSO-UHFFFAOYSA-L MNXM7109 alpha-berbine C17H18N 1 236.331 InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/p+1/t17-/m0/s1 [H][C@@]12Cc3ccccc3C[NH+]1CCc1ccccc21 chebi:50400 BRLDZKPJJNASGG-KRWDZBQOSA-O MNXM7110 Acgbgbside hs C52H92N3O27RCO NA bigg:acgbgbside_hs MNXM7111 beta-alanyl-L-arginine C9H20N5O3 1 246.2863 InChI=1S/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/p+1/t6-/m0/s1 NC(=[NH2+])NCCC[C@H](NC(=O)CC[NH3+])C([O-])=O chebi:28712 DLRGFJGVZXSSTP-LURJTMIESA-O MNXM7112 beta-alanyl-L-lysine C9H20N3O3 1 218.2729 InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+1/t7-/m0/s1 [NH3+]CCCC[C@H](NC(=O)CC[NH3+])C([O-])=O chebi:27749 PLDCWKCPEXNWJH-ZETCQYMHSA-O MNXM7114 beta-D-allopyranose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O chebi:40656 WQZGKKKJIJFFOK-QZABAPFNSA-N MNXM7115 beta-D-fucose C6H12O5 0 164.1565 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1 C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O chebi:27442 SHZGCJCMOBCMKK-FPRJBGLDSA-N MNXM7117 beta-D-galactosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosaminyl group C22H37N2O15R 0 CC(=O)N[C@H]1C(-*)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chebi:15876 MNXM7118 beta-D-galactosyl-(1->3)-[N-acetyl-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosaminyl group C22H37N2O15R 0 CC(=O)N[C@H]1C(-*)O[C@H](COC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chebi:17723 MNXM7120 beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl group C14H24NO10R 0 CC(=O)N[C@H]1[C@H](-*)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O chebi:12357 MNXM7121 beta-D-GlcpA-(1->3)-beta-D-GalpNAc C14H22NO12 -1 396.3245 InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/p-1/t4-,5-,6+,7+,8+,9-,10-,11+,13-,14-/m1/s1 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O chebi:61025 LJORHONFMDUUHP-YHCGEDBISA-M MNXM7122 beta-D-GlcpA-(1->3)-beta-D-GlcpNAc C14H22NO12 -1 396.3245 InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/p-1/t4-,5-,6-,7+,8+,9-,10-,11+,13-,14-/m1/s1 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O chebi:61029 LJORHONFMDUUHP-VOGNPWKQSA-M MNXM7123 beta-D-glucosyl-(1->4)-D-mannopyranose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12+/m1/s1 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O chebi:47931 GUBGYTABKSRVRQ-LNCRCTFVSA-N MNXM7125 beta-D-mannoside chebi:27507 MNXM7126 beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-beta-D-Manp C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17+,18+/m1/s1 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O chebi:62795 FYGDTMLNYKFZSV-PMNVVCTGSA-N MNXM7127 (R)-3-Hydroxydecanoyl-[acyl-carrier protein] C21H39N2O9PRS -1 NA seed:cpd11482 MNXM7128 beta-Isorenieratene C40H52 0 532.8409 InChI=1S/C40H52/c1-30(18-13-20-32(3)23-27-38-35(6)26-25-34(5)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-36(7)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,27-23+,28-24+,30-16+,31-17+,32-20+,33-21+ C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C chebi:80461 NMMZEYGYFYIADS-FOHJNKRASA-N MNXM7129 beta-L-galactose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1 OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O chebi:37620 WQZGKKKJIJFFOK-KGJVWPDLSA-N MNXM7130 beta-pinene C10H16 0 136.234 InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3 CC1(C)C2CC1C(=C)CC2 chebi:50025 WTARULDDTDQWMU-UHFFFAOYSA-N MNXM7131 betaine aldehyde hydrate C5H14NO2 1 120.1696 InChI=1S/C5H14NO2/c1-6(2,3)4-5(7)8/h5,7-8H,4H2,1-3H3/q+1 C[N+](C)(C)CC(O)O chebi:15870 HEHORKLRCFPRON-UHFFFAOYSA-N MNXM7132 1-Isothiocyanato-4-methylpentane C7H13NS 0 143.25 InChI=1S/C7H13NS/c1-7(2)4-3-5-8-6-9/h7H,3-5H2,1-2H3 CC(C)CCCN=C=S hmdb:HMDB38435 CZWUENKYXFGDIG-UHFFFAOYSA-N MNXM7133 bimane conjugated mycothiol (mtb) C27H40N4O14S 0 676 NA seed:cpd15934 MNXM7134 Bis(glutathionyl)spermine C30H58N10O10S2 2 782.971 InChI=1S/C30H56N10O10S2/c31-19(29(47)48)5-7-23(41)39-21(17-51)27(45)37-15-25(43)35-13-3-11-33-9-1-2-10-34-12-4-14-36-26(44)16-38-28(46)22(18-52)40-24(42)8-6-20(32)30(49)50/h19-22,33-34,51-52H,1-18,31-32H2,(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,41)(H,40,42)(H,47,48)(H,49,50)/p+2/t19-,20-,21-,22-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O chebi:80569 DTLYCKOAJLQYOS-CMOCDZPBSA-P MNXM7135 bromobenzene C6H5Br 0 157.008 InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H Brc1ccccc1 chebi:3179 QARVLSVVCXYDNA-UHFFFAOYSA-N MNXM7136 Bromobenzene-3,4-dihydrodiol C6H7BrO2 0 191.023 InChI=1S/C6H7BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,5-6,8-9H OC1C=CC(Br)=CC1O chebi:34588 MWJZOLXUCNEWFL-UHFFFAOYSA-N MNXM7138 butanesulfonate C4H9O3S -1 137 InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)/CRV:8.6 NA seed:cpd11596 NA MNXM7139 buten-2-one C4H6O 0 70.0898 InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3 CC(=O)C=C chebi:48058 FUSUHKVFWTUUBE-UHFFFAOYSA-N MNXM7140 Adenylyl-[sulfur-carrier protein] C14H19N7O9PR 0 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O kegg:C15813 MNXM7141 Thiocarboxy-[sulfur-carrier protein] C4H7N2O2SR 0 [S-]C(=O)CNC(=O)C[NH2+][*] kegg:C15814 MNXM7142 C24-CoA 0 NA seed:cpd16798 MNXM7145 Caloxanthin C40H56O3 0 584.8708 InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)27-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)26-37(42)38(43)40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37-,38+/m1/s1 C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C chebi:80419 PKHJWTKRKQNNJE-RJLXQHJHSA-N MNXM7146 cannabigerolate C22H31O4 -1 359.4797 InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/p-1/b16-12+ CCCCCc1cc(O)c(C\C=C(/C)CCC=C(C)C)c(O)c1C([O-])=O chebi:66962 SEEZIOZEUUMJME-FOWTUZBSSA-M MNXM7147 carbamazepine-10,11-epoxide C15H12N2O2 0 252.268 InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) NC(=O)N1c2ccccc2C2OC2c2ccccc12 chebi:3388 ZRWWEEVEIOGMMT-UHFFFAOYSA-N MNXM7149 Cardiolipin (tetratetradec-7-enoyl, n-C14:1) C65H116O17P2 -2 NA bigg:clpn141 NA MNXM7151 carminomycin C26H28NO10 1 514.5007 InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,13-,15-,16-,21+,26-/m0/s1 C[C@@H]1O[C@H](C[C@H]([NH3+])[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(C)=O chebi:75730 XREUEWVEMYWFFA-CSKJXFQVSA-O MNXM7152 Carotenoid-psi-end-group NA seed:cpd26679 MNXM7154 CDP-3,6-dideoxy-alpha-D-mannose C15H23N3O14P2 -2 531.3034 InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7+,8+,9-,11-,12-,13-,14-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@@H](O)C[C@@H]1O chebi:88041 JHEDABDMLBOYRG-LLWSESFUSA-L MNXM7155 CDP-acylglycerol C13H18N3O14P2R -2 Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H](O)COC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1 chebi:16371 MNXM7157 CDP-DiacylglycerolHpspecific NA seed:cpd16108 MNXM7159 Cellular-Retinol-Binding-Proteins NA seed:cpd26684 MNXM7161 Crvnc C22H31O2 -1 NA bigg:crvnc NA MNXM7162 beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc C24H41N3O16 0 627.5928 InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O chebi:71404 WZZVUHWLNMNWLW-VFCSDQTKSA-N MNXM7163 Chlorobactene C40H52 0 532.8409 InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+ CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C chebi:80167 VJASLAGEYVTOGS-IQAIWTHGSA-N MNXM7166 Chondroitin-Sulfate-A NA seed:cpd26719 MNXM7167 Chondroitin-Sulfate-C NA seed:cpd26720 MNXM7169 Cspg a C45H66N2O45S3X -5 NA bigg:cspg_a MNXM7170 Cspg b C45H65N2O48S4X -6 NA bigg:cspg_b MNXM7172 Cspg c C45H66N2O45S3X -5 NA bigg:cspg_c MNXM7173 Cs c deg5 C23H36O24S -2 NA bigg:cs_c_deg5 NA MNXM7174 Cspg d C45H64N2O51S5X -7 NA bigg:cspg_d MNXM7175 Chondroitin-sulfate-GlcA2S NA seed:cpd26721 MNXM7176 Cinnavalininate C14H6N2O6 -2 298.2083 InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)/p-2 Nc1c(C([O-])=O)c2nc3c(cccc3oc2cc1=O)C([O-])=O chebi:3715 FSBKJYLVDRVPTK-UHFFFAOYSA-L MNXM7177 cis-1,2-dihydronaphthalene-1,2-diol chebi:15561 MNXM7178 cis-1,2-dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene C11H12O3 0 192.2112 InChI=1S/C11H12O3/c12-6-7-1-2-8-3-4-10(13)11(14)9(8)5-7/h1-5,10-14H,6H2/t10-,11+/m0/s1 [H][C@]1(O)C=Cc2ccc(CO)cc2[C@@]1([H])O chebi:23266 DJXXYNWCWKWVDK-WDEREUQCSA-N MNXM7179 cis-1,2-dihydroxy-1,2-dihydro-7-methylnaphthalene C11H12O2 0 176.2118 InChI=1S/C11H12O2/c1-7-2-3-8-4-5-10(12)11(13)9(8)6-7/h2-6,10-13H,1H3/t10-,11+/m0/s1 [H][C@]1(O)C=Cc2ccc(C)cc2[C@@]1([H])O chebi:23267 ISBMHLUJIIODOL-WDEREUQCSA-N MNXM7181 cis-1,2-dihydroxy-1,2-dihydro-8-methylnaphthalene C11H12O2 0 176.2118 InChI=1S/C11H12O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,9,11-13H,1H3/t9-,11-/m0/s1 [H][C@]1(O)C=Cc2cccc(C)c2[C@@]1([H])O chebi:23269 DHOOIOZYXOGWHB-ONGXEEELSA-N MNXM7182 cis-19-docosanoyl-ACP C33H61N2O8PRS -1 NA seed:cpd16911 MNXM7184 cis-4-(1-hydroxy-2-naphthyl)-2-oxobut-3-enoic acid chebi:29011 MNXM7185 Anthracene cis-1,2-dihydrodiol C14H12O2 0 212.2439 InChI=1S/C14H12O2/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h1-8,13-16H/t13-,14+/m0/s1 O[C@H]1C=Cc2cc3ccccc3cc2[C@H]1O chebi:80375 UJETWGFPSGKAAS-UONOGXRCSA-N MNXM7186 Cis-dec-3-enoyl-[acyl-carrier protein] (n-C10:1) C21H37N2O8PRS -1 NA bigg:cdec3eACP MNXM7187 cis-N-methyl-(S)-7,8,13,14-tetrahydroprotoberberine C18H20N 1 250.3576 InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19-/m0/s1 [H][C@@]12Cc3ccccc3C[N@+]1(C)CCc1ccccc21 chebi:50537 YXEKXCPIKGSIDD-OALUTQOASA-N MNXM7189 (3E)-tetradecenoyl-CoA C35H56N7O17P3S -4 971.844 InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b14-13+/t24-,28-,29-,30+,34-/m1/s1 CCCCCCCCCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:87710 SSOCUKXLUZQJHU-CTFJFIKLSA-J MNXM7190 cis-tetradec-4-enoyl-coa NA seed:cpd16617 MNXM7191 Cob(I)alamin-HBI C60CoH84N13O15P -1 1316 NA seed:cpd15837 MNXM7192 cob(III)alamin C62H88CoN13O14P 1 1329.3472 InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co--]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O chebi:28911 NSLAUEAQDBERRV-DSRCUDDDSA-L MNXM7194 coenzyme F390 precursor 1 C42H42N6NiO14 -6 913 NA seed:cpd15873 MNXM7195 coenzyme F430 precursor 2 C42H45N6NiO14 -5 916 NA seed:cpd15874 MNXM7196 coenzyme f430 precursor 3 C42H47N6NiO14 -5 918 NA seed:cpd15875 MNXM7197 coenzyme ferredoxin 420-7 C54H62N10O33P -9 1409 NA seed:cpd15872 MNXM7199 coproporphyrin III C36H34N4O8 -4 650.6794 InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O chebi:131725 JWFCYWSMNRLXLX-UJJXFSCMSA-J MNXM7200 Core6 C16H27N2O10X 0 NA bigg:core6 MNXM7201 Coumermic acid C27H19N3O10 -2 545.455 InChI=1S/C27H21N3O10/c1-9-14(24(35)29-18-20(33)12-4-6-15(31)10(2)22(12)39-26(18)37)8-28-17(9)25(36)30-19-21(34)13-5-7-16(32)11(3)23(13)40-27(19)38/h4-8,28,31-34H,1-3H3,(H,29,35)(H,30,36)/p-2 Cc1c(c[nH]c1C(=O)Nc1c([O-])c2ccc(O)c(C)c2oc1=O)C(=O)Nc1c([O-])c2ccc(O)c(C)c2oc1=O chebi:31433 KUACUXAJPDYURP-UHFFFAOYSA-L MNXM7202 Coumermycin D C43H47N3O18 -2 893.8437 InChI=1S/C43H49N3O18/c1-15-20(36(53)45-24-26(47)18-10-12-21(16(2)32(18)61-38(24)55)59-40-30(51)28(49)34(57-8)42(4,5)63-40)14-44-23(15)37(54)46-25-27(48)19-11-13-22(17(3)33(19)62-39(25)56)60-41-31(52)29(50)35(58-9)43(6,7)64-41/h10-14,28-31,34-35,40-41,44,47-52H,1-9H3,(H,45,53)(H,46,54)/p-2/t28-,29-,30+,31+,34+,35+,40+,41+/m0/s1 CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4c[nH]c(C(=O)Nc5c([O-])c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](O)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C chebi:31434 MDWKFXALIRELND-UYUGCTTCSA-L MNXM7203 Coumeroic acid C17H12N2O7 -2 356.2875 InChI=1S/C17H14N2O7/c1-6-9(16(23)24)5-18-11(6)15(22)19-12-13(21)8-3-4-10(20)7(2)14(8)26-17(12)25/h3-5,18,20-21H,1-2H3,(H,19,22)(H,23,24)/p-2 Cc1c(c[nH]c1C(=O)Nc1c([O-])c2ccc(O)c(C)c2oc1=O)C([O-])=O chebi:31435 DBCRBUVJYHSJEQ-UHFFFAOYSA-L MNXM7205 CPD-13198 NA seed:cpd23771 MNXM7206 CPD0-1027 NA seed:cpd25936 MNXM7207 CPD0-2354 NA seed:cpd26472 MNXM7208 CRPB-all-trans-Retinol NA seed:cpd26664 MNXM7210 Curcumin diglucoside C33H40O16 0 692.6611 InChI=1S/C33H40O16/c1-44-22-11-16(5-9-20(22)46-32-30(42)28(40)26(38)24(14-34)48-32)3-7-18(36)13-19(37)8-4-17-6-10-21(23(12-17)45-2)47-33-31(43)29(41)27(39)25(15-35)49-33/h3-13,24-36,38-43H,14-15H2,1-2H3/b7-3+,8-4+,18-13-/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33-/m1/s1 COc1cc(\C=C\C(\O)=C\C(=O)\C=C\c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:81315 HQRWPYNQQYEQRQ-ORWZVCRDSA-N MNXM7212 cyanidin 3-O-rutinoside 5-O-beta-D-glucoside C33H40O20 0 756.6587 InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O chebi:57830 DFJZNAHUOVEDQB-HWKLKBEVSA-N MNXM7214 Cyanoglycoside C8H11NO6R2 0 OC[C@H]1O[C@@H](OC([*])([*])C#N)[C@H](O)[C@@H](O)[C@@H]1O chebi:3980 MNXM7215 Cyclic amidines NA seed:cpd12819 MNXM7216 cyclic dehypoxanthinylfutalosinate C14H13O7 -1 293.2494 InChI=1S/C14H14O7/c15-9-3-4-14(11(17)10(16)13(20)21-14)8-2-1-6(12(18)19)5-7(8)9/h1-2,5,10-11,13,16-17,20H,3-4H2,(H,18,19)/p-1/t10-,11+,13?,14-/m1/s1 OC1O[C@@]2(CCC(=O)c3cc(ccc23)C([O-])=O)[C@@H](O)[C@H]1O chebi:64270 BAUPPZJHTWBQAS-ZZWXXDIBSA-M MNXM7219 cyclopropanated alpha meroacid AMP (2 cyclopropane rings) C62H111N5O8P -1 1084 NA seed:cpd15976 MNXM7220 cyclopropanated keto-meroacid ACP (1 cyclopropane ring) C70H133N2O8PRS -1 NA seed:cpd15965 MNXM7221 cyclopropanated keto-meroacid ACP (2 cyclopropane rings) C71H135N2O8PRS -1 NA seed:cpd15966 MNXM7222 cyclopropanated keto-meroacid AMP (2 cyclopropane rings) C70H127N5O8P -1 1196 NA seed:cpd15967 MNXM7223 cyclopropanated methoxy-meroacid ACP (1 cyclopropane ring) C68H129N2O8PRS -1 NA seed:cpd15984 MNXM7224 cyclopropanated methoxy-meroacid ACP (2 cyclopropane rings) C69H131N2O8PRS -1 NA seed:cpd15985 MNXM7225 cyclopropanated methoxy-meroacid AMP (2 cyclopropane rings) C68H123N5O8P -1 1168 NA seed:cpd15986 MNXM7226 cyclopropanated methyl hydroxy keto meroacid ACP (1 cyclopropane ring) C71H137N2O9PRS -1 NA seed:cpd15980 MNXM7227 cyclopropanated methyl hydroxy keto meroacid AMP (1 cyclopropane ring) C70H129N5O9P -1 1214 NA seed:cpd15981 MNXM7228 cyclopropanated methyl hydroxy methoxy meroacid ACP (1 cyclopropane ring) C69H133N2O9PRS -1 NA seed:cpd15988 MNXM7229 cyclopropanated methyl hydroxy methoxy meroacid AMP (1 cyclopropane ring) C68H125N5O9P -1 1186 NA seed:cpd15989 MNXM7230 Cyclopropanecarboxyl-CoA C25H36N7O17P3S -4 831.579 InChI=1S/C25H40N7O17P3S/c1-25(2,19(35)22(36)28-6-5-15(33)27-7-8-53-24(37)13-3-4-13)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,3-10H2,1-2H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19?,23-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1CC1 chebi:80410 NCSHVCWGZZSPQT-NNYIDDMCSA-J MNXM7231 cystathionine C7H14N2O4S 0 222.262 InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) [NH3+]C(CCSCC([NH3+])C([O-])=O)C([O-])=O chebi:17755 ILRYLPWNYFXEMH-UHFFFAOYSA-N MNXM7232 cysteine-AMP C13H19N6O8PS 0 450.364 InChI=1S/C13H19N6O8PS/c14-5(2-29)13(22)27-28(23,24)25-1-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21,29H,1-2,14H2,(H,23,24)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 [H][C@]([NH3+])(CS)C(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])O seed:cpd23225 CHQCHJWWSCSGOJ-MACXSXHHSA-N MNXM7233 Cytochrome-c-arginines NA seed:cpd26779 MNXM7234 a polyisoprenyl-major wall teichoic acid (B. subtilis 168) C86H143N3O33P4R -3 C[C@@H]([NH3+])C(=O)O[C@H](COP([O-])(=O)OC[C@@H](CO[*])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COP([O-])(=O)O[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@@H]2CO)O[C@@H]1CO metacyc:CPD-75 MNXM7235 D-asparagine C4H8N2O3 0 132.1179 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1 NC(=O)C[C@@H]([NH3+])C([O-])=O chebi:74337 DCXYFEDJOCDNAF-UWTATZPHSA-N MNXM7238 D-Gal-NAc--Glycoproteins NA seed:cpd26817 MNXM7240 D-galactosylononitol C13H24O11 0 356.3231 InChI=1S/C13H24O11/c1-22-11-8(19)6(17)7(18)9(20)12(11)24-13-10(21)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6+,7-,8-,9-,10-,11+,12+,13-/m1/s1 [H][C@]1(O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(OC)[C@]1([H])O seed:cpd25016 RSYNCMYDVZFZBP-NRORZAABSA-N MNXM7241 D-Galacturonolactone C6H8O6 0 176.1241 InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3-,4-,5+/m0/s1 [H][C@](O)(C=O)[C@@]1([H])OC(=O)[C@@]([H])(O)[C@]1([H])O seed:cpd03853 UYUXSRADSPPKRZ-NEEWWZBLSA-N MNXM7242 D-glucose 1,6-bisphosphate C6H10O12P2 -4 336.0861 InChI=1S/C6H14O12P2/c7-1-4(18-20(14,15)16)6(10)5(9)3(8)2-17-19(11,12)13/h1,3-6,8-10H,2H2,(H2,11,12,13)(H2,14,15,16)/p-4/t3-,4+,5-,6-/m1/s1 [H]C(=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O chebi:58232 ZJHWKVNJCGZAFV-JGWLITMVSA-J MNXM7243 Glucosylated-Glucose-Acceptors NA seed:cpd27171 MNXM7244 D-glucosone C6H10O6 0 178.14 InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5-,6-/m1/s1 [H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO chebi:52417 DCNMIDLYWOTSGK-HSUXUTPPSA-N MNXM7245 beta-D-glucosyl-(11)-sphing-4-enine C24H48NO7 1 462.6399 InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:83992 HHJTWTPUPVQKNA-JIAPQYILSA-O MNXM7252 D-mannosyl di-trans,octa-cis-undecaprenyl phosphate C61H100O9P -1 1008.4156 InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61?/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O chebi:61761 IGWCSVFNNDSUBK-WFOXJJRZSA-M MNXM7253 1D-myo-inositol (1,2) biphosphate C6H10O12P2 -4 336.0861 InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4+,5-,6+/m0/s1 [H][C@]1(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]1([H])O seed:cpd24656 MCKAJXMRULSUKI-FTYOSCRSSA-J MNXM7254 D-Tyr-tRNA(Tyr) RC9H10NO2 chebi:49170 MNXM7255 DDD C14H10Cl4 0 320.041 InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 chebi:27841 AHJKRLASYNVKDZ-UHFFFAOYSA-N MNXM7256 S2l2n2m2masn C84H135N6O61X -2 NA bigg:s2l2n2m2masn MNXM7257 S2l2n2m2mn C76H123N5O57 -2 NA bigg:s2l2n2m2mn NA MNXM7259 Deamino-alpha-keto-demethylphosphinothricin C4H5O5P -2 164.0544 InChI=1S/C4H7O5P/c5-3(4(6)7)1-2-10(8)9/h10H,1-2H2,(H,6,7)(H,8,9)/p-2 [O-]C(=O)C(=O)CCP([O-])=O chebi:81404 KCKUCNHSUALTMV-UHFFFAOYSA-L MNXM7260 decanal C10H20O 0 156.2652 InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3 [H]C(=O)CCCCCCCCC chebi:31457 KSMVZQYAVGTKIV-UHFFFAOYSA-N MNXM7265 Dechloroethylcyclophosphamide C5H12ClN2O2P 0 198.588 InChI=1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9) ClCCNP1(=O)NCCCO1 chebi:80558 DZKGMGPLDJOVCX-UHFFFAOYSA-N MNXM7266 dehydroascorbate (bicyclic form) C6H8O7 0 192.1235 InChI=1S/C6H8O7/c7-2-1-12-6(11)3(2)13-4(8)5(6,9)10/h2-3,7,9-11H,1H2/t2-,3+,6-/m0/s1 [H][C@]1(O)CO[C@@]2(O)[C@]1([H])OC(=O)C2(O)O seed:cpd24087 QPPOKIPSRPKDEM-VPGXFDHMSA-N MNXM7267 (4R,8E)-4-hydroxysphingenine ceramide C19H36NO4R 0 CCCCCCCCC\C=C\CCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O chebi:50934 MNXM7268 Delta-3,4,5,6-tetrachlorocyclohexene C6H6Cl4 0 219.924 InChI=1S/C6H6Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-6H ClC1C=CC(Cl)C(Cl)C1Cl chebi:28988 CHTOKGBXCBVHQO-UHFFFAOYSA-N MNXM7269 Demethylalangiside C24H29NO10 0 491.4878 InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15-,18-,19-,20+,21-,23+,24+/m1/s1 [H][C@@]12C[C@@]3([H])N(CCc4cc(O)c(O)cc34)C(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2C=C chebi:4394 ODZVWJRTEQQVCO-RJRDEGSCSA-N MNXM7270 Demethylisoalangiside C24H29NO10 0 491.4878 InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15+,18-,19-,20+,21-,23+,24+/m1/s1 [H][C@@]12C[C@]3([H])N(CCc4cc(O)c(O)cc34)C(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2C=C chebi:4397 ODZVWJRTEQQVCO-ICBTVIENSA-N MNXM7275 Deoxypumiloside C26H28N2O8 0 496.5091 InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1 [H][C@@]12C[C@]3([H])C(=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]3([H])C=C)C(=O)N1Cc1cc3ccccc3nc21 chebi:80685 BNDDTTIRGZIQSE-ZEZHKYRDSA-N MNXM7276 Deoxyshikonin C16H16O4 0 272.2958 InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3 CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O chebi:81530 VOMDIEGPEURZJO-UHFFFAOYSA-N MNXM7277 Dermatan-sulfate-L-IdoA2S NA seed:cpd26951 MNXM7278 descarbamoylnovobiocin C30H34NO10 -1 568.5922 InChI=1S/C30H35NO10/c1-14(2)7-8-16-13-17(9-11-19(16)32)27(36)31-21-22(33)18-10-12-20(15(3)25(18)40-28(21)37)39-29-24(35)23(34)26(38-6)30(4,5)41-29/h7,9-13,23-24,26,29,32-35H,8H2,1-6H3,(H,31,36)/p-1/t23-,24+,26+,29+/m0/s1 CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C chebi:73955 UZHGFJZFJRMSOS-NANZAVOOSA-M MNXM7279 desmethyldescarbamoylnovobiocin C29H32NO10 -1 554.5656 InChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/p-1/t22-,23+,25+,28+/m0/s1 CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2oc1=O chebi:73957 ZCIRPBAEIIAERP-ZJTSJXPUSA-M MNXM7280 desulfoglucosinolic acid C7H12NO6SR 0 OC[C@H]1O[C@@H](SC([*])=NO)[C@H](O)[C@@H](O)[C@@H]1O chebi:136442 MNXM7282 di-methyl arachic acid C22H43O2 -1 339 NA seed:cpd15949 MNXM7283 di-trans,poly-cis-Pentaprenyl diphosphate C25H41O7P2 -3 515.538 InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17-,25-19- CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O chebi:81086 JMVSBFJBMXQNJW-PSTDWBAXSA-K MNXM7284 di-trans,poly-cis-decaprenyl diphosphate C50H81O7P2 -3 856.1231 InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37+,50-39+ CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O chebi:18239 FSCYHDCTHRVSKN-GPLVPVLESA-K MNXM7285 di-trans,poly-cis-Heptaprenyl diphosphate C35H57O7P2 -3 651.772 InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21-,33-23-,34-25-,35-27- CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O chebi:81087 LSJLEXWXRKTZAJ-KQKACQDCSA-K MNXM7286 di-trans,poly-cis-Hexaprenyl diphosphate C30H49O7P2 -3 583.655 InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19-,29-21-,30-23- CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O chebi:81085 NGFSMHKFTZROKJ-SLKMIFNPSA-K MNXM7287 di-trans,poly-cis-Nonaprenyl diphosphate C45H73O7P2 -3 788.0061 InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25-,41-27-,42-29-,43-31-,44-33-,45-35- CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O chebi:81089 IVLBHBFTRNVIAP-HUIBRQQWSA-K MNXM7288 di-trans,poly-cis-Octaprenyl diphosphate C40H65O7P2 -3 719.8891 InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23-,37-25-,38-27-,39-29-,40-31- CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O chebi:81088 IKKLDISSULFFQO-MXWMMQQISA-K MNXM7293 dialkyl phosphate chebi:16648 MNXM7294 Dianteisoheptadecanoylphosphatidylethanolamine C39H78NO8P 0 719 NA seed:cpd15696 MNXM7295 Dianteisopentadecanoylphosphatidylethanolamine C35H70NO8P 0 663 NA seed:cpd15699 MNXM7296 dinitride(2-) H2N2 0 30.0293 InChI=1S/H2N2/c1-2/h1-2H N=N chebi:29277 RAABOESOVLLHRU-UHFFFAOYSA-N MNXM7297 dichloroacetyl chloride C2HCl3O 0 147.388 InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H ClC(Cl)C(Cl)=O chebi:34688 FBCCMZVIWNDFMO-UHFFFAOYSA-N MNXM7298 Dictamnine C12H9NO2 0 199.2054 InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3 COc1c2ccoc2nc2ccccc12 chebi:4512 WIONIXOBNMDJFJ-UHFFFAOYSA-N MNXM7299 didemethylated 7,8-dihydromethanopterin C28H36N6O16P -3 743 NA seed:cpd15855 MNXM7300 Didemethylcitalopram C18H18FN2O 1 297.3462 InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2/p+1 [NH3+]CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 chebi:80604 RKUKMUWCRLRPEJ-UHFFFAOYSA-O MNXM7301 diethanolamine C4H12NO2 1 106.143 InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2/p+1 OCC[NH2+]CCO chebi:28123 ZBCBWPMODOFKDW-UHFFFAOYSA-O MNXM7303 (R)-dihydrocamalexate C12H9N2O2S -1 245.278 InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/p-1/t10-/m0/s1 [H]n1cc(C2=N[C@@H](CS2)C([O-])=O)c2ccccc12 chebi:79200 GTTVJFCVXYCPHB-JTQLQIEISA-M MNXM7304 Dihydroxycarbazepine C15H14N2O3 0 270.2833 InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) NC(=O)N1c2ccccc2C(O)C(O)c2ccccc12 chebi:4592 PRGQOPPDPVELEG-UHFFFAOYSA-N MNXM7305 Diisoheptadecanoylphosphatidylethanolamine C39H78NO8P 0 719 NA seed:cpd15695 MNXM7306 Diisohexadecanoylphosphatidylethanolamine C37H74NO8P 0 691 NA seed:cpd15700 MNXM7307 Diisopentadecanoylphosphatidylethanolamine C35H70NO8P 0 663 NA seed:cpd15698 MNXM7308 Diisotetradecanoylphosphatidylethanolamine C33H66NO8P 0 635 NA seed:cpd15697 MNXM7309 DIMBOA beta-D-glucoside C15H19NO10 0 373.3121 InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1 COc1ccc2N(O)C(=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1 chebi:37573 WTGXAWKVZMQEDA-XFWGRBSCSA-N MNXM7310 dimethyl lignoceric acid C26H51O2 -1 395 NA seed:cpd15951 MNXM7311 dinucleotide chebi:47885 MNXM7312 disulfide chebi:48343 MNXM7314 di-trans,nona-cis-dodecaprenyl diphosphate C60H97O7P2 -3 992.3571 InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47- CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O chebi:60386 WURMRKUXTPWSRM-VAWIHWGVSA-K MNXM7315 di-trans,undeca-cis-tetradecaprenyl diphosphate C70H113O7P2 -3 1128.5912 InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)/p-3/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53-,70-55- CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O chebi:60387 WHKGBQNORGVQHY-OFOSNDHYSA-K MNXM7316 divinyl chlorophyll a C55H69MgN4O5 -1 890.466 InChI=1S/C55H70N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13-14,26,28-33,37,41H,1-2,15-25,27H2,3-12H3,(H-,56,57,58,59,61);/q-2;+2/p-1/b34-26+;/t32-,33-,37+,41+;/m1./s1 COC(=O)[C-]1C(=O)c2c(C)c3=CC4=[N+]5C(=Cc6c(C=C)c(C)c7C=C8[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C9=[N+]8[Mg--]5(n67)n3c2=C19)C(C)=C4C=C chebi:73095 ZNGSRZUYGXSJBD-ONWAGYJKSA-M MNXM7319 DNA N(4)-methylcytosine chebi:15988 MNXM7321 Dolichol U C1025H1680O10 NA bigg:dolichol_U NA MNXM7322 dolichyl beta-D-mannosyl phosphate C26H46O9P(C5H8)n -1 chebi:58211 MNXM7326 DsrC-persulfides NA seed:cpd26985 MNXM7327 dTDP-3-amino-2,3,6-trideoxy-C-methyl-D-erythro-hexopyranos-4-ulose C17H26N3O13P2 -1 542.3487 InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-1/t9-,10+,11-,12-,13-,17+/m1/s1 C[C@H]1O[C@@H](C[C@](C)([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:32331 LXNLHPYBLNFMEH-XXXNSVIPSA-M MNXM7328 dTDP-3-amino-2,3,6-trideoxy-D-threo-hexopyranos-4-ulose C16H24N3O13P2 -1 528.3221 InChI=1S/C16H25N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-13,20H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-1/t8-,9-,10+,11-,12-,13-/m1/s1 C[C@H]1O[C@@H](C[C@@H]([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:32332 IVWGOICUSBJICO-OJEZURLMSA-M MNXM7329 dTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-hexopyranose C16H26N3O12P2 -1 514.3386 InChI=1S/C16H27N3O12P2/c1-8-6-19(16(22)18-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(17)9(2)28-14/h6,9-14,20H,3-5,7,17H2,1-2H3,(H,23,24)(H,25,26)(H,18,21,22)/p-1/t9-,10+,11+,12-,13-,14-/m1/s1 C[C@H]1O[C@@H](CC[C@@H]1[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:90945 QBCDCCNQCPTNSU-GSZZWUTPSA-M MNXM7331 dTDP-4-dehydro-6-deoxy-D-galactose C16H22N2O15P2 -2 544.2989 InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12+,13-,15?/m1/s1 C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O chebi:57837 PSXWNITXWWECNY-SRPWTXKTSA-L MNXM7332 dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-hexopyranose C16H22N2O13P2 -2 512.3001 InChI=1S/C16H24N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9,11-14,20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/p-2/t9-,11+,12-,13-,14-/m1/s1 C[C@H]1O[C@@H](CCC1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:90944 YINKRXMSCURQIS-RHZHCTOVSA-L MNXM7334 dTDP-4-dehydro-6-deoxy-alpha-D-allose C16H22N2O15P2 -2 544.2989 InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12-,13-,15-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O chebi:76253 PSXWNITXWWECNY-MCPUFDOLSA-L MNXM7335 dTDP-6-deoxy-alpha-D-allose C16H24N2O15P2 -2 546.3148 InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11-,12-,13-,15-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O chebi:74143 ZOSQFDVXNQFKBY-BVSJMFFESA-L MNXM7336 dTDP-beta-L-daunosamine C16H26N3O13P2 -1 530.338 InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-1/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C[C@@H]1O[C@@H](C[C@H]([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:85417 CEQVCLWWGAYCPR-QUTCXQLSSA-M MNXM7341 epsilon-carotene C40H56 0 536.8726 InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ C\C(\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CCCC1(C)C chebi:32549 QABFXOMOOYWZLZ-JLTXGRSLSA-N MNXM7343 ethane-1-sulfonate C2H5O3S -1 109.125 InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1 CCS([O-])(=O)=O chebi:61909 CCIVGXIOQKPBKL-UHFFFAOYSA-M MNXM7344 Euphol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25+,26+,28-,29+,30-/m1/s1 [H][C@@](C)(CCC=C(C)C)[C@]1([H])CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3 chebi:4940 CAHGCLMLTWQZNJ-WZLOIPHISA-N MNXM7345 factor F430 seco-precursor C42H54N6NiO14 2 925.6023 InChI=1S/C42H54N6O14.Ni/c1-40(17-32(43)49)23(5-9-36(55)56)30-16-42-41(2,18-33(50)48-42)24(6-10-37(57)58)29(47-42)14-27-21(11-38(59)60)19(3-7-34(51)52)25(44-27)13-26-20(4-8-35(53)54)22(12-39(61)62)28(45-26)15-31(40)46-30;/h13-14,19-24,28,30H,3-12,15-18H2,1-2H3,(H10,43,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/t19-,20?,21-,22-,23+,24+,28?,30-,40-,41-,42-;/m0./s1 [Ni++].[H][C@@]1(CCC(O)=O)C2=CC3=NC([H])(CC4=N[C@@]([H])(C[C@]56N=C(O)C[C@@]5(C)[C@]([H])(CCC(O)=O)C(C=C([NH2+]2)[C@@]1([H])CC(O)=O)=N6)[C@@]([H])(CCC(O)=O)[C@]4(C)CC([NH-])=O)[C@@]([H])(CC(O)=O)C3([H])CCC(O)=O seed:cpd24798 HHAOAZMDQIXGKF-VVFRLTQYSA-N MNXM7346 Factor-VIIIa NA seed:cpd27047 MNXM7354 ferrienterobactin C30H21FeN3O15 -3 719.345 InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-6/t16-,17-,18-;/m0./s1 [H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)NC(=O)c1cccc4O[Fe-3]56(Oc7cccc(c7O5)C(=O)N2)(Oc2cccc(c2O6)C(=O)N3)Oc14 chebi:28199 NGILTSZTOFYVBF-UVJOBNTFSA-H MNXM7357 Fibronectin chebi:5058 MNXM7358 Fisetinidol-4beta-ol C15H14O6 0 290.2681 InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14-,15+/m0/s1 O[C@H]1[C@@H](O)c2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 chebi:5067 OFZBQQUVMQGHDJ-SOUVJXGZSA-N MNXM7359 Floramultine C21H26NO5 1 372.4343 InChI=1S/C21H25NO5/c1-22-8-7-12-10-15(25-2)19(24)18-16(12)13(22)6-5-11-9-14(23)20(26-3)21(27-4)17(11)18/h9-10,13,23-24H,5-8H2,1-4H3/p+1 COc1cc2CC[NH+](C)C3CCc4cc(O)c(OC)c(OC)c4-c(c1O)c23 chebi:80677 MITMOIGRCVEHJP-UHFFFAOYSA-O MNXM7361 formylmethanofuran b C35H43N6O15 -3 787 NA seed:cpd15879 MNXM7362 formyltetrahydrosarcinapterin C36H48N7O20P -4 929 NA seed:cpd15878 MNXM7363 fucose rhamnose rhamnose phenol phthiocerol dimycocerosate (Mtb) C117H218O18 0 1910 NA seed:cpd15954 MNXM7366 galactofuranosyl(30)-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate (M tb) C249H415NO167P2 -2 6151 NA seed:cpd15955 MNXM7370 Galgbside hs C50H89N2O27RCO NA bigg:galgbside_hs MNXM7372 generic cofactor molecule (mass) NA seed:cpd16653 MNXM7373 Geniposidic acid C16H21O10 -1 373.3325 InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/p-1/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 [H][C@]12CC=C(CO)[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O chebi:5301 ZJDOESGVOWAULF-OGJQONSISA-M MNXM7374 gentamicin chebi:17833 MNXM7375 gentamicin C C19H42N5O7R2 5 [H][C@]1(CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1)[C@@H]([*])[NH2+][*] chebi:75616 MNXM7376 germacrene A C15H24 0 204.3511 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+ CC(=C)C1CC\C(C)=C\CC\C(C)=C\C1 chebi:36517 XMRKUJJDDKYUHV-SJRHNVSNSA-N MNXM7377 gibberellin A53 aldehyde C20H27O4 -1 331.4265 InChI=1S/C20H28O4/c1-12-9-19-11-20(12,24)8-5-14(19)17(2)6-4-7-18(3,16(22)23)15(17)13(19)10-21/h10,13-15,24H,1,4-9,11H2,2-3H3,(H,22,23)/p-1/t13-,14-,15-,17-,18+,19+,20-/m0/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C([O-])=O chebi:29601 DHEPJQQWDJWPJY-XQIDNCIUSA-M MNXM7379 glucosaminyl archaetidyl-myo-inositol C55H110NO15P 0 1055 NA seed:cpd15880 MNXM7380 G00145 NA seed:cpd29778 MNXM7381 glucose 0 180.15588 chebi:17234 MNXM7382 Glc1man C12H22O11 0 NA bigg:glc1man NA MNXM7383 G1m6masnB1 C64H107N2O50X 0 NA bigg:g1m6masnB1 MNXM7384 G1m7masnB C70H117N2O55X 0 NA bigg:g1m7masnB MNXM7385 G1m7masnC C70H117N2O55X 0 NA bigg:g1m7masnC MNXM7391 glucuronoxylan 4-O-methyl-D-glucuronate chebi:17856 MNXM7392 glucuronoxylan D-glucuronate chebi:17707 MNXM7394 Glutathionylspermine C20H44N7O5S 3 494.671 InChI=1S/C20H41N7O5S/c21-7-3-10-23-8-1-2-9-24-11-4-12-25-18(29)13-26-19(30)16(14-33)27-17(28)6-5-15(22)20(31)32/h15-16,23-24,33H,1-14,21-22H2,(H,25,29)(H,26,30)(H,27,28)(H,31,32)/p+3/t15-,16-/m0/s1 [NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O chebi:80568 JMWFFJATYDQZCI-HOTGVXAUSA-Q MNXM7395 glutathioselenol C10H16N3O6SSe -1 385.28 InChI=1S/C10H17N3O6SSe/c11-5(10(18)19)1-2-7(14)13-6(4-20-21)9(17)12-3-8(15)16/h5-6,21H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CS[SeH])C(=O)NCC([O-])=O)C([O-])=O chebi:71265 UUYVRXVWXDDDGX-WDSKDSINSA-M MNXM7398 glycinexylidide C10H15N2O 1 179.2384 InChI=1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)/p+1 Cc1cccc(C)c1NC(=O)C[NH3+] chebi:357241 IXYVBZOSGGJWCW-UHFFFAOYSA-O MNXM7400 glycitin C22H22O10 0 446.4041 InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1ccc(O)cc1)c2=O chebi:80373 OZBAVEKZGSOMOJ-MIUGBVLSSA-N MNXM7401 Pre prot XY 0 NA bigg:pre_prot MNXM7402 N-Acetyl-alpha-D-galactosaminyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D- galactoside C20H34NO15R 0 NA seed:cpd03895 MNXM7404 (11Z)-eicosenoate C20H37O2 -1 309.5071 InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/p-1/b10-9- CCCCCCCC\C=C/CCCCCCCCCC([O-])=O chebi:32426 BITHHVVYSMSWAG-KTKRTIGZSA-M MNXM7405 Gq1balpha hs C88H143N6O54RCO NA bigg:gq1balpha_hs MNXM7406 Gt3 hs C63H104N4O36RCO NA bigg:gt3_hs MNXM7407 Guanine26-in-tRNA NA seed:cpd27200 MNXM7408 guattegaumerine C36H42N2O6 2 598.7274 InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30-/m1/s1 COc1cc2CC[NH+](C)[C@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O chebi:5568 FDABVSXGAMFQQH-LOYHVIPDSA-P MNXM7409 AI-1 (Vibrio harveyi) C8H13NO4 0 187.1931 InChI=1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/t5-,6+/m1/s1 [H][C@](C)(O)CC([O-])=[NH+][C@@]1([H])CCOC1=O seed:cpd22817 FIXDIFPJOFIIEC-RITPCOANSA-N MNXM7410 harmine C13H12N2O 0 212.2472 InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 COc1ccc2c(c1)[nH]c1c(C)nccc21 chebi:28121 BXNJHAXVSOCGBA-UHFFFAOYSA-N MNXM7411 Hspg C79H113N5O101S12X -13 NA bigg:hspg MNXM7412 Hyaluronan-glucuronate-terminal NA seed:cpd27263 MNXM7413 10-hydroxy-(11S,12S)-epoxy- (5Z,8Z,14Z)-eicosatrienoate C20H31O4 -1 335.4583 InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17?,18-,20-/m0/s1 CCCCC\C=C/C[C@@H]1O[C@H]1C(O)\C=C/C\C=C/CCCC([O-])=O chebi:78084 DWNBPRRXEVJMPO-RNGYDEEPSA-M MNXM7414 hepta-methyl dotriacontanoic acid (7 methyl branches) C39H77O2 -1 577 NA seed:cpd15960 MNXM7415 Hpdcacoa C38H64N7O17P3S -4 NA bigg:hpdcacoa NA MNXM7416 heptanoate C7H13O2 -1 129.1775 InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1 CCCCCCC([O-])=O chebi:32362 MNWFXJYAOYHMED-UHFFFAOYSA-M MNXM7418 heteroglycan chebi:16966 MNXM7419 hexa arabinofuranoside C30H50O25 0 810 NA seed:cpd15956 MNXM7420 hexa-methyl octacosanoate C34H67O2 -1 507 NA seed:cpd15957 MNXM7421 hexa-methyl triacontanoic acid (C30:0, plus 6 methyl branches) C36H71O2 -1 535 NA seed:cpd15958 MNXM7434 Holo-AsbD-Proteins NA seed:cpd27257 MNXM7436 Homoamino acid C3H6NO2R 0 [NH3+]C(C[*])C([O-])=O chebi:80997 MNXM7438 Ha pre1 C14H20NO11 -1 NA bigg:ha_pre1 NA MNXM7439 Hydroxychlorobactene C40H54O 0 550.8562 InChI=1S/C40H54O/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-30-40(9,10)41)17-11-12-18-32(2)20-15-24-35(5)26-29-39-37(7)28-27-36(6)38(39)8/h11-15,17-24,26-29,41H,16,25,30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,31-17+,32-18+,33-21+,34-23+,35-24+ C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C chebi:80169 RIDGLTKNIODKLC-YWCRMUQNSA-N MNXM7440 Hydroxychlorobactene glucoside C46H64O6 0 712.9968 InChI=1S/C46H64O6/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-29-40-38(7)28-27-37(6)39(40)8)19-13-21-34(3)22-14-23-35(4)25-16-30-46(9,10)52-45-44(50)43(49)42(48)41(31-47)51-45/h11-15,17-24,26-29,41-45,47-50H,16,25,30-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t41-,42-,43+,44-,45+/m1/s1 C\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C chebi:80172 GYOAOIUWKMSJGW-SAGFKILGSA-N MNXM7442 Hydroxyspheroidenone C41H60O3 0 600.9133 InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3/b13-12+,21-14+,22-15+,26-17+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCCC(C)(C)O chebi:80164 RUIGAJAIJJUKFM-PZWPVEARSA-N MNXM7444 indole-3-carbaldehyde C9H7NO 0 145.158 InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H [H]C(=O)c1c[nH]c2ccccc12 chebi:28238 OLNJUISKUQQNIM-UHFFFAOYSA-N MNXM7445 indol-3-ylmethylisothiocyanate C10H8N2S 0 188.249 InChI=1S/C10H8N2S/c13-7-11-5-8-6-12-10-4-2-1-3-9(8)10/h1-4,6,12H,5H2 S=C=NCc1c[nH]c2ccccc12 seed:cpd26651 IUGVJHWSHLFGAU-UHFFFAOYSA-N MNXM7447 inositol-phosphoryl-D-ceramide 0 NA seed:cpd16811 MNXM7448 inositol-phosphoryl-P-ceramide 0 NA seed:cpd16812 MNXM7449 intermediate-methylzymosterol-I C29H45O3 -1 441 NA seed:cpd15212 MNXM7450 Iso-C7:0 ACP C7H13OX NA seed:cpd17014 MNXM7451 isoamyl acetate C7H14O2 0 130.1849 InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3 CC(C)CCOC(C)=O chebi:31725 MLFHJEHSLIIPHL-UHFFFAOYSA-N MNXM7452 isopiperitenone C10H14O 0 150.2176 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3 CC(=C)C1CCC(C)=CC1=O chebi:50110 SEZLYIWMVRUIKT-UHFFFAOYSA-N MNXM7453 Isorenieratene C40H48 0 528.8091 InChI=1S/C40H48/c1-29(17-13-19-31(3)21-27-39-35(7)25-23-33(5)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-28-40-36(8)26-24-34(6)38(40)10/h11-28H,1-10H3/b12-11+,17-13+,18-14+,27-21+,28-22+,29-15+,30-16+,31-19+,32-20+ C\C(\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C chebi:80196 ZCIHMQAPACOQHT-YSEOPJLNSA-N MNXM7454 isovalerate C5H9O2 -1 101.1243 InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1 CC(C)CC([O-])=O chebi:48942 GWYFCOCPABKNJV-UHFFFAOYSA-M MNXM7455 Jadomycin A C24H21NO6 0 419.4266 InChI=1S/C24H21NO6/c1-4-11(3)19-24(30)31-23-13-8-10(2)9-15(27)16(13)18-20(25(19)23)22(29)17-12(21(18)28)6-5-7-14(17)26/h5-9,11,19,23,26-27H,4H2,1-3H3/t11-,19-,23-/m0/s1 [H][C@@]12OC(=O)[C@]([H])([C@@H](C)CC)N1C1=C(C(=O)c3cccc(O)c3C1=O)c1c(O)cc(C)cc21 chebi:81887 AVMSKCRHMKXYOO-JNVIWZAMSA-N MNXM7457 K-252c C20H14N3O 1 312.3441 InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)/p+1 OC1=[NH+]Cc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 seed:cpd23088 MEXUTNIFSHFQRG-UHFFFAOYSA-O MNXM7458 kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside] C42H45O23 -1 917.7934 InChI=1S/C42H46O23/c43-13-23-29(51)34(56)39(41(60-23)63-37-31(53)27-21(48)11-20(47)12-22(27)59-36(37)17-4-8-19(46)9-5-17)65-42-38(33(55)28(50)24(14-44)61-42)64-40-35(57)32(54)30(52)25(62-40)15-58-26(49)10-3-16-1-6-18(45)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2/p-1/b10-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m1/s1 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O chebi:31741 LFLDSGWMOQHQIG-WRICPQPISA-M MNXM7459 kaempferol-3-O-rhamnopyranoside C21H19O10 -1 431.3701 InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/p-1/t8-,15-,17+,18+,21+/m0/s1 [H][C@@]1(C)O[C@]([H])(Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)cc2)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd26558 SOSLMHZOJATCCP-MKMJNHTISA-M MNXM7462 keratan C28H44N2O32S4 -4 1048.905 InChI=1S/C28H48N2O32S4/c1-8(31)29-15-11(33)3-10(4-52-63(40,41)42)56-26(15)62-24-18(35)13(6-54-65(46,47)48)58-28(21(24)38)60-22-14(7-55-66(49,50)51)59-27(16(19(22)36)30-9(2)32)61-23-17(34)12(5-53-64(43,44)45)57-25(39)20(23)37/h10-28,33-39H,3-7H2,1-2H3,(H,29,31)(H,30,32)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/p-4/t10-,11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23-,24-,25+,26-,27-,28-/m0/s1 [H][C@]1(O)C[C@@]([H])(COS([O-])(=O)=O)O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O)[C@@]([H])(COS([O-])(=O)=O)O[C@@]([H])(O[C@@]3([H])[C@]([H])(O)[C@@]([H])([NH+]=C(C)[O-])[C@]([H])(O[C@]4([H])[C@@]([H])(O)[C@]([H])(O)O[C@]([H])(COS([O-])(=O)=O)[C@]4([H])O)O[C@]3([H])COS([O-])(=O)=O)[C@]2([H])O)[C@]1([H])[NH+]=C(C)[O-] chebi:29057 KXCLCNHUUKTANI-RBIYJLQWSA-J MNXM7463 Ksii core2 C81H129N6O67S3X -4 NA bigg:ksii_core2 MNXM7464 Ksii core4 C89H142N7O72S3X -4 NA bigg:ksii_core4 MNXM7466 keto mycolate (2 cyclopropanated rings) C86H167O3 -1 1247 NA seed:cpd15968 MNXM7468 Kinobscurinone C18H8O5 -2 304.2542 InChI=1S/C18H10O5/c1-7-5-9-12(11(20)6-7)14-15(17(9)22)18(23)13-8(16(14)21)3-2-4-10(13)19/h2-6,19-20H,1H3/p-2 Cc1cc([O-])c2c(c1)c(=O)c1c2c(=O)c2cccc([O-])c2c1=O chebi:31752 KESQQXMHWJFEFV-UHFFFAOYSA-L MNXM7469 2-methyl-L-tryptophan C12H14N2O2 0 218.2518 InChI=1S/C12H14N2O2/c1-7-9(6-10(13)12(15)16)8-4-2-3-5-11(8)14-7/h2-5,10,14H,6,13H2,1H3,(H,15,16)/t10-/m0/s1 Cc1[nH]c2ccccc2c1C[C@H]([NH3+])C([O-])=O chebi:85908 BXJSOEWOQDVGJW-JTQLQIEISA-N MNXM7473 L-alpha-Acetyl-N-normethadol C22H30NO2 1 340.4786 InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3/p+1/t17-,21-/m0/s1 CC[C@H](OC(C)=O)C(C[C@H](C)[NH2+]C)(c1ccccc1)c1ccccc1 chebi:80647 VWCUGCYZZGRKEE-UWJYYQICSA-O MNXM7475 L-cysteinyl-tRNA(Pro) RC3H6NOS chebi:49171 MNXM7476 beta-L-galactose 1-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6+/m0/s1 OC[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O chebi:75522 HXXFSFRBOHSIMQ-SXUWKVJYSA-L MNXM7477 GLUTAMYL-GLX-TRNAS NA seed:cpd27113 MNXM7478 L-glyceraldehyde C3H6O3 0 90.0779 InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1 [H]C(=O)[C@@H](O)CO chebi:27975 MNQZXJOMYWMBOU-GSVOUGTGSA-N MNXM7479 L-homophenylalanine C10H13NO2 0 179.2157 InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 [NH3+][C@@H](CCc1ccccc1)C([O-])=O chebi:43103 JTTHKOPSMAVJFE-VIFPVBQESA-N MNXM7480 L-leucyl-protein chebi:16661 MNXM7481 L-prolinylglycine C7H12N2O3 0 172.1818 InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1 [O-]C(=O)CNC(=O)[C@@H]1CCC[NH2+]1 chebi:61696 RNKSNIBMTUYWSH-YFKPBYRVSA-N MNXM7482 L-Prolyl-[pcp] C5H8NOSR 0 [*]SC(=O)[C@@H]1CCCN1 chebi:31756 MNXM7483 L-pyrrolysine C12H21N3O3 0 255.3134 InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1 C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H]([NH3+])C([O-])=O chebi:58499 ZFOMKMMPBOQKMC-KXUCPTDWSA-N MNXM7487 keto-L-tagatose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m0/s1 OC[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO chebi:134275 BJHIKXHVCXFQLS-LFRDXLMFSA-N MNXM7488 L-Tyrosyl-[pcp] C9H11NO2SR 1 [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)S[*] chebi:31758 MNXM7489 1-dehydro-L-sorbose C6H10O6 0 178.14 InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1 [H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO chebi:48657 DCNMIDLYWOTSGK-KVQBGUIXSA-N MNXM7491 Limonoate A-ring-lactone C26H31O9 -1 487.5195 InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15)12-33-18(28)10-17(25)34-22)5-7-23(3,19(29)13-6-8-32-11-13)26(24)20(35-26)21(30)31/h6,8,11,14-15,17,19-20,29H,5,7,9-10,12H2,1-4H3,(H,30,31)/p-1/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 [H][C@@]12CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]33O[C@@H]3C([O-])=O)[C@]11COC(=O)C[C@@H]1OC2(C)C chebi:80679 JQTDUZWQZNXSOU-MSGMIQHVSA-M MNXM7493 lipoprotein chebi:6495 MNXM7494 Lobelanine C22H26NO2 1 336.4468 InChI=1S/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/p+1/t19-,20+ [H][C@]1(CC(=O)c2ccccc2)CCC[C@@]([H])(CC(=O)c2ccccc2)[NH+]1C chebi:6508 IDEMKXUAULKYJV-BGYRXZFFSA-O MNXM7495 Lochnericine C21H25N2O3 1 353.4343 InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/p+1/t15?,17?,19-,20+,21-/m0/s1 [H][C@@]12[NH+]3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C1OC1C3)C(=O)OC chebi:6510 AUVZFRDLRJQTQF-HABJSQLJSA-O MNXM7496 Long-linear-glucans NA seed:cpd27427 MNXM7499 m(7)G(5')pppAm C27H36N10O23P4R(C5H7O6PR)n chebi:17851 MNXM7500 m(7)G(5')pppm(6)Am C28H42N10O23P4R(C5H8O6PR)n -4 chebi:17894 MNXM7501 m7G5-pppR-mRNAs NA seed:cpd28511 MNXM7502 Mal-EIIBC NA seed:cpd16156 MNXM7503 Mal-EIIBC-phosphate NA seed:cpd16157 MNXM7504 Malonate-Decarboxylases-Acetyl-Form NA seed:cpd27487 MNXM7505 Malonate-Decarboxylases-Malonyl-Form NA seed:cpd27488 MNXM7507 malonyldaidzin C24H21O12 -1 501.4169 InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/p-1/t17-,21-,22+,23-,24-/m1/s1 O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@@H]1O chebi:80371 MTXMHWSVSZKYBT-ASDZUOGYSA-M MNXM7508 malonylgenistin C24H20O13 -2 516.4089 InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/p-2/t16-,21-,22+,23-,24-/m1/s1 O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@@H]1O chebi:80372 FRAUJUKWSKMNJY-RSEYPYQYSA-L MNXM7510 Malvidin-3-(p-coumaroyl)-rutinoside-5-glucoside C44H50O23 0 946.854 InChI=1S/C44H50O23/c1-17-40(67-30(48)9-6-18-4-7-20(46)8-5-18)36(54)39(57)42(61-17)60-16-29-33(51)35(53)38(56)44(66-29)64-27-14-22-23(62-41(27)19-10-25(58-2)31(49)26(11-19)59-3)12-21(47)13-24(22)63-43-37(55)34(52)32(50)28(15-45)65-43/h4-14,17,28-29,32-40,42-45,50-57H,15-16H2,1-3H3,(H2-,46,47,48,49)/t17-,28+,29+,32+,33+,34-,35-,36-,37+,38+,39+,40-,42+,43+,44+/m0/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O chebi:80432 DGGWHUCHBQNSNH-OQRRKOMRSA-N MNXM7514 mannose capped hexa arabinofuranoside C48H80O40 0 1296 NA seed:cpd15978 MNXM7516 melanins 0 318.064 chebi:25179 MNXM7517 menaquinol-6 C41H58O2 0 582.898 InChI=1S/C41H58O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28,42-43H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O chebi:84536 ZVENTDGZQVBWNA-RCIYGOBDSA-N MNXM7519 methenyl-tetrahydrosarcinapterin C36H47N7O19P -3 912 InChI=1S/C36H50N7O19P/c1-15-26-16(2)42(14-43(26)27-31(38-15)40-36(37)41-33(27)54)18-5-3-17(4-6-18)11-20(44)28(50)21(45)12-59-35-30(52)29(51)23(61-35)13-60-63(57,58)62-22(8-10-25(48)49)32(53)39-19(34(55)56)7-9-24(46)47/h3-6,14-16,19-23,26,28-30,35,44-45,50-52H,7-13H2,1-2H3,(H8-,37,38,39,40,41,46,47,48,49,53,54,55,56,57,58)/t15-,16?,19-,20-,21+,22-,23+,26+,28-,29+,30+,35-/m0/s1/CRV:43+1,57-1 NA seed:cpd15891 NA MNXM7521 methoxy mycolate (1 cyclopropanated ring) C84H165O4 -1 1237 NA seed:cpd15990 MNXM7522 methoxy mycolate (2 cyclopropanated rings) C84H163O3 -1 1219 NA seed:cpd15991 MNXM7523 3,4-dihydrospheroidene C41H62O 0 570.9304 InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:45707 IUUXWKRRZDDNQG-JLKFYMEISA-N MNXM7524 methyl arachidic acid C21H41O2 -1 325 NA seed:cpd15970 MNXM7525 methyl behenic acid C23H45O2 -1 353 NA seed:cpd15971 MNXM7526 methyl hydroxy keto meroacid ACP (1 cyclopropane ring) C70H135N2O9PRS -1 NA seed:cpd15979 MNXM7527 methyl hydroxy methoxy meroacid ACP C68H131N2O9PRS -1 NA seed:cpd15987 MNXM7529 methyl-3-hydroxyl diphosphate C5H11O8P2 -3 261 NA seed:cpd15890 MNXM7530 Methylated-MtsB-Proteins NA seed:cpd27514 MNXM7532 MONO-BETA-D-GALACTOSYLACYLGLYCEROL NA seed:cpd27456 MNXM7534 monofluorobenzene C6H5F 0 96.1023 InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H Fc1ccccc1 chebi:5115 PYLWMHQQBFSUBP-UHFFFAOYSA-N MNXM7535 Monoglucosyl-1,2 dianteisoheptadecanoylglycerol C43H82O10 0 758 NA seed:cpd15741 MNXM7536 Monoglucosyl-1,2 dianteisopentadecanoylglycerol C39H74O10 0 702 NA seed:cpd15744 MNXM7537 Monoglucosyl-1,2 diisoheptadecanoylglycerol C43H82O10 0 758 NA seed:cpd15740 MNXM7538 Monoglucosyl-1,2 diisohexadecanoylglycerol C41H78O10 0 730 NA seed:cpd15745 MNXM7539 Monoglucosyl-1,2 diisopentadecanoylglycerol C39H74O10 0 702 NA seed:cpd15743 MNXM7540 Monoglucosyl-1,2 diisotetradecanoylglycerol C37H70O10 0 674 NA seed:cpd15742 MNXM7541 Monoglucosyl-1,2 dimyristoylglycerol C37H70O10 0 674 NA seed:cpd15738 MNXM7542 Monoglucosyl-1,2 dipalmitoylglycerol C41H78O10 0 730 NA seed:cpd15737 MNXM7543 Monoglucosyl-1,2 distearoylglycerol C45H86O10 0 786 NA seed:cpd15739 MNXM7544 monomethylated 7,8-dihydromethanoterin C29H38N6O16P -3 757 NA seed:cpd15896 MNXM7546 MtsB-Proteins NA seed:cpd27539 MNXM7547 mycophenolate C17H19O6 -1 319.3297 InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/p-1/b9-4+ COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC([O-])=O chebi:62932 HPNSFSBZBAHARI-RUDMXATFSA-M MNXM7548 myrtenal C10H14O 0 150.2176 InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3 CC1(C)C2CC1C(C=O)=CC2 chebi:25458 KMRMUZKLFIEVAO-UHFFFAOYSA-N MNXM7549 myrtenol C10H16O 0 152.2334 InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3 CC1(C)C2CC1C(CO)=CC2 chebi:25460 RXBQNMWIQKOSCS-UHFFFAOYSA-N MNXM7552 N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine C34H52N7O24P2 -3 1004.7583 InChI=1S/C34H55N7O24P2/c1-14(28(50)39-18(7-8-22(45)46)30(52)36-10-5-4-6-17(35)32(53)54)37-29(51)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,52)(H,37,51)(H,38,43)(H,39,50)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/p-3/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1 C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C(=O)NCCCC[C@@H]([NH3+])C([O-])=O chebi:48740 NJBCXPZQHYEFSH-DDZDIQEBSA-K MNXM7553 N-(4-aminobenzoyl)-L-glutamate C12H12N2O5 -2 264.2352 InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/p-2/t9-/m0/s1 Nc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O chebi:60903 GADGMZDHLQLZRI-VIFPVBQESA-L MNXM7554 N-acetyl-beta-D-galactosaminyl group C8H14NO5R 0 CC(=O)N[C@H]1[C@H](-*)O[C@H](CO)[C@H](O)[C@@H]1O chebi:17806 MNXM7555 N-acetyl-beta-D-galactosaminyl-(1->4)-beta-N-acetylneuraminyl-(2->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl-(11)-ceramide C50H85N3O26R -1 [H][C@]1(O[C@@](C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:57646 MNXM7557 N-acetyl-beta-D-glucosamine 6-phosphate C8H14NO9P -2 299.1729 InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8-/m1/s1 CC(=O)N[C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O chebi:58826 BRGMHAYQAZFZDJ-FMDGEEDCSA-L MNXM7558 N-acetyl-D-galactosaminide C8H14NO6R 0 CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[*] chebi:28761 MNXM7559 N-Acetyl-D-galactosaminyl-polypeptide NA seed:cpd12535 MNXM7560 N-Acetyl-D-glucosaminyl archaetidylinositol C57H111NO16P -1 1096 NA seed:cpd15835 MNXM7565 N-acetyl-O-acetylneuraminic acid chebi:21569 MNXM7567 N(2)-acetyl-L-2,4-diaminobutanoate C6H12N2O3 0 160.1711 InChI=1S/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 CC(=O)N[C@@H](CC[NH3+])C([O-])=O chebi:77587 SUUKRBBXVBJLSS-YFKPBYRVSA-N MNXM7568 n-d-glucosylarylamine C12H17NO5 0 255.2671 InChI=1S/C12H17NO5/c14-6-8-9(15)10(16)11(17)12(18-8)13-7-4-2-1-3-5-7/h1-5,8-17H,6H2/t8-,9-,10+,11-,12-/m1/s1 [H][C@]1(CO)O[C@@]([H])(Nc2ccccc2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O chebi:21489 LKZGXPMJCWRGTC-RMPHRYRLSA-N MNXM7569 N-Demethylnarwedine C16H18NO3 1 272.3185 InChI=1S/C16H17NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,13,17H,6-9H2,1H3/p+1/t13-,16-/m0/s1 [H][C@]12CC(=O)C=C[C@]11CC[NH2+]Cc3ccc(OC)c(O2)c13 chebi:80668 YDTYNIAJZIKMST-BBRMVZONSA-O MNXM7570 N-Formyldemecolcine C22H25NO6 0 399.437 InChI=1S/C22H25NO6/c1-23(12-24)16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-12,16H,6,8H2,1-5H3/t16-/m0/s1 COc1cc2CC[C@H](N(C)C=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC chebi:80675 HTWMEJLBEVTMMZ-INIZCTEOSA-N MNXM7572 N-hydroxynaphthalen-1-amine C10H9NO 0 159.1846 InChI=1S/C10H9NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H ONc1cccc2ccccc12 chebi:34871 CWFINLADSFPMHF-UHFFFAOYSA-N MNXM7573 N-Methylpelletierine C9H18NO 1 156.2448 InChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3/p+1 C[NH+]1CCCCC1CC(C)=O chebi:7321 TYHJMEIBGDDCPA-UHFFFAOYSA-O MNXM7574 N-phenylacetamide C8H9NO 0 135.1632 InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) CC(=O)Nc1ccccc1 chebi:28884 FZERHIULMFGESH-UHFFFAOYSA-N MNXM7575 N-Substituted aminoacyl-tRNA chebi:16956 MNXM7576 N(alpha)-acetyl-L-methionine C7H12NO3S -1 190.241 InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1 CSCC[C@H](NC(C)=O)C([O-])=O chebi:71670 XUYPXLNMDZIRQH-LURJTMIESA-M MNXM7577 N1-(5-Phospho-alpha-D-ribosyl)-5-hydroxybenzimidazole C12H13N2O8P -2 344 NA seed:cpd15826 MNXM7578 N1-(alpha-D-ribosyl)-5-hydroxybenzimidazole C12H14N2O5 0 266 NA seed:cpd15903 MNXM7579 N(3)-acetylgentamycin C C21H43N5O8R2 4 [H][C@]1(CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H](C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)NC(C)=O)O1)[C@@H]([*])[NH2+][*] chebi:75617 MNXM7580 N5,N10-methylene-5,6,7,8-tetrahydromethanopterin C36H48N7O19P -4 913 NA seed:cpd15894 MNXM7581 N(5)-acyl-L-ornithine ester C6H11N2O3R2 1 [NH3+][C@@H](CCCNC([*])=O)C(=O)O[*] chebi:83412 MNXM7583 naphthalene-2,3-diol C10H8O2 0 160.1693 InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H Oc1cc2ccccc2cc1O chebi:38135 JRNGUTKWMSBIBF-UHFFFAOYSA-N MNXM7584 Naphthyl-2-hydroxymethyl-succinyl CoA C36H43N7O20P3S -5 1018.751 InChI=1S/C36H48N7O20P3S/c1-36(2,30(49)33(50)39-10-9-24(44)38-11-12-67-35(51)22(14-25(45)46)27(47)21-8-7-19-5-3-4-6-20(19)13-21)16-60-66(57,58)63-65(55,56)59-15-23-29(62-64(52,53)54)28(48)34(61-23)43-18-42-26-31(37)40-17-41-32(26)43/h3-8,13,17-18,22-23,27-30,34,47-49H,9-12,14-16H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/p-5/t22?,23-,27?,28-,29-,30?,34-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC([O-])=O)C(O)c1ccc2ccccc2c1 chebi:34882 RMOYWSYICKVNGV-JRBQSZAISA-I MNXM7585 Naphthyl-2-methyl-succinyl-CoA C36H43N7O19P3S -5 1002.751 InChI=1S/C36H48N7O19P3S/c1-36(2,30(48)33(49)39-10-9-25(44)38-11-12-66-35(50)23(15-26(45)46)14-20-7-8-21-5-3-4-6-22(21)13-20)17-59-65(56,57)62-64(54,55)58-16-24-29(61-63(51,52)53)28(47)34(60-24)43-19-42-27-31(37)40-18-41-32(27)43/h3-8,13,18-19,23-24,28-30,34,47-48H,9-12,14-17H2,1-2H3,(H,38,44)(H,39,49)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/p-5/t23?,24-,28-,29-,30?,34-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC([O-])=O)Cc1ccc2ccccc2c1 chebi:34884 BLFNYMNSRZKVBB-OUXQTKLWSA-I MNXM7586 Naphthyl-2-methylene-succinyl-CoA C36H41N7O19P3S -5 1000.735 InChI=1S/C36H46N7O19P3S/c1-36(2,30(48)33(49)39-10-9-25(44)38-11-12-66-35(50)23(15-26(45)46)14-20-7-8-21-5-3-4-6-22(21)13-20)17-59-65(56,57)62-64(54,55)58-16-24-29(61-63(51,52)53)28(47)34(60-24)43-19-42-27-31(37)40-18-41-32(27)43/h3-8,13-14,18-19,24,28-30,34,47-48H,9-12,15-17H2,1-2H3,(H,38,44)(H,39,49)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/p-5/b23-14+/t24-,28-,29-,30?,34-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(\CC([O-])=O)=C\c1ccc2ccccc2c1 chebi:34885 GZNYDKAZGJZRED-QEVJJUAOSA-I MNXM7587 Naphthyl-2-oxomethyl-succinyl-CoA C36H41N7O20P3S -5 1016.735 InChI=1S/C36H46N7O20P3S/c1-36(2,30(49)33(50)39-10-9-24(44)38-11-12-67-35(51)22(14-25(45)46)27(47)21-8-7-19-5-3-4-6-20(19)13-21)16-60-66(57,58)63-65(55,56)59-15-23-29(62-64(52,53)54)28(48)34(61-23)43-18-42-26-31(37)40-17-41-32(26)43/h3-8,13,17-18,22-23,28-30,34,48-49H,9-12,14-16H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/p-5/t22?,23-,28-,29-,30?,34-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC([O-])=O)C(=O)c1ccc2ccccc2c1 chebi:34886 GXAPHCAQTPKOBU-NWIMEVMBSA-I MNXM7588 narbonolide C20H32O5 0 352.4651 InChI=1S/C20H32O5/c1-7-17-11(2)8-9-16(21)12(3)10-13(4)18(22)14(5)19(23)15(6)20(24)25-17/h8-9,11-15,17-18,22H,7,10H2,1-6H3/b9-8+/t11-,12-,13+,14-,15-,17-,18+/m1/s1 CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C chebi:29650 YFFOFFWSBYZSOI-HQWJGCFGSA-N MNXM7589 naringin chalcone C27H31O14 -1 579.5272 InChI=1S/C27H32O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-9,11,18,20-29,31-37H,10H2,1H3/p-1/b7-4+/t11-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c(C(=O)\C=C\c3ccc(O)cc3)c([O-])c2)[C@H](O)[C@H](O)[C@H]1O chebi:80492 IXVXIWLKOMVSFY-GOZPEMRWSA-M MNXM7590 NDP-N-methyl-L-glucosamine C12H23NO14P2R -1 C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O chebi:7429 MNXM7591 neohesperidin C28H34O15 0 610.5606 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1 chebi:59016 ARGKVCXINMKCAZ-UZRWAPQLSA-N MNXM7592 nitrosobenzene C6H5NO 0 107.11 InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H O=Nc1ccccc1 chebi:27986 NLRKCXQQSUWLCH-UHFFFAOYSA-N MNXM7593 reduced beta-nicotinamide D-ribonucleotide C11H15N2O8P -2 334.2203 InChI=1S/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/p-2/t7-,8-,9-,11-/m1/s1 NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:90832 XQHMUSRSLNRVGA-TURQNECASA-L MNXM7594 18-Carbamoyl-3,5,7,9,11,13,15,17-octaoxo-octadecanoyl-[acp] C19H20NO10SR 0 NC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] chebi:31060 MNXM7595 norbelladine C15H18NO3 1 260.3078 InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2/p+1 Oc1ccc(CC[NH2+]Cc2ccc(O)c(O)c2)cc1 chebi:134001 YJYUDTAJVLORNV-UHFFFAOYSA-O MNXM7596 Norgalanthamine C16H20NO3 1 274.3344 InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/p+1/t11-,13-,16-/m0/s1 [H][C@]12C[C@@H](O)C=C[C@]11CC[NH2+]Cc3ccc(OC)c(O2)c13 chebi:31919 AIXQQSTVOSFSMO-RBOXIYTFSA-O MNXM7597 Novclobiocin 104 C29H31ClNO10 -1 589.011 InChI=1S/C29H32ClNO10/c1-13(2)6-7-14-12-15(8-10-17(14)32)26(36)31-20-21(33)16-9-11-18(19(30)24(16)40-27(20)37)39-28-23(35)22(34)25(38-5)29(3,4)41-28/h6,8-12,22-23,25,28,32-35H,7H2,1-5H3,(H,31,36)/p-1/t22-,23+,25+,28+/m0/s1 CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C chebi:31921 FLWNVTUDIWPFJL-ZJTSJXPUSA-M MNXM7598 Novclobiocin 105 C28H29ClNO10 -1 574.984 InChI=1S/C28H30ClNO10/c1-12(2)5-6-13-11-14(7-9-16(13)31)25(36)30-19-20(32)15-8-10-17(18(29)23(15)39-26(19)37)38-27-22(34)21(33)24(35)28(3,4)40-27/h5,7-11,21-22,24,27,31-35H,6H2,1-4H3,(H,30,36)/p-1/t21-,22+,24+,27+/m0/s1 CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(Cl)c2oc1=O chebi:31922 PVBGAGFRLSUWAK-CXTNQITHSA-M MNXM7599 novobiocic acid C22H20NO6 -1 394.3978 InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)/p-1 CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O)c(C)c2oc1=O chebi:73953 NMCFFEJWADWZTI-UHFFFAOYSA-M MNXM7602 O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine C17H30N2O13 0 470.4257 InChI=1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16-,17-/m0/s1 CC(=O)N[C@H]1[C@@H](OC[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chebi:62465 XDMCWZFLLGVIID-ULCOMTOUSA-N MNXM7603 O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine zwitterion C17H30N2O13 0 470.4257 InChI=1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16+,17?/m0/s1 CC(=O)N[C@H]1[C@H](OC[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chebi:57974 XDMCWZFLLGVIID-SXPRBRBTSA-N MNXM7605 O-D-alanyl-poly(ribitol phosphate) chebi:16644 MNXM7606 O-D-Mannosylprotein C10H16N2O8R2 0 NA seed:cpd12205 MNXM7607 Octodecanoyl-ACP C29H55N2O8PRS -1 NA seed:cpd11573 MNXM7608 4-[2-(5-Carboxy-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene]-2-hydroxy-2-pentenedioate C15H9O10 -3 349.2276 InChI=1S/C15H12O10/c1-25-11-5-6(13(19)20)2-8(12(11)18)9(16)3-7(14(21)22)4-10(17)15(23)24/h2-5,17-18H,1H3,(H,19,20)(H,21,22)(H,23,24)/p-3/b7-3+,10-4+ COc1cc(cc(C(=O)\C=C(/C=C(/O)C([O-])=O)\C([O-])=O)c1O)C([O-])=O chebi:81695 VZGTUGLDTXOTPI-DROBUMMNSA-K MNXM7609 oligosaccharide containing 6-methyl-D-glucose units chebi:16041 MNXM7610 olivetolate C12H15O4 -1 223.2456 InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)/p-1 CCCCCc1cc(O)cc(O)c1C([O-])=O chebi:66950 SXFKFRRXJUJGSS-UHFFFAOYSA-M MNXM7611 oroxylin A C16H11O5 -1 283.2561 InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3/p-1 COc1c([O-])cc2oc(cc(=O)c2c1O)-c1ccccc1 chebi:77939 LKOJGSWUMISDOF-UHFFFAOYSA-M MNXM7612 oroxylin A 7-O-beta-D-glucuronate C22H19O11 -1 459.3802 InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/p-1/t16-,17-,18+,20-,22+/m0/s1 COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc2oc(cc(=O)c2c1O)-c1ccccc1 chebi:61674 QXIPXNZUEQYPLZ-QSUZLTIMSA-M MNXM7613 Oxidized reactive black 5 chebi:80232 MNXM7614 Oxidized-NrdH-Proteins R 0 NA seed:cpd27745 MNXM7615 1-(4-Hydroxyphenyl)-1-decene-3,5-dione C16H20O3 0 260.3282 InChI=1S/C16H20O3/c1-2-3-4-5-15(18)12-16(19)11-8-13-6-9-14(17)10-7-13/h6-12,17-18H,2-5H2,1H3/b11-8+,15-12- CCCCC\C(O)=C\C(=O)\C=C\c1ccc(O)cc1 chebi:81309 BWAVVEBSGHWPHL-QUHNVXOFSA-N MNXM7616 p-Hydroxybenzyldesulphoglucosinolate C14H19NO7S 0 345.368 InChI=1S/C14H19NO7S/c16-6-9-11(18)12(19)13(20)14(22-9)23-10(15-21)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-21H,5-6H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1 OC[C@H]1O[C@@H](S\C(Cc2ccc(O)cc2)=N/O)[C@H](O)[C@@H](O)[C@@H]1O chebi:80982 SOUNOQPUSGGIJJ-RFEZBLSLSA-N MNXM7617 p-Hydroxyphenylacetothiohydroximate C8H8NO2S -1 182.22 InChI=1S/C8H9NO2S/c10-7-3-1-6(2-4-7)5-8(12)9-11/h1-4,10-11H,5H2,(H,9,12)/p-1 O\N=C(/[S-])Cc1ccc(O)cc1 chebi:80981 LPISVKQODWVLPO-UHFFFAOYSA-M MNXM7618 (4-nitrophenyl)acetic acid C8H6NO4 -1 180.1381 InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)/p-1 [O-]C(=O)Cc1ccc(cc1)[N+]([O-])=O chebi:40443 YBADLXQNJCMBKR-UHFFFAOYSA-M MNXM7620 Palustradienal C20H30O 0 286.4516 InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-14,18H,5-11H2,1-4H3/t18-,19-,20+/m0/s1 [H][C@@]12CCC3=C(CCC(=C3)C(C)C)[C@@]1(C)CCC[C@@]2(C)C=O chebi:81595 MDWQSNIQXHNTCK-SLFFLAALSA-N MNXM7621 Palustradienol C20H32O 0 288.4675 InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,14,18,21H,5-11,13H2,1-4H3/t18-,19-,20+/m0/s1 [H][C@@]12CCC3=C(CCC(=C3)C(C)C)[C@@]1(C)CCC[C@@]2(C)CO chebi:81594 PMRGRURZTGRVDP-SLFFLAALSA-N MNXM7622 pantothenol C9H19NO4 0 205.2515 InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 CC(C)(CO)[C@@H](O)C(=O)NCCCO chebi:27373 SNPLKNRPJHDVJA-ZETCQYMHSA-N MNXM7624 1-O-hexadecyl-2-acetyl-sn-glycero-3-phosphocholine C26H54NO7P 0 523.6832 InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1 CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O chebi:44811 HVAUUPRFYPCOCA-AREMUKBSSA-N MNXM7625 Peganine C11H13N2O 1 189.2332 InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/p+1/t10-/m1/s1 O[C@@H]1CCN2Cc3ccccc3[NH+]=C12 chebi:7949 YIICVSCAKJMMDJ-SNVBAGLBSA-O MNXM7626 penta-methyl octacosanoate C33H65O2 -1 493 NA seed:cpd16021 MNXM7627 Ptdcacoa C36H60N7O17P3S -4 NA bigg:ptdcacoa NA MNXM7630 Peptidoglycan polymer (n subunits) C80H125N16O42R -4 NA seed:cpd15665 MNXM7631 peptidoglycan subunit (for Mycobacterium tuberculosis) C39H63N8O19 -1 947 NA seed:cpd16008 MNXM7632 peptidyl amide chebi:15722 MNXM7635 Persulfurated-L-cysteine-desulfurases SR NA seed:cpd27847 MNXM7636 Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside C43H48O23 0 932.8274 InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 COc1cc(cc(O)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O chebi:80431 BXEZTCOKOLHMKY-PJUZUSDESA-N MNXM7638 phenol palmitic acid C23H37O3 -1 361 NA seed:cpd16013 MNXM7640 phenolic phthiocerol precursor C35H59O6 -1 575 NA seed:cpd16028 MNXM7641 phenolic phthiocerol precursor bound ACP C46H79N2O12PRS -1 NA seed:cpd16029 MNXM7642 phenolic phthiodiolone C34H60O4 0 532 NA seed:cpd16023 MNXM7643 phenolphtiocerol C35H64O4 0 548 NA seed:cpd16024 MNXM7644 PMSA C7H8OS 0 140.203 InChI=1S/C7H8OS/c8-9-6-7-4-2-1-3-5-7/h1-5,8H,6H2 OSCc1ccccc1 seed:cpd23448 PWRKXLBZLTYQGN-UHFFFAOYSA-N MNXM7646 PhosphatidicacidHpspecific NA seed:cpd16113 MNXM7647 phosphatidyl 1D myo inositol (C16:0, C19:0) C44H84O13P -1 851 NA seed:cpd16030 MNXM7648 PhosphatidylethanolamineHpspecific NA seed:cpd16115 MNXM7649 Phosphatidylglycerol (hexadecanoyl, methylstearoyl) C41H80O10P -1 763 NA seed:cpd16009 MNXM7650 a phosphatidylglycerol phosphate C8H11O13P2R2 -3 OC(COP([O-])([O-])=O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O chebi:60522 MNXM7651 PhosphatidylglycerolHpspecific NA seed:cpd16084 MNXM7655 phosphatidylinositol mannoside penta-mannose (tuberculosis) C74H134O38P -1 1661 NA seed:cpd15924 MNXM7656 phosphatidylinositol mannoside tetra-mannose (tuberculosis) C68H124O33P -1 1499 NA seed:cpd15923 MNXM7657 phosphatidylinositol mannoside tri-mannose (tuberculosis) C62H114O28P -1 1337 NA seed:cpd15922 MNXM7658 Pail35p hs C9H14O15P3RCO2R2CO2 NA bigg:pail35p_hs MNXM7659 Phosphatidylserine (didodecanoyl, n-C12:0) C30H57N1O10P1 -1 NA bigg:ps120 NA MNXM7660 Phosphatidylserine (dihexadec-9-enoyl, n-C16:1) C38H69N1O10P1 -1 NA bigg:ps161 NA MNXM7662 Phosphatidylserine (dioctadec-11-enoyl, n-C18:1) C42H77N1O10P1 -1 NA bigg:ps181 NA MNXM7664 Phosphatidylserine (ditetradec-7-enoyl, n-C14:1) C34H61N1O10P1 -1 NA bigg:ps141 NA MNXM7665 Phosphatidylserine (ditetradecanoyl, n-C14:0) C34H65N1O10P1 -1 NA bigg:ps140 NA MNXM7667 PhosphatidylserineHpspecific NA seed:cpd16110 MNXM7670 7-O-[2-aminoethoxy(hydroxy)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid A C112H202N3O42P3 -6 2355.7218 InChI=1S/C112H208N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80,113H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/p-6/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1 [H][C@@]1(O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1OP([O-])([O-])=O)C([O-])=O)[C@H](O)CO chebi:60085 GSHAAWZSAOJXLM-RQBQWGHISA-H MNXM7671 Formylphosphonate CHO4P -2 107.9911 InChI=1S/CH3O4P/c2-1-6(3,4)5/h1H,(H2,3,4,5)/p-2 [O-]P([O-])(=O)C=O chebi:81399 DEBRGDVXKPMWQZ-UHFFFAOYSA-L MNXM7672 Phthalate 3,4-cis-dihydrodiol C8H6O6 -2 198.1307 InChI=1S/C8H8O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,4,6,9-10H,(H,11,12)(H,13,14)/p-2/t4-,6-/m0/s1 O[C@H]1C=CC(C([O-])=O)=C([C@H]1O)C([O-])=O chebi:81665 SBNAJYFFJXNDIG-NJGYIYPDSA-L MNXM7674 phthiocerol dimycocerosate A (Mtb) C96H190O5 0 1422 NA seed:cpd16007 MNXM7676 phthiodolone C31H62O3 0 482 NA seed:cpd16018 MNXM7677 pinene C10H16 chebi:17187 MNXM7678 a plastoquinol C8H10O2(C5H8)n 0 chebi:62192 MNXM7679 Platydesmine C15H17NO3 0 259.3004 InChI=1S/C15H17NO3/c1-15(2,17)12-8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)19-12/h4-7,12,17H,8H2,1-3H3/t12-/m1/s1 COc1c2C[C@@H](Oc2nc2ccccc12)C(C)(C)O chebi:80682 OYGWMFMSZPRSPD-GFCCVEGCSA-N MNXM7687 Poly[(R)-3-hydroxybutanoate]x (C4H6O2)x chebi:8298 MNXM7688 polyprenyl phosphate chebi:16460 MNXM7690 Porphyropsin C20H26R 0 C/C(/C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C)=C\C=[*] chebi:8338 MNXM7692 Prekinamycin C18H10N2O4 0 318.283 InChI=1S/C18H10N2O4/c1-7-5-9-12(11(22)6-7)14-15(16(9)20-19)18(24)13-8(17(14)23)3-2-4-10(13)21/h2-6,21-22H,1H3 Cc1cc(O)c2c3c(C(=O)c4c(O)cccc4C3=O)[c-]([N+]#N)c2c1 chebi:32045 ZVCNREZZUJIBAG-UHFFFAOYSA-N MNXM7694 premithramycin A3' C40H49O18 -1 817.8068 InChI=1S/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-48,51H,9,11-13H2,1-6H3/p-1/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1 [H][C@@]12Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]1(O[C@H]1C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O1)C(=O)C(C(C)=O)=C([O-])[C@H]2OC chebi:32049 HEXWXHDQRMEJNB-QGYAIUEGSA-M MNXM7696 Prenol-45n teichoic acid C206H386N2O242P47 -47 8215 NA seed:cpd15661 MNXM7697 Pd3 C27H44O 0 NA bigg:pd3 NA MNXM7698 Prist C19H37O2 -1 NA bigg:prist NA MNXM7699 Pristcoa C40H68N7O17P3S -4 NA bigg:pristcoa NA MNXM7700 procollagen trans-4-hydroxy-L-proline C6H8N2O3R2 0 O[C@@H]1C[C@H](N(C1)C(*)=O)C(=O)N* chebi:17341 MNXM7702 prostaglandin A2 C20H29O4 -1 333.4424 InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t16-,17-,18+/m0/s1 CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC([O-])=O chebi:133370 MYHXHCUNDDAEOZ-FOSBLDSVSA-M MNXM7703 prostaglandin C2 C20H29O4 -1 333.4424 InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t17-,18+/m0/s1 CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1C\C=C/CCCC([O-])=O chebi:133392 CMBOTAQMTNMTBD-KLASNZEFSA-M MNXM7704 prostaglandin J2 C20H29O4 -1 333.4424 InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/b7-4-,14-13+/t16-,17-,18+/m0/s1 CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O chebi:133396 UQOQENZZLBSFKO-POPPZSFYSA-M MNXM7711 a [protein]-L-asparagine C4H6N2O2R2 0 NC(=O)CC(N*)C(*)=O metacyc:Protein-L-Asparagine MNXM7712 PROTEIN-LIPOYLLYSINE NA seed:cpd27820 MNXM7713 Protein tyrosine C10H10N2O3R2 0 NA seed:cpd11704 MNXM7715 Protorifamycin I C35H44NO10 -1 638.7251 InChI=1S/C35H45NO10/c1-15-9-8-10-16(2)35(46)36-24-13-25(38)26-23(34(24)45)12-18(4)30(41)27(26)29(40)17(3)11-22(14-37)33(44)21(7)32(43)20(6)31(42)19(5)28(15)39/h8-13,15,19-22,28,31-33,37,39,41-44H,14H2,1-7H3,(H,36,46)/p-1/b9-8+,16-10-,17-11+/t15-,19+,20+,21-,22+,28-,31+,32-,33+/m0/s1 C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O chebi:32068 DWSNNJANRGBGNU-SMGNAMCTSA-M MNXM7716 pseudoephedrine(1+) C10H16NO 1 166.2396 InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m0/s1 C[NH2+][C@@H](C)[C@@H](O)c1ccccc1 chebi:132296 KWGRBVOPPLSCSI-WCBMZHEXSA-O MNXM7717 psilocin C12H17N2O 1 205.2756 InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3/p+1 C[NH+](C)CCc1c[nH]c2cccc(O)c12 chebi:8613 SPCIYGNTAMCTRO-UHFFFAOYSA-O MNXM7718 psychosine sulfate C24H47NO10S 0 541.696 InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O chebi:58170 UIEYIJKBVSNMMH-PIIMIWFASA-N MNXM7720 Pumiloside C26H28N2O9 0 512.5085 InChI=1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)/t11-,13+,17+,18-,21-,22+,23-,25+,26+/m1/s1 [H][C@@]12C[C@]3([H])C(=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]3([H])C=C)C(=O)N1Cc1c2[nH]c2ccccc2c1=O chebi:80683 ODQBQUXGRYBRTP-FWMZWJSFSA-N MNXM7722 pyridine N-oxide C5H5NO 0 95.0993 InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H [O-][n+]1ccccc1 chebi:29136 ILVXOBCQQYKLDS-UHFFFAOYSA-N MNXM7723 pyrimidin-2-ol C4H4N2O 0 96.0874 InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7) Oc1ncccn1 chebi:53577 VTGOHKSTWXHQJK-UHFFFAOYSA-N MNXM7724 Pyrrole-2-carbonyl-[pcp] C5H4NOSR 0 [*]SC(=O)c1ccc[nH]1 kegg:C12483 MNXM7725 quercetin 3, 4', 7-trisulfate C15H6O16S3 -4 538.396 InChI=1S/C15H10O16S3/c16-8-3-6(1-2-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4 Oc1cc(ccc1OS([O-])(=O)=O)-c1oc2cc(OS([O-])(=O)=O)cc([O-])c2c(=O)c1OS([O-])(=O)=O metacyc:CPD-10893 OHGDJKUWKHBWFH-UHFFFAOYSA-J MNXM7728 quinolin-5-ol C9H7NO 0 145.158 InChI=1S/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H Oc1cccc2ncccc12 chebi:48993 GYESAYHWISMZOK-UHFFFAOYSA-N MNXM7729 quinolin-6-ol C9H7NO 0 145.158 InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H Oc1ccc2ncccc2c1 chebi:48994 OVYWMEWYEJLIER-UHFFFAOYSA-N MNXM7730 quinolin-7-ol C9H7NO 0 145.158 InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H Oc1ccc2cccnc2c1 chebi:48980 XCRPPAPDRUBKRJ-UHFFFAOYSA-N MNXM7731 quinolin-8-ol C9H7NO 0 145.158 InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H Oc1cccc2cccnc12 chebi:48981 MCJGNVYPOGVAJF-UHFFFAOYSA-N MNXM7732 R-3-hydroxybehenoyl-ACPs NA seed:cpd28026 MNXM7733 HMA C25H47N2O9PRS -1 NA seed:cpd11484 MNXM7734 R-S-Alanylglycine C5H9N2O3SR 0 [NH3+][C@@H](CS[*])C(=O)NCC([O-])=O chebi:8744 MNXM7735 Reduced-NrdH-Proteins R -2 NA seed:cpd28071 MNXM7739 Retronecine C8H14NO2 1 156.2017 InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/p+1/t7-,8-/m1/s1 [H][C@@]12[C@H](O)CC[NH+]1CC=C2CO chebi:8821 HJSJELVDQOXCHO-HTQZYQBOSA-O MNXM7741 rhamnose phenol phthiocerol dimycocerosate (Mtb) C105H198O10 0 1618 NA seed:cpd16032 MNXM7742 rhamnose rhamnose phenol phthiocerol dimycocerosate (Mtb) C111H208O14 0 1764 NA seed:cpd16033 MNXM7743 rhodomycin D C28H32NO11 1 558.5532 InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/p+1/t10-,12-,14-,15-,21-,22+,28+/m0/s1 CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC chebi:77073 CADJZGPRUYOSGU-QWWLYEKJSA-O MNXM7744 Rhodopinal C40H56O2 0 568.8714 InChI=1S/C40H56O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,32,42H,12,17,20,28,31H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,34-19+,35-22+,36-23+,37-27+,38-26+,39-29+ CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=O)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O chebi:80411 GOJQFVQXKNNAAY-XQHLYSSHSA-N MNXM7745 riboflavin cyclic-4',5'-phosphate C17H17N4O8P -2 436.3137 InChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H2,20,24,25,26,27)/p-2/t11-,12+,14-/m0/s1 Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H]3COP([O-])(=O)O3)c2cc1C chebi:76202 SMKHGBWIQRWNLE-SCRDCRAPSA-L MNXM7746 Rifamycin Z C35H40NO11 -1 650.6927 InChI=1S/C35H41NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,38,40-43H,1-7H3,(H,36,45)/p-1/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-/m0/s1 C[C@@H]1[C@@H](O)[C@@H]2\C=C(C)\C(=O)c3c([O-])c(C)c(O)c4C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2=O)=CC(=O)c34 chebi:34950 OPAMTDKYMHWYPP-HSEBVMCKSA-M MNXM7749 S(8)-(2-methylpropanoyl)dihydrolipoamide C12H23NO2S2 0 277.447 InChI=1S/C12H23NO2S2/c1-9(2)12(15)17-8-7-10(16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14) CC(C)C(=O)SCCC(S)CCCCC(N)=O chebi:17577 UEFURMXXHJCLJP-UHFFFAOYSA-N MNXM7750 S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine C11H14N2O4S 0 270.305 InChI=1S/C11H14N2O4S/c12-9(11(15)16)6-18-10(13-17)5-7-1-3-8(14)4-2-7/h1-4,9,14,17H,5-6,12H2,(H,15,16)/b13-10-/t9-/m0/s1 [NH3+][C@@H](CS\C(Cc1ccc(O)cc1)=N/O)C([O-])=O chebi:80980 ACNQSIOMZUBKCK-FWSONLODSA-N MNXM7752 S-acetylphosphopantotheine C13H23N2O8PS -2 398.37 InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/p-2 CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])([O-])=O chebi:28228 AJFWMDFTVVFMHY-UHFFFAOYSA-L MNXM7753 S-Alkyl-thiohydroximate C4H7N2O3SR 0 [NH3+][C@@H](CS\C([*])=N/O)C([O-])=O chebi:80993 MNXM7755 S-GERANYLGERANYL-PROTEIN NA seed:cpd28134 MNXM7757 S-prenyl-L-cysteine C8H15NO2S 0 189.275 InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 CC(C)=CCSC[C@H]([NH3+])C([O-])=O chebi:47914 ULHWZNASVJIOEM-ZETCQYMHSA-N MNXM7758 SacP-EIIBC NA seed:cpd16158 MNXM7759 SacP-EIIBC-phosphate NA seed:cpd16159 MNXM7760 2-hydroxybenzoyl-AMP C17H17N5O9P -1 466.3193 InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/p-1/t10-,12-,13-,16-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccccc2O)[C@@H](O)[C@H]1O chebi:86458 AESBJQJIAHTCHE-XNIJJKJLSA-M MNXM7761 Salidroside C14H20O7 0 300.3044 InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1 OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:9009 ILRCGYURZSFMEG-RKQHYHRCSA-N MNXM7762 scutellarein C15H9O6 -1 285.2289 InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H/p-1 Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c([O-])cc2o1 chebi:78328 JVXZRQGOGOXCEC-UHFFFAOYSA-M MNXM7763 scutellarin C21H17O12 -1 461.353 InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/p-1/t16-,17-,18+,19-,21+/m0/s1 O[C@@H]1[C@@H](O)[C@H](Oc2cc3oc(cc(=O)c3c(O)c2O)-c2ccc(O)cc2)O[C@@H]([C@H]1O)C([O-])=O chebi:61284 DJSISFGPUUYILV-ZFORQUDYSA-M MNXM7764 a secondary aliphatic amine CH4NR2 1 [*]C[NH2+][*] chebi:58855 MNXM7766 selenium atom Se 0 78.96 InChI=1S/Se [Se] chebi:27568 BUGBHKTXTAQXES-UHFFFAOYSA-N MNXM7767 selenodiglutathione C20H30N6O12S2Se -2 689.58 InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O chebi:71259 GJEZZQVPWMCGSB-BJDJZHNGSA-L MNXM7769 Acngalgbside hs C61H105N3O35RCO NA bigg:acngalgbside_hs MNXM7770 sirohydrochlorin 2 C42H38N4O16 -8 854 NA seed:cpd16034 MNXM7772 Small-peptides NA seed:cpd28180 MNXM7773 SN38 glucuronide C28H27N2O11 -1 567.5213 InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/p-1/t20-,21-,22+,23-,26+,28-/m0/s1 CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)cc12 chebi:8990 SSJQVDUAKDRWTA-CAYKMONMSA-M MNXM7774 solanidine C27H44NO 1 398.6438 InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/p+1/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 [H][C@]12CC[C@H](C)C[NH+]1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C chebi:28374 JVKYZPBMZPJNAJ-OQFNDJACSA-O MNXM7776 soluble variant-surface-glycoprotein chebi:18182 MNXM7778 soyasapogenol A C30H50O4 0 474.7156 InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1 [H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C chebi:62440 CDDWAYFUFNQLRZ-KJVHGCRFSA-N MNXM7779 soyasapogenol A 3-O-beta-D-glucuronate C36H57O10 -1 649.8323 InChI=1S/C36H58O10/c1-31(2)16-19-18-8-9-21-33(4)12-11-22(45-30-25(40)23(38)24(39)26(46-30)29(43)44)34(5,17-37)20(33)10-13-36(21,7)35(18,6)15-14-32(19,3)28(42)27(31)41/h8,19-28,30,37-42H,9-17H2,1-7H3,(H,43,44)/p-1/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,30+,32+,33-,34+,35+,36+/m0/s1 [H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C chebi:62443 CZJIMKNMPZTDKL-KYCUXGCASA-M MNXM7780 soyasapogenol E 3-O-beta-D-glucuronate C36H55O9 -1 631.817 InChI=1S/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 [H][C@@]12CC(C)(C)CC(=O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C chebi:62446 CBJRVPYJFXDQDY-YHYIZMBSSA-M MNXM7781 sparteine C15H28N2 2 236.3951 InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/p+2/t12-,13-,14-,15+/m0/s1 [H][C@@]12CCCC[NH+]1C[C@@H]1C[C@H]2C[NH+]2CCCC[C@]12[H] chebi:28827 SLRCCWJSBJZJBV-ZQDZILKHSA-P MNXM7782 Spirodilactone C11H8O4 0 204.1788 InChI=1S/C11H8O4/c12-9-5-6-11(14-9)8-4-2-1-3-7(8)10(13)15-11/h1-4H,5-6H2 O=C1CCC2(O1)OC(=O)c1ccccc21 chebi:9239 ZKEVGLUAKGKGMO-UHFFFAOYSA-N MNXM7784 Stealthin C C18H14NO4 1 308.3075 InChI=1S/C18H13NO4/c1-7-5-9-12(11(21)6-7)14-15(16(9)19)18(23)13-8(17(14)22)3-2-4-10(13)20/h2-6,16,20-21H,19H2,1H3/p+1 Cc1cc2C([NH3+])C3=C(c2c(O)c1)C(=O)c1cccc(O)c1C3=O chebi:32153 BNUJIESPRPGZOC-UHFFFAOYSA-O MNXM7785 stearoyl-ACP 0 NA seed:cpd16828 MNXM7786 stercobilinogen C33H46N4O6 -2 594.7426 InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2 CCC1C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c(CC3NC(=O)C(CC)C3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C chebi:36479 VKGRRZVYCXLHII-UHFFFAOYSA-L MNXM7787 steroid O-sulfate chebi:16158 MNXM7789 Sgalside hs C24H45NO10SRCO NA bigg:sgalside_hs MNXM7790 sulindac C20H16FO3S -1 355.403 InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/p-1/b17-9- CC1=C(CC([O-])=O)c2cc(F)ccc2\C1=C/c1ccc(cc1)S(C)=O chebi:9352 MLKXDPUZXIRXEP-MFOYZWKCSA-M MNXM7792 t12dg_BS C5236H9672O2000 0 104504 NA seed:cpd11458 MNXM7794 tert-butylamine C4H12N 1 74.1442 InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3/p+1 CC(C)(C)[NH3+] chebi:224366 YBRBMKDOPFTVDT-UHFFFAOYSA-O MNXM7795 tetra-arabinofuranoside C20H34O17 0 546 NA seed:cpd16039 MNXM7796 tetracenomycin E C22H15O8 -1 407.3502 InChI=1S/C22H16O8/c1-8-15-9(5-14(30-3)16(8)22(27)28)4-11-18(20(15)25)21(26)17-12(19(11)24)6-10(29-2)7-13(17)23/h4-7,23,25H,1-3H3,(H,27,28)/p-1 COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C([O-])=O)c(OC)cc4cc3C(=O)c2c1 chebi:32204 UBGPMJPFKHUCCA-UHFFFAOYSA-M MNXM7798 Thermocryptoxanthin (CH2)nC53H78O7 0 InChI=1S/C54H80O7/c1-37(2)20-13-16-28-48(55)59-36-47-49(56)50(57)51(58)52(61-47)60-44-34-43(8)46(54(11,12)35-44)32-30-41(6)26-18-24-39(4)22-15-14-21-38(3)23-17-25-40(5)29-31-45-42(7)27-19-33-53(45,9)10/h14-15,17-18,21-26,29-32,37,44,47,49-52,56-58H,13,16,19-20,27-28,33-36H2,1-12H3/b15-14+,23-17+,24-18+,31-29+,32-30+,38-21+,39-22+,40-25+,41-26+/t44-,47-,49-,50+,51-,52?/m1/s1 CC(C)CCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80226 WTLSTVUGHKXZSW-DLXZQCMGSA-N MNXM7799 thiamine(1+) aldehyde C12H15N4OS 1 263.338 InChI=1S/C12H15N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/q+1 [H]C(=O)Cc1sc[n+](Cc2cnc(C)nc2N)c1C chebi:27824 YLTKXCQXTWMOIT-UHFFFAOYSA-N MNXM7800 Thiobenzamide S,S-dioxide C7H7NO2S 0 169.201 InChI=1S/C7H7NO2S/c8-7(11(9)10)6-4-2-1-3-5-6/h1-5,8H,(H,9,10) [O-]S(=O)C(=[NH2+])c1ccccc1 chebi:80422 ORSHHVSNTCGXQZ-UHFFFAOYSA-N MNXM7801 Thiobenzamide S-oxide C7H7NOS 0 153.202 InChI=1S/C7H7NOS/c8-7(10-9)6-4-2-1-3-5-6/h1-5H,8H2 NC(=S=O)c1ccccc1 chebi:80420 GZEKDPVRFJUKQC-UHFFFAOYSA-N MNXM7803 thiohydroximic acid CHNOSR -1 ON=C([S-])[*] chebi:80992 MNXM7804 Thiothece-474 C41H58O2 0 582.898 InChI=1S/C41H58O2/c1-32(20-14-22-34(3)24-16-25-37(6)39(42)29-31-41(9,10)43-11)18-12-13-19-33(2)21-15-23-35(4)27-28-38-36(5)26-17-30-40(38,7)8/h12-16,18-25,27-28H,17,26,29-31H2,1-11H3/b13-12+,20-14+,21-15+,24-16+,28-27+,32-18+,33-19+,34-22+,35-23+,37-25+ COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C chebi:80416 VOXGPKABGLVWPB-XBIRMVLJSA-N MNXM7807 three linked disacharide pentapeptide murein units (uncrosslinked, middle of chain) C120H192N24O63 0 2978.9315 InChI=1S/C120H192N24O63/c1-41(95(167)130-47(7)110(182)183)127-104(176)62(25-19-22-59(121)113(188)189)142-107(179)65(28-31-75(157)158)139-98(170)44(4)124-101(173)50(10)195-87-68(133-53(13)151)40-194-70(35-146)90(87)205-117-79(135-55(15)153)85(165)88(71(36-147)199-117)203-120-82(138-58(18)156)94(197-52(12)103(175)126-46(6)100(172)141-67(30-33-77(161)162)109(181)144-64(27-21-24-61(123)115(192)193)106(178)129-43(3)97(169)132-49(9)112(186)187)92(74(39-150)202-120)207-118-80(136-56(16)154)86(166)89(72(37-148)200-118)204-119-81(137-57(17)155)93(91(73(38-149)201-119)206-116-78(134-54(14)152)84(164)83(163)69(34-145)198-116)196-51(11)102(174)125-45(5)99(171)140-66(29-32-76(159)160)108(180)143-63(26-20-23-60(122)114(190)191)105(177)128-42(2)96(168)131-48(8)111(184)185/h40-52,59-67,69-74,78-94,116-120,145-150,163-166H,19-39,121-123H2,1-18H3,(H,124,173)(H,125,174)(H,126,175)(H,127,176)(H,128,177)(H,129,178)(H,130,167)(H,131,168)(H,132,169)(H,133,151)(H,134,152)(H,135,153)(H,136,154)(H,137,155)(H,138,156)(H,139,170)(H,140,171)(H,141,172)(H,142,179)(H,143,180)(H,144,181)(H,157,158)(H,159,160)(H,161,162)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)/t41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71-,72-,73?,74?,78?,79-,80-,81?,82-,83?,84?,85-,86-,87?,88-,89-,90?,91?,92?,93?,94?,116?,117?,118?,119?,120?/m0/s1 [H]C(N)(CCCC([H])(N=C(O)C([H])(CCC(O)=O)N=C(O)C([H])(C)N=C(O)C([H])(C)OC1([H])C(=COC([H])(CO)C1([H])OC1([H])O[C@@]([H])(CO)[C@]([H])(OC2([H])OC([H])(CO)C([H])(OC3([H])O[C@@]([H])(CO)[C@]([H])(OC4([H])OC([H])(CO)C([H])(OC5([H])OC([H])(CO)C([H])(O)C([H])(O)C5([H])N=C(C)O)C([H])(OC([H])(C)C(O)=NC([H])(C)C(O)=NC([H])(CCC(O)=O)C(O)=NC([H])(CCCC([H])(N)C(O)=O)C(O)=NC([H])(C)C(O)=NC([H])(C)C(O)=O)C4([H])N=C(C)O)[C@@]([H])(O)[C@]3([H])N=C(C)O)C([H])(OC([H])(C)C(O)=NC([H])(C)C(O)=NC([H])(CCC(O)=O)C(O)=NC([H])(CCCC([H])(N)C(O)=O)C(O)=NC([H])(C)C(O)=NC([H])(C)C(O)=O)[C@]2([H])N=C(C)O)[C@@]([H])(O)[C@]1([H])N=C(C)O)N=C(C)O)C(O)=NC([H])(C)C(O)=NC([H])(C)C(O)=O)C(O)=O seed:cpd15512 FOZGDVCGOFWZKF-SSRSPRHQSA-N MNXM7808 threo-isohomocitrate C7H7O7 -3 203 NA seed:cpd15888 MNXM7812 Trachelanthamidine C8H16NO 1 142.2182 InChI=1S/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/p+1/t7-,8-/m0/s1 [H][C@@]12CCC[NH+]1CC[C@H]2CO chebi:32249 LOFDEIYZIAVXHE-YUMQZZPRSA-O MNXM7813 trans,octacis-decaprenyl diphosphate C50H81O7P2 -3 856.1231 InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39+ CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O chebi:60369 FSCYHDCTHRVSKN-BBIBYTCUSA-K MNXM7814 trans,trans-2,3,4,5-tetradehydroacyl-CoA C26H35N7O17P3SR -4 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\[*] chebi:17157 MNXM7816 trans-anethole C10H12O 0 148.2017 InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+ COc1ccc(\C=C\C)cc1 chebi:35616 RUVINXPYWBROJD-ONEGZZNKSA-N MNXM7817 a trans-docos-2-enoyl-[acp] NA seed:cpd28636 MNXM7819 trans-Zeatin riboside monoiphosphate C15H21N5O8P -1 430 NA seed:cpd15135 MNXM7822 Tre-EIIBC NA seed:cpd16160 MNXM7823 Tre-EIIBC-phosphate NA seed:cpd16161 MNXM7825 Trehalose dimycolate (alpha mycolate + methoxymycolate) C174H332O15 NA bigg:tdm1 NA MNXM7827 Trehalose dimycolate (alpha mycolate + methoxymycolate) C174H334O16 NA bigg:tdm2 NA MNXM7828 trehalose-cis-keto-mono-mycolate C98H188O14 0 1590.5329 InChI=1S/C98H188O14/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-29-33-40-46-52-58-64-70-76-85(96(108)109-81-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(80-99)110-97)87(101)78-72-66-60-54-48-42-34-30-27-28-32-38-44-50-56-62-68-74-83-79-84(83)75-69-63-57-51-45-39-35-36-41-47-53-59-65-71-77-86(100)82(3)73-67-61-55-49-43-37-31-21-19-17-15-13-11-9-7-5-2/h82-85,87-95,97-99,101-107H,4-81H2,1-3H3/t82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 [H]C(C)(CCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC1([H])CC1([H])CCCCCCCCCCCCCCCCCCC[C@@]([H])(O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@@]1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd26570 WPVQFTORCFMMCP-WBSUMZSHSA-N MNXM7829 trehalose-cis-methoxy-mono-mycolate C97H188O14 0 1578.5222 InChI=1S/C97H188O14/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-84(95(106)108-80-88-90(101)92(103)94(105)97(110-88)111-96-93(104)91(102)89(100)87(79-98)109-96)85(99)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-82-78-83(82)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-86(107-4)81(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h81-94,96-105H,5-80H2,1-4H3/t81?,82?,83?,84?,85-,86?,87-,88-,89-,90-,91+,92+,93-,94-,96-,97-/m1/s1 [H]C(C)(CCCCCCCCCCCCCCCCCC)C([H])(CCCCCCCCCCCCCCCCC1([H])CC1([H])CCCCCCCCCCCCCCCCC[C@@]([H])(O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@@]1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O)OC seed:cpd26568 BRQKYADGWZGFAR-ZVNWTMLTSA-N MNXM7830 trehalose-dimycolate--alpha-mycolate--ketomycolate-tdm3 C176H338O16 0 2706 NA seed:cpd16980 MNXM7831 trehalose-dimycolate--alpha-mycolate--methoxymycolate-tdm1 C177H342O16 0 2722 NA seed:cpd16978 MNXM7832 trehalose-dimycolate--alpha-mycolate--methoxymycolate-tdm2 C179H346O16 0 2750 NA seed:cpd16979 MNXM7833 trehalose-dimycolate--alpha-mycolate--methoxymycolate-tdm4 C178H342O16 0 2734 NA seed:cpd16981 MNXM7834 trehalose-trans-keto-mono-mycolate C98H188O14 0 1590.5329 InChI=1S/C98H188O14/c1-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-39-45-51-57-63-69-75-84(96(108)109-80-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(79-99)110-97)87(101)77-71-65-59-53-47-41-35-33-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-36-32-34-40-46-52-58-64-70-76-86(100)82(4)73-67-61-55-49-43-37-30-20-18-16-14-12-10-8-6-2/h81-85,87-95,97-99,101-107H,5-80H2,1-4H3/t81?,82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 [H]C(C)(CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC([H])(C)C1([H])CC1([H])CCCCCCCCCCCCCCCC[C@@]([H])(O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@@]1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd26571 ZHIKIEYTXXJMOG-UQWWGAJESA-N MNXM7835 trehalose-trans-methoxy-mono-mycolate C98H190O14 0 1592.5488 InChI=1S/C98H190O14/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-39-45-51-57-63-69-75-84(96(107)109-80-89-91(102)93(104)95(106)98(111-89)112-97-94(105)92(103)90(101)88(79-99)110-97)86(100)76-70-64-58-52-46-40-35-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-37-34-41-47-53-59-65-71-77-87(108-5)82(4)73-67-61-55-49-43-36-32-23-21-19-17-15-13-11-9-7-2/h81-95,97-106H,6-80H2,1-5H3/t81?,82?,83?,84?,85?,86-,87?,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 [H]C(C)(CCCCCCCCCCCCCCCCCC)C([H])(CCCCCCCCCCCCCCCC([H])(C)C1([H])CC1([H])CCCCCCCCCCCCCCC[C@@]([H])(O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@@]1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O)OC seed:cpd26569 AMROMUFVHNPOEQ-BZZONOHYSA-N MNXM7836 tri-methyl hexacosanoate C29H57O2 -1 437 NA seed:cpd16050 MNXM7837 Tri-methyl lignoceric acid C27H53O2 NA bigg:tmlgnc NA MNXM7838 tri-methyl-lignoceric-acid-TB C27H53O2 -1 409 NA seed:cpd16998 MNXM7840 tricoumaroyl spermidine C34H37N3O6 0 583.6741 InChI=1S/C34H37N3O6/c38-29-13-4-26(5-14-29)10-19-32(41)35-22-1-2-24-37(34(43)21-12-28-8-17-31(40)18-9-28)25-3-23-36-33(42)20-11-27-6-15-30(39)16-7-27/h4-21,38-40H,1-3,22-25H2,(H,35,41)(H,36,42)/b19-10+,20-11+,21-12+ Oc1ccc(\C=C\C(=O)NCCCCN(CCCNC(=O)\C=C\c2ccc(O)cc2)C(=O)\C=C\c2ccc(O)cc2)cc1 chebi:61514 PFDVWJCSCYDRMZ-AUCPOXKISA-N MNXM7841 N1,N5,N10-Tri-(hydroxyferuloyl)-spermidine C37H43N3O12 0 721.7502 InChI=1S/C37H43N3O12/c1-50-29-20-23(17-26(41)35(29)47)7-10-32(44)38-13-4-5-15-40(34(46)12-9-25-19-28(43)37(49)31(22-25)52-3)16-6-14-39-33(45)11-8-24-18-27(42)36(48)30(21-24)51-2/h7-12,17-22,41-43,47-49H,4-6,13-16H2,1-3H3,(H,38,44)(H,39,45)/b10-7+,11-8+,12-9+ COc1cc(\C=C\C(=O)NCCCCN(CCCNC(=O)\C=C\c2cc(O)c(O)c(OC)c2)C(=O)\C=C\c2cc(O)c(O)c(OC)c2)cc(O)c1O chebi:81480 YVLXSHWZFBDIEL-SRDSWEMOSA-N MNXM7842 M3gacpail hs C49H88NO29PRCO2R2CO2 NA bigg:m3gacpail_hs MNXM7843 tRNA adenine C20H26N5O19P3R2 -4 [H]O[C@H]1[C@@H](O)[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@H]([*])O[C@@H]1COP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:81008 MNXM7844 tRNA containing 2-thiouridine C19H25N2O20P3SR2 -4 [H]O[C@H]1[C@@H](O)[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@H]([*])O[C@@H]1COP([O-])([O-])=O)n1ccc(=O)[nH]c1=S chebi:81006 MNXM7845 tRNA containing 5-aminomethyl-2-thiouridine C20H29N3O20P3SR2 -3 [H]O[C@H]1[C@@H](O)[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@H]([*])O[C@@H]1COP([O-])([O-])=O)n1cc(C[NH3+])c(=O)[nH]c1=S chebi:10656 MNXM7846 tRNA containing 5-carboxymethylaminomethyl-2-thiouridine C22H30N3O22P3SR2 -4 [H]O[C@H]1[C@@H](O)[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@H]([*])O[C@@H]1COP([O-])([O-])=O)n1cc(C[NH2+]CC([O-])=O)c(=O)[nH]c1=S chebi:81007 MNXM7848 tRNA containing N(7)-methylguanine chebi:16262 MNXM7849 tRNA(Glx) RH chebi:15176 MNXM7850 tRNAs NA seed:cpd28596 MNXM7854 tylactone C23H38O5 0 394.5448 InChI=1S/C23H38O5/c1-7-18-12-15(4)19(24)10-9-14(3)11-16(5)21(8-2)28-22(26)13-20(25)17(6)23(18)27/h9-11,15-18,20-21,23,25,27H,7-8,12-13H2,1-6H3/b10-9+,14-11+/t15-,16+,17+,18+,20-,21-,23-/m1/s1 CC[C@H]1C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O chebi:29700 YJSXTLYNFBFHAT-HJOMEYPASA-N MNXM7855 Fuc12gal14acglcgalgluside hs C50H89N2O26RCO NA bigg:fuc12gal14acglcgalgluside_hs MNXM7856 ubiquinol-0 C9H12O4 0 184.1892 InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3 COc1c(O)cc(C)c(O)c1OC chebi:60899 DSBZYDDWLLIJJS-UHFFFAOYSA-N MNXM7857 ubiquinol-9 C54H84O4 0 797.2424 InChI=1S/C54H84O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38,55-56H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+ COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC chebi:84424 NPCOQXAVBJJZBQ-WJNLUYJISA-N MNXM7858 ubiquinone-0 C9H10O4 0 182.1733 InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3 COC1=C(OC)C(=O)C(C)=CC1=O chebi:27906 UIXPTCZPFCVOQF-UHFFFAOYSA-N MNXM7861 UDP-alpha-D-glucosamine C15H24N3O16P2 -1 564.3096 InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-1/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1 [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O chebi:78718 CYKLRRKFBPBYEI-NQQHDEILSA-M MNXM7862 UDP-N-2-acetamido-2-deoxy-alpha-D-glucuronate C17H22N3O18P2 -3 618.315 InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O chebi:65040 DZOGQXKQLXAPND-HHKCBAECSA-K MNXM7863 UDP-N-acetyl-beta-L-fucosamine C17H25N3O16P2 -2 589.3395 InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](NC(C)=O)[C@H](O)[C@@H]1O chebi:62241 INJACODUUNZJCO-NAGKVERXSA-L MNXM7864 UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysine C34H52N7O24P2 -3 1004.7583 InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-3/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O chebi:83903 WXBLSQNZKMJACT-BYEZXYKXSA-K MNXM7865 UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine C40H62N9O26P2 -3 1146.9141 InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/p-3/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39-/m1/s1 C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O chebi:70758 PFMVORMCVGOQKR-XNCOKRRHSA-K MNXM7866 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alaninate(3-) C43H67N10O27P2 -3 1217.992 InChI=1S/C43H70N10O27P2/c1-17(44)34(62)45-13-8-7-9-23(38(66)47-18(2)35(63)48-20(4)41(68)69)51-39(67)24(10-11-28(57)58)50-36(64)19(3)46-37(65)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)60)79-82(73,74)80-81(71,72)75-16-26-30(59)32(61)40(77-26)53-14-12-27(56)52-43(53)70/h12,14,17-21,23-26,29-33,40,42,54,59-61H,7-11,13,15-16,44H2,1-6H3,(H,45,62)(H,46,65)(H,47,66)(H,48,63)(H,49,55)(H,50,64)(H,51,67)(H,57,58)(H,68,69)(H,71,72)(H,73,74)(H,52,56,70)/p-3/t17-,18+,19-,20+,21?,23-,24+,25+,26+,29+,30+,31+,32+,33+,40+,42?/m0/s1 C[C@H]([NH3+])C(=O)NCCCC[C@H](NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O chebi:58106 OOIHXKOMJNILFH-OJLNBEQTSA-K MNXM7867 UDP-N-glycolylmuramate C20H28N3O20P2 -3 692 NA seed:cpd16059 MNXM7868 UDP-N-glycolylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate C35H51N7O27P2 -4 1063 NA seed:cpd16055 MNXM7869 UDP-N-glycolylmuramoyl-L-alanyl-D-glutamate C28H39N5O24P2 -4 891 NA seed:cpd16058 MNXM7870 UDP-N-glycolylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine C41H61N9O29P2 -4 1205 NA seed:cpd16056 MNXM7871 UDP-quinovose C15H22N2O16P2 -2 548.2876 InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6-,8-,9-,10?,11-,12-,13-,14-/m1/s1 [H][C@]1(COP([O-])(=O)OP([O-])(=O)O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(O)C([H])(O)[C@@]2([H])O)O[C@@]([H])(n2ccc(O)nc2=O)[C@]([H])(O)[C@]1([H])O seed:cpd22712 DRDCJEIZVLVWNC-QPFHXYRZSA-L MNXM7872 Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-L-lysyl-(L-alanyl)-D-alanyl-D-alanine C97H158N9O27P2 -3 1944.2857 InChI=1S/C97H161N9O27P2/c1-60(2)32-22-33-61(3)34-23-35-62(4)36-24-37-63(5)38-25-39-64(6)40-26-41-65(7)42-27-43-66(8)44-28-45-67(9)46-29-47-68(10)48-30-49-69(11)50-31-51-70(12)55-57-127-134(123,124)133-135(125,126)132-97-84(104-77(19)110)88(87(81(59-108)130-97)131-96-83(103-76(18)109)86(113)85(112)80(58-107)129-96)128-75(17)92(117)100-73(15)91(116)106-79(95(121)122)53-54-82(111)105-78(52-20-21-56-99-89(114)71(13)98)93(118)101-72(14)90(115)102-74(16)94(119)120/h32,34,36,38,40,42,44,46,48,50,55,71-75,78-81,83-88,96-97,107-108,112-113H,20-31,33,35,37,39,41,43,45,47,49,51-54,56-59,98H2,1-19H3,(H,99,114)(H,100,117)(H,101,118)(H,102,115)(H,103,109)(H,104,110)(H,105,111)(H,106,116)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/p-3/b61-34+,62-36+,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-,70-55-/t71-,72+,73-,74+,75+,78-,79+,80+,81+,83+,84+,85+,86+,87+,88+,96-,97+/m0/s1 C[C@H]([NH3+])C(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O chebi:81177 MMGDIKBAHBHKDI-GCTRGLIYSA-K MNXM7873 Undecaprenyl-diphospho-N-glycolylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine C87H139N7O24P2 -4 1727 NA seed:cpd16054 MNXM7874 unknown degradation product of cbl1 for adocbl-HBI synthesis C14H16N2O6P -1 339 NA seed:cpd15910 MNXM7875 unknown riboflavin degradation product C10H14N2O5 0 242 NA seed:cpd15911 MNXM7876 Unsym-bis(4'-chlorophenyl)ethylene C14H10Cl2 0 249.135 InChI=1S/C14H10Cl2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-9H,1H2 Clc1ccc(cc1)C(=C)c1ccc(Cl)cc1 chebi:27377 IEAUXBMXWDAYID-UHFFFAOYSA-N MNXM7880 verbascose C30H52O26 0 828.7183 InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O chebi:28586 FLUADVWHMHPUCG-SWPIJASHSA-N MNXM7881 Fucgalacglcgal14acglcgalgluside hs C64H112N3O36RCO NA bigg:fucgalacglcgal14acglcgalgluside_hs MNXM7882 Xanthoxic acid C15H21O4 -1 265.3254 InChI=1S/C15H22O4/c1-10(7-12(17)18)5-6-15-13(2,3)8-11(16)9-14(15,4)19-15/h5-7,11,16H,8-9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t11-,14+,15-/m0/s1 C\C(\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C([O-])=O chebi:32303 XTFOFYSQUZTRGJ-SAZLWWCESA-M MNXM7883 Xyloglucan-oligosaccharides NA seed:cpd28356 MNXM7884 YpqE-EIIA NA seed:cpd16209 MNXM7885 YpqE-EIIA-phosphate NA seed:cpd16210 MNXM7886 4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-ene-1-carboxylic acid C15H21O2 -1 233.3266 InChI=1S/C15H22O2/c1-15(2)9-3-4-13(10-15)11-5-7-12(8-6-11)14(16)17/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,16,17)/p-1 CC1(C)CCC=C(C1)C1CCC(=CC1)C([O-])=O seed:cpd23941 IQKSHFZTCNUYOT-UHFFFAOYSA-M MNXM7887 N-D-Ribosylpyrimidine C9H13N2O4 1 213.21 InChI=1S/C9H13N2O4/c12-4-6-7(13)8(14)9(15-6)11-3-1-2-10-5-11/h1-3,5-9,12-14H,4H2/q+1/t6-,7-,8-,9-/m1/s1 [H][C@]1(CO)O[C@@]([H])([n+]2cccnc2)[C@]([H])(O)[C@]1([H])O seed:cpd02025 UAGYHIZGHDGMCY-FNCVBFRFSA-N MNXM7888 alpha-D-aldosyl beta-D-fructoside chebi:18260 MNXM7889 alpha-D-Glucosylpoly(glycerol phosphate) C12H23O16P2 -3 485.2506 InChI=1S/C12H26O16P2/c13-1-6(15)3-25-30(22,23)26-5-7(4-24-29(19,20)21)27-12-11(18)10(17)9(16)8(2-14)28-12/h6-18H,1-5H2,(H,22,23)(H2,19,20,21)/p-3/t6?,7?,8-,9-,10+,11-,12+/m1/s1 [H]C(O)(CO)COP([O-])(=O)OCC([H])(COP([O-])([O-])=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd12563 CVGGAOGCVJSXBB-XMDCDNQBSA-K MNXM7890 GS-HPV I C20H26N3O10S -1 500.5 InChI=1S/C20H27N3O10S/c1-33-14-6-10(2-4-13(14)25)18(29)15(8-24)34-9-12(19(30)22-7-17(27)28)23-16(26)5-3-11(21)20(31)32/h2,4,6,11-12,15,24-25H,3,5,7-9,21H2,1H3,(H,22,30)(H,23,26)(H,27,28)(H,31,32)/p-1/t11-,12+,15+/m1/s1 [H][C@@]([NH3+])(CCC([O-])=[NH+][C@@]([H])(CS[C@@]([H])(CO)C(=O)c1ccc(O)c(OC)c1)C([O-])=[NH+]CC([O-])=O)C([O-])=O seed:cpd23115 JVCNUEGHNWPYGP-XUJVJEKNSA-M MNXM7891 alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA C100H170N2O51P2 -8 2278.3545 InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(106)45-73(116)101-77-89(144-75(118)47-61(108)43-39-35-31-27-23-19-15-11-7-3)83(124)71(142-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(107)42-38-34-30-26-22-18-14-10-6-2)90(145-76(119)48-62(109)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(143-91)58-141-98(94(127)128)51-69(81(122)86(149-98)67(114)55-105)147-100(96(131)132)52-70(146-99(95(129)130)50-64(111)80(121)85(150-99)66(113)54-104)82(123)87(151-100)68(115)56-140-97(93(125)126)49-63(110)79(120)84(148-97)65(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-8/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1 [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C([O-])=O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)C([O-])=O)[C@H](O)CO chebi:86236 YUDIFBNYJUUXNK-CHQVSXKGSA-F MNXM7893 G13027 kegg:G13027 MNXM7896 beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11')-ceramide C50H83N3O37R2 0 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]6CO)[C@@H]5O)O[C@@H]4CO)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O chebi:90360 MNXM7897 G13054 kegg:G13054 MNXM7898 G12336 kegg:G12336 MNXM7899 G10694 kegg:G10694 MNXM7900 G00014 NA seed:cpd29771 MNXM7901 G13052 kegg:G13052 MNXM7902 G00144 NA seed:cpd30049 MNXM7903 G00149 NA seed:cpd29781 MNXM7904 G06780 NA seed:cpd29783 MNXM7906 (+)-(betaS)-MPHPV C17H18O6 0 318.3212 InChI=1S/C17H18O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16,18-19H,10H2,1-2H3/t16-/m0/s1 [H][C@@](CO)(Oc1ccccc1OC)C(=O)c1ccc(O)c(OC)c1 seed:cpd23120 BUJCVBRLTBAYCW-INIZCTEOSA-N MNXM7907 5-chloromuconolactone(1-) C6H3ClO4 -2 174.54 InChI=1S/C6H4ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-2,5H,(H,9,10)/q-1/p-1 [O-]C(=O)C(Cl)[c-]1ccc(=O)o1 chebi:133250 XNGFPBMYKNLOOR-UHFFFAOYSA-M MNXM7908 (+)-medicarpin C16H14O4 0 270.28 InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1 [H][C@]12COc3cc(O)ccc3[C@@]1([H])Oc1cc(OC)ccc21 chebi:6714 NSRJSISNDPOJOP-CZUORRHYSA-N MNXM7909 (+)-piperitol C20H20O6 0 356.3692 InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13?,14?,19-,20-/m1/s1 [H][C@@]1(OCC2([H])[C@]([H])(OCC12[H])c1ccc(O)c(OC)c1)c1ccc2OCOc2c1 seed:cpd25490 VBIRCRCPHNUJAS-XGMIPLPHSA-N MNXM7910 (-)-(betaR)-MPHPV C17H18O6 0 318.3212 InChI=1S/C17H18O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16,18-19H,10H2,1-2H3/t16-/m1/s1 [H][C@](CO)(Oc1ccccc1OC)C(=O)c1ccc(O)c(OC)c1 seed:cpd23121 BUJCVBRLTBAYCW-MRXNPFEDSA-N MNXM7912 (-)-lariciresinol C20H24O6 0 360.401 InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m1/s1 COc1cc(C[C@@H]2CO[C@H]([C@@H]2CO)c2ccc(O)c(OC)c2)ccc1O chebi:67244 MHXCIKYXNYCMHY-SXGZJXTBSA-N MNXM7920 (1R,4S)-fenchone C10H16O 0 152.2334 InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1 CC1(C)[C@H]2CC[C@](C)(C2)C1=O chebi:36612 LHXDLQBQYFFVNW-OIBJUYFYSA-N MNXM7921 (1S,2S)-cyclohexa-3,5-diene-1,2-diol C6H8O2 0 112.1265 InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m0/s1 O[C@H]1C=CC=C[C@@H]1O chebi:12855 YDRSQRPHLBEPTP-WDSKDSINSA-N MNXM7924 (2E,6Z)-nona-2,6-dienal C9H14O 0 138.2069 InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+ [H]C(=O)\C=C\CC\C=C/CC chebi:7610 HZYHMHHBBBSGHB-ODYTWBPASA-N MNXM7926 (3S,5R,10S,12R,14R,15S,16S)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one C22H44O6 0 404.5812 InChI=1S/C22H44O6/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-16,18-22,24-28H,5-14H2,1-4H3/t15-,16+,18+,19-,20+,21-,22+/m1/s1 [H][C@@](C)(C[C@@]([H])(O)CCCC[C@@]([H])(O)C[C@]([H])(O)C(C)=O)C[C@@]([H])(O)[C@@]([H])(O)[C@@]([H])(C)CCCC seed:cpd23770 NYWGYGGFNSPMLY-RJPOYDEMSA-N MNXM7927 (3S,5S)-carbapenam-3-caboxylate C7H8NO3 -1 154.1439 InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1 [H][C@]12CC(=O)N1[C@@H](CC2)C([O-])=O chebi:73939 RJPDELAUUYAFTQ-WHFBIAKZSA-M MNXM7931 M4mpdol U C1485H2440N20O420P20 NA bigg:m4mpdol_U NA MNXM7932 M5masnC C52H87N2O40X 0 NA bigg:m5masnC MNXM7935 (E)-4-oxonon-2-enal C9H14O2 0 154.2063 InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+ CCCCCC(=O)\C=C\C=O chebi:58972 SEPPVOUBHWNCAW-FNORWQNLSA-N MNXM7937 Fucacgalfucgalacglcgalgluside hs C64H112N3O35RCO NA bigg:fucacgalfucgalacglcgalgluside_hs MNXM7938 Galfuc12gal14acglcgalgluside hs C56H99N2O31RCO NA bigg:galfuc12gal14acglcgalgluside_hs MNXM7939 Fucgalfucgalacglcgalgluside hs C62H109N2O35RCO NA bigg:fucgalfucgalacglcgalgluside_hs MNXM7940 Fucfucfucgalacglcgal14acglcgalgluside hs C76H132N3O44RCO NA bigg:fucfucfucgalacglcgal14acglcgalgluside_hs MNXM7941 Galfucgalacglcgal14acglcgalgluside hs C70H122N3O41RCO NA bigg:galfucgalacglcgal14acglcgalgluside_hs MNXM7942 Fucfucfucgalacglc13galacglcgal14acglcgalgluside hs C90H155N4O54RCO NA bigg:fucfucfucgalacglc13galacglcgal14acglcgalgluside_hs MNXM7943 Galgalfucfucgalacglcgalacglcgal14acglcgalgluside hs C96H165N4O60RCO NA bigg:galgalfucfucgalacglcgalacglcgal14acglcgalgluside_hs MNXM7946 (R)-4-hydroxymandelate C8H7O4 -1 167.1393 InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m1/s1 O[C@@H](C([O-])=O)c1ccc(O)cc1 chebi:27996 YHXHKYRQLYQUIH-SSDOTTSWSA-M MNXM7948 (S,S)-tartrate C4H4O6 -2 148.0721 InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1 O[C@@H]([C@H](O)C([O-])=O)C([O-])=O chebi:30927 FEWJPZIEWOKRBE-LWMBPPNESA-L MNXM7949 M3emgacpail hs C57H104N2O37P2RCO2R2CO2 NA bigg:m3emgacpail_hs MNXM7951 (Z)-indol-3-ylacetaldehyde oxime C10H10N2O 0 174.1992 InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6- O\N=C/Cc1c[nH]c2ccccc12 chebi:48577 ZLIGRGHTISHYNH-SDQBBNPISA-N MNXM7953 1,2,3,5-tetrahydroxybenzene C6H6O4 0 142.1094 InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H Oc1cc(O)c(O)c(O)c1 chebi:16746 RDJUHLUBPADHNP-UHFFFAOYSA-N MNXM7954 1,2,6-trikis-O-galloyl-beta-D-glucose C27H23O18 -1 635.4613 InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/p-1/t17-,21-,22+,23-,27+/m1/s1 O[C@H]1[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c([O-])c(O)c2)O[C@@H]1COC(=O)c1cc(O)c(O)c(O)c1 metacyc:CPD-8947 LLENXGNWVNSBQG-VFTFQOQOSA-M MNXM7956 1,2-Dianteisoheptadecanoyl-sn-glycerol C37H72O5 0 596 NA seed:cpd15702 MNXM7957 1,2-Dianteisopentadecanoyl-sn-glycerol C33H64O5 0 540 NA seed:cpd15705 MNXM7958 1,2-Diisoheptadecanoyl-sn-glycerol C37H72O5 0 596 NA seed:cpd15701 MNXM7959 1,2-Diisohexadecanoyl-sn-glycerol C35H68O5 0 568 NA seed:cpd15706 MNXM7960 1,2-Diisopentadecanoyl-sn-glycerol C33H64O5 0 540 NA seed:cpd15704 MNXM7961 1,2-Diisotetradecanoyl-sn-glycerol C31H60O5 0 512 NA seed:cpd15703 MNXM7962 1,2-sn-glycerol 3-phosphate C41H79O8P NA bigg:pa190190 NA MNXM7964 1,3,5-trihydroxyxanthone C13H7O5 -1 243.1922 InChI=1S/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H/p-1 Oc1cccc2c1oc1cc([O-])cc(O)c1c2=O chebi:514 XESIWQIMUSNPRO-UHFFFAOYSA-M MNXM7965 Glycerate 1,3-bisphosphate C3H4O10P2 -4 262.0076 InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/p-4 OC(COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O sabiork:29 LJQLQCAXBUHEAZ-UHFFFAOYSA-J MNXM7967 beta-D-mannose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:28563 WQZGKKKJIJFFOK-RWOPYEJCSA-N MNXM7970 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine C42H82NO8P 0 760.0761 InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC chebi:73001 WTJKGGKOPKCXLL-VYOBOKEXSA-N MNXM7971 1-(9Z-octadecenoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol, C43H78O10 0 755.0734 InChI=1S/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-19,22,36-37,40-44,47-49H,3-16,20-21,23-35H2,1-2H3/b18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCC\C([H])=C(\[H])CCCCCCCC seed:cpd24373 RVTDOBUXLKASID-NVMFGSTBSA-N MNXM7972 1-(9Z-octadecenoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol C43H76O10 0 753.0575 InChI=1S/C43H76O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h12,14,17-19,22,36-37,40-44,47-49H,3-11,13,15-16,20-21,23-35H2,1-2H3/b14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC seed:cpd25028 SFKZPPODZMCLPE-NHGAJDLWSA-N MNXM7973 1-(9Z)-octadecaenoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphocholine C44H82NO8P 0 784.0975 InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,42H,6-14,16,18-19,24-41H2,1-5H3/b17-15-,22-20-,23-21-/t42-/m1/s1 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC chebi:74670 GDWULUGDXGHJIJ-VJHNMZKJSA-N MNXM7974 1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-3-O-beta-D-galactosyl-sn-glycerol C43H78O10 0 755.0734 InChI=1S/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37,40-44,47-49H,3-10,12,14-16,19-35H2,1-2H3/b13-11-,18-17-/t36-,37-,40+,41+,42-,43-/m1/s1 [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC seed:cpd25024 QOCWWAJCODFCIV-OSTDEYQUSA-N MNXM7975 PG(18:2(9Z,12Z)/16:0) C40H74O10P -1 745.9839 InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/p-1/b13-11-,18-17-/t37-,38+/m0/s1 [H][C@](O)(CO)COP([O-])(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC chebi:89351 IYKXCQWBMRYBPI-WLGRLVTESA-M MNXM7976 1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol C43H72O10 0 749.0258 InChI=1S/C43H72O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,22,36-37,40-44,47-49H,3-5,7,9-10,15-16,20-21,23-35H2,1-2H3/b8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd25031 DVRKGRMGQJLNPC-NIDYUPDJSA-N MNXM7977 PC(18:2(9Z,12Z)/18:1(9Z)) C44H82NO8P 0 784.0975 InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,42H,6-13,15,17-19,24-41H2,1-5H3/b16-14-,22-20-,23-21-/t42-/m1/s1 [H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC chebi:89597 RTAZWRZKFSTMOY-NMSVECGZSA-N MNXM7978 PC(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) C44H78NO8P 0 780.0658 InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,42H,6-8,10,12-13,18-19,24-41H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1 [H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC chebi:89577 HZGAVPNEGHQJID-UNBCHYIMSA-N MNXM7979 1-linoleoyl-2-(3E)-hexadecenoyl-phosphatidylglycerol C40H72O10P -1 743.968 InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,28,30,37-38,41-42H,3-10,12,14-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1/b13-11-,18-17-,30-28+/t37-,38+/m0/s1 CCCCCCCCCCCC\C=C\CC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OC[C@@H](O)CO metacyc:CPD-2185 QKKVMRCIRQQMDU-LUGIZMLVSA-M MNXM7980 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z-hexadecenoyl)-3-O-beta-D-galactosyl-sn-glycerol C43H74O10 0 751.0417 InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,22,36-37,40-44,47-49H,3-4,6,8-10,12,14-16,20-21,23-35H2,1-2H3/b7-5-,13-11-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCC\C([H])=C(\[H])CCCCCCCC seed:cpd25027 SYSPLJXKZRPIPM-LWNBRHQXSA-N MNXM7981 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(7Z,10Z-hexadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol C43H72O10 0 749.0258 InChI=1S/C43H72O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,22,36-37,40-44,47-49H,3-4,6,8-10,15-16,20-21,23-35H2,1-2H3/b7-5-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC seed:cpd25029 WSMYBUVBFWDMEC-SBPCIGHSSA-N MNXM7982 PC(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)) C44H78NO8P 0 780.0658 InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,42H,6-7,9,11-13,18-19,24-41H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1 [H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC chebi:89439 QFDYIDGUKXRPKH-VSLGLSMXSA-N MNXM7983 1-2-sn-glycerol-3-phosphate-C16-C19 C38H74O8P -1 689 NA seed:cpd16969 MNXM7984 1-2-sn-glycerol-3-phosphate-C19-C19 C41H80O8P -1 731 NA seed:cpd16970 MNXM7990 1-O-alkyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine C25H43NO7PR 0 CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO[*])COP([O-])(=O)OCC[NH3+] chebi:76251 MNXM7994 1-deoxy-11-oxopentalenate C15H19O3 -1 247.3101 InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,15-/m1/s1 [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)C[C@@]1([H])C(=C2)C([O-])=O chebi:70780 QNHNMKVZFMGGJB-LIEMUPCESA-M MNXM7995 1-deoxypentalenate C15H21O2 -1 233.3266 InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/p-1/t9-,10-,12+,15-/m1/s1 [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(=C2)C([O-])=O chebi:68650 DCFDRCCHOOORSB-DSKWVYQCSA-M MNXM7996 1-methyluric acid C6H6N4O3 0 182.1368 InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12) Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O chebi:68441 QFDRTQONISXGJA-UHFFFAOYSA-N MNXM7998 1-phenyl-7-(3,4-dihydroxyphenyl)-hepta-1,3-dien-5-one C19H18O3 0 294.3444 InChI=1S/C19H18O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-9,11,13-14,21-22H,10,12H2/b8-4+,9-5+ [H]\C(\C(\[H])=C(/[H])c1ccccc1)=C(\[H])C(=O)CCc1ccc(O)c(O)c1 seed:cpd23290 NDNXUPPJUCZTKB-KBXRYBNXSA-N MNXM8001 1-propenylsulfenate C3H6OS 0 90.144 InChI=1S/C3H6OS/c1-2-3-5-4/h2-4H,1H3/b3-2+ [H]\C(C)=C(\[H])SO seed:cpd25637 MJPOWQTYEJVYKF-NSCUHMNNSA-N MNXM8002 10-Formyltetrahydrofolylpolyglutamate C25H30N8O10(C5H7NO3)n-2 kegg:C05929 MNXM8003 10-methyl-dodecanoyl-ACP C24H45N2O8PRS -1 NA seed:cpd11511 MNXM8004 10-methyl-trans-dodec-2-enoyl-ACP C24H43N2O8PRS -1 NA seed:cpd11510 MNXM8005 10-methyl-trans-undec-2-enoyl-ACP C23H41N2O8PRS -1 NA seed:cpd11560 MNXM8006 10-methyl-undecanoyl-ACP C23H43N2O8PRS -1 NA seed:cpd11561 MNXM8007 11,12-dihydroxy-(5Z,8Z,14Z)-eicosatrienoate C20H33O4 -1 337.4742 InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/p-1/b8-6-,12-9-,13-10- CCCCC\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC([O-])=O chebi:84031 LRPPQRCHCPFBPE-KROJNAHFSA-M MNXM8008 11,12-methylene-octadecanoyl-[acyl-carrier protein] NA seed:cpd16238 MNXM8009 11beta-prostaglandin F2 C20H33O5 -1 353.4736 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O chebi:85173 PXGPLTODNUVGFL-ZWAKLXPCSA-M MNXM8010 11-methyl-dodecanoyl-ACP C24H45N2O8PRS -1 NA seed:cpd11536 MNXM8011 11-methyl-trans-dodec-2-enoyl-ACP C24H43N2O8PRS -1 NA seed:cpd11535 MNXM8013 12-Deoxyaklanonic acid C21H17O7 -1 381.356 InChI=1S/C21H18O7/c1-2-13(22)9-15(24)18-12(8-16(25)26)7-11-6-10-4-3-5-14(23)17(10)20(27)19(11)21(18)28/h3-5,7,23,28H,2,6,8-9H2,1H3,(H,25,26)/p-1 CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3Cc2cc1CC([O-])=O chebi:31054 GOOWFUBMXUJYPR-UHFFFAOYSA-M MNXM8014 trans-12-hydroxyjasmonate C12H17O4 -1 225.2615 InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-/t9-,10-/m1/s1 OCC\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O chebi:132022 RZGFUGXQKMEMOO-BSANDHCLSA-M MNXM8015 12-methyl-trans-tetra-dec-2-enoyl-ACP C26H47N2O8PRS -1 NA seed:cpd11514 MNXM8016 12-methyl-trans-tridec-2-enoyl-ACP C25H45N2O8PRS -1 NA seed:cpd11564 MNXM8017 12-oxo-cis-10,15-phytodienoate C18H27O3 -1 291.4057 InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3- CC\C=C/CC1C(CCCCCCCC([O-])=O)C=CC1=O metacyc:CPD-729 PMTMAFAPLCGXGK-CLTKARDFSA-M MNXM8019 13-methyl-trans-tetra-dec-2-enoyl-ACP C26H47N2O8PRS -1 NA seed:cpd11539 MNXM8020 13-sophorosyloxydocosanoic acid C34H63O13 -1 679.8568 InChI=1S/C34H64O13/c1-2-3-4-5-9-12-15-18-23(19-16-13-10-7-6-8-11-14-17-20-26(37)38)44-34-32(30(42)28(40)25(22-36)46-34)47-33-31(43)29(41)27(39)24(21-35)45-33/h23-25,27-36,39-43H,2-22H2,1H3,(H,37,38)/p-1/t23?,24-,25-,27-,28-,29+,30+,31-,32-,33+,34-/m1/s1 CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:26723 OAKLJPBSRRDONB-FCILMWLFSA-M MNXM8021 14,15-dihydroxy-(5Z,8Z,11Z)-eicosatrienoate C20H33O4 -1 337.4742 InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,13-10- CCCCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC([O-])=O chebi:84029 SYAWGTIVOGUZMM-ILYOTBPNSA-M MNXM8022 14-methyl-hexa-decanoyl-ACP C28H53N2O8PRS -1 NA seed:cpd11519 MNXM8023 14-methyl-pentadecanoyl-ACP C27H51N2O8PRS -1 NA seed:cpd11569 MNXM8024 14-methyl-trans-hexa-dec-2-enoyl-ACP C28H51N2O8PRS -1 NA seed:cpd11518 MNXM8025 14-methyl-trans-pentadec-2-enoyl-ACP C27H49N2O8PRS -1 NA seed:cpd11568 MNXM8026 15-methyl-hexa-decanoyl-ACP C28H53N2O8PRS -1 NA seed:cpd11544 MNXM8027 15-methyl-trans-hexa-dec-2-enoyl-ACP C28H51N2O8PRS -1 NA seed:cpd11543 MNXM8028 15beta-hydroxyprogesterone C21H30O3 0 330.4611 InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20+,21-/m1/s1 [H][C@@]12[C@H](O)C[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:59418 LEWIUXKKQXGQRR-XCEZYFHXSA-N MNXM8029 17alpha-hydroxypregn-5-ene-3,20-dione C21H30O3 0 330.4611 InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,16-18,24H,5-12H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C chebi:63843 RCFJDVCRANOZEL-CEGNMAFCSA-N MNXM8031 1D-myo-inositol 2-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4+,5-,6+ O[C@H]1[C@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O chebi:84142 INAPMGSXUVUWAF-QWBQGLJISA-L MNXM8033 2',7-dihydroxy-4',5'-dimethoxyisoflavone C17H13O6 -1 313.2821 InChI=1S/C17H14O6/c1-21-15-6-11(13(19)7-16(15)22-2)12-8-23-14-5-9(18)3-4-10(14)17(12)20/h3-8,18-19H,1-2H3/p-1 COc1cc(O)c(cc1OC)-c1coc2cc([O-])ccc2c1=O seed:cpd25722 UYOJEKMKWXYOEQ-UHFFFAOYSA-M MNXM8036 2,2',6,6'-tetranitro-4,4'-azoxytoluene C14H10N6O9 0 406.264 InChI=1S/C14H10N6O9/c1-7-11(17(22)23)3-9(4-12(7)18(24)25)15-16(21)10-5-13(19(26)27)8(2)14(6-10)20(28)29/h3-6H,1-2H3/b16-15- Cc1c(cc(cc1N(=O)=O)N=N(=O)c1cc(c(C)c(c1)N(=O)=O)N(=O)=O)N(=O)=O chebi:19279 JZBHIQAXJAFHNP-NXVVXOECSA-N MNXM8037 2,2'-dioxospirilloxanthin C42H56O4 0 624.8916 InChI=1S/C42H56O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC chebi:64793 MNKGOUOMGDXWPK-YDDLGYPNSA-N MNXM8039 2,3,5-trichloromaleylacetic acid C6HCl3O5 -2 259.429 InChI=1S/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/p-2/b2-1- [O-]C(=O)C(Cl)C(=O)C(\Cl)=C(\Cl)C([O-])=O chebi:19297 ADCWUQBAGPEBME-UPHRSURJSA-L MNXM8040 CPD-11951 C7H5O3SR 0 Oc1cccc(C(=O)S*)c1O metacyc:CPD-11951 MNXM8043 2,5-dichloro-3-methyl-muconate C7H4Cl2O4 -2 223.011 InChI=1S/C7H6Cl2O4/c1-3(5(9)7(12)13)2-4(8)6(10)11/h2H,1H3,(H,10,11)(H,12,13)/p-2/b4-2+,5-3+ [H]\C(\C(\C)=C(\Cl)C([O-])=O)=C(/Cl)C([O-])=O seed:cpd22849 VZTAXNZJLYAMBI-ZUVMSYQZSA-L MNXM8044 Dmhptcoa C30H48N7O17P3S -4 NA bigg:dmhptcoa NA MNXM8046 2,6-dichlorophenol C6H3Cl2O -1 161.994 InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H/p-1 [O-]c1c(Cl)cccc1Cl chebi:28457 HOLHYSJJBXSLMV-UHFFFAOYSA-M MNXM8048 2-[2-O-(alpha-D-mannopyranosyl)-(1->2)-alpha-D-glucopyranosyl]-D-glycerate C15H25O14 -1 429.3511 InChI=1S/C15H26O14/c16-1-4-7(19)9(21)11(23)14(26-4)29-12-10(22)8(20)5(2-17)27-15(12)28-6(3-18)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/p-1/t4-,5-,6?,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1 OCC(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O metacyc:CPD-13015 YYJFQOMCNVLANJ-DQQOLVOXSA-M MNXM8051 2-amino-4-[5-(2-amino-2-carboxylatoethyl)-2-hydroxyphenyl]pentanedioate C14H17N2O7 -1 325.2945 InChI=1S/C14H18N2O7/c15-9(13(20)21)4-6-1-2-11(17)7(3-6)8(12(18)19)5-10(16)14(22)23/h1-3,8-10,17H,4-5,15-16H2,(H,18,19)(H,20,21)(H,22,23)/p-1 [NH3+]C(CC(C([O-])=O)c1cc(CC([NH3+])C([O-])=O)ccc1O)C([O-])=O seed:cpd23263 UEPMVCTWIQPSTP-UHFFFAOYSA-M MNXM8052 (2Z,4E)-2-amino-5-methyl-muconate semialdehyde C7H9NO3 0 155.1513 InChI=1S/C7H9NO3/c1-5(4-9)2-3-6(8)7(10)11/h2-4H,8H2,1H3,(H,10,11)/b5-2+,6-3- [H]C(=O)C(\C)=C\C=C(/[NH3+])C([O-])=O metacyc:CPD-9148 RJEIXJLDJPPFTI-JGJYBARTSA-N MNXM8053 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol 0 NA seed:cpd16763 MNXM8054 2-chloro-3-methyl-dienelactone C7H4ClO4 -1 187.558 InChI=1S/C7H5ClO4/c1-3-4(2-5(9)10)12-7(11)6(3)8/h2H,1H3,(H,9,10)/p-1/b4-2+ [H]\C(C([O-])=O)=C1/OC(=O)C(Cl)=C1C seed:cpd22847 QSJKYXQBAJXGNN-DUXPYHPUSA-M MNXM8055 2-chloro-3-methyl-maleylacetate C7H5ClO5 -2 204.566 InChI=1S/C7H7ClO5/c1-3(6(8)7(12)13)4(9)2-5(10)11/h2H2,1H3,(H,10,11)(H,12,13)/p-2/b6-3+ C\C(=C(/Cl)C([O-])=O)C(=O)CC([O-])=O seed:cpd22846 DIVQZDMOIKAXFC-ZZXKWVIFSA-L MNXM8056 2-chloro-4-methyl-cis,cis-muconate C7H5ClO4 -2 188.566 InChI=1S/C7H7ClO4/c1-4(3-6(9)10)2-5(8)7(11)12/h2-3H,1H3,(H,9,10)(H,11,12)/p-2/b4-3-,5-2+ [H]\C(=C(/C)\C(\[H])=C(\Cl)C([O-])=O)C([O-])=O seed:cpd22752 RPZYZLTUMGKDMA-YMDHRIDOSA-L MNXM8057 2-chlorophenol C6H5ClO 0 128.556 InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H Oc1ccccc1Cl chebi:47083 ISPYQTSUDJAMAB-UHFFFAOYSA-N MNXM8059 3-deacetyl-3-(1-hydroxyethyl)bacteriochlorophyllide a C35H36MgN4O6 -2 632.99 InChI=1S/C35H39N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,18-20,40H,8-10H2,1-7H3,(H3,36,37,38,39,41,42,43);/q-1;+2/p-3/t14-,15+,18?,19-,20+;/m1./s1 CC[C@@H]1[C@@H](C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C(C)O)c1=C2 chebi:90791 SKJGCVZHIGFNAI-RFWPBIQDSA-K MNXM8061 2-Hexadecenoyl-[acyl-carrier protein] NA seed:cpd12529 MNXM8063 2-all-trans-hexaprenylphenol C36H54O 0 502.8134 InChI=1S/C36H54O/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)27-28-35-25-8-9-26-36(35)37/h8-9,15,17,19,21,23,25-27,37H,10-14,16,18,20,22,24,28H2,1-7H3/b30-17+,31-19+,32-21+,33-23+,34-27+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O chebi:1110 SWYAYSXDWCPYPJ-DUBIXASGSA-N MNXM8064 2-Hydroxy-3-chloropenta-2,4-dienoate C5H4ClO3 -1 147.537 InChI=1S/C5H5ClO3/c1-2-3(6)4(7)5(8)9/h2,7H,1H2,(H,8,9)/p-1/b4-3- O\C(C([O-])=O)=C(/Cl)C=C chebi:1121 XZOBUTBZRFDQBU-ARJAWSKDSA-M MNXM8065 2-hydroxy-4-methylthiobutanoate C5H9O3S -1 149.189 InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1 CSCCC(O)C([O-])=O seed:cpd22694 ONFOSYPQQXJWGS-UHFFFAOYSA-M MNXM8066 2-keto-D-xylose C5H8O5 0 148.114 InChI=1S/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5-/m1/s1 [H][C@@](O)(CO)[C@]([H])(O)C(=O)C=O chebi:46675 VDSAQEDKJUSZPS-RFZPGFLSSA-N MNXM8067 2-methoxy-6-(all-trans-heptaprenyl)phenol C42H64O2 0 600.9564 InChI=1S/C42H64O2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)31-32-40-29-16-30-41(44-9)42(40)43/h16-17,19,21,23,25,27,29-31,43H,10-15,18,20,22,24,26,28,32H2,1-9H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-31+ COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O chebi:84521 YWVPPRXIDDCHCQ-CUHBLUQCSA-N MNXM8068 2-methoxy-6-(all-trans-nonaprenyl)phenol C52H80O2 0 737.1904 InChI=1S/C52H80O2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)39-40-50-37-20-38-51(54-11)52(50)53/h20-21,23,25,27,29,31,33,35,37-39,53H,12-19,22,24,26,28,30,32,34,36,40H2,1-11H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+ COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O chebi:84522 XRYXRAOXVPWHHK-SSRAZKMSSA-N MNXM8069 2-methylpropanenitrile C4H7N 0 69.1051 InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3 CC(C)C#N chebi:28638 LRDFRRGEGBBSRN-UHFFFAOYSA-N MNXM8070 2-nitrobenzoate C7H4NO4 -1 166.1115 InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/p-1 [O-]C(=O)c1ccccc1[N+]([O-])=O chebi:25619 SLAMLWHELXOEJZ-UHFFFAOYSA-M MNXM8071 non-2-enal C9H16O 0 140.2227 InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+ [H]C(=O)C([H])=C([H])CCCCCC chebi:61726 BSAIUMLZVGUGKX-BQYQJAHWSA-N MNXM8072 2-O-digalloyl-1,3,4,6-tetra-O-beta-D-galloylglucose C48H35O30 -1 1091.774 InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-44(68)16-5-24(53)35(62)25(54)6-16)40(76-45(69)17-7-26(55)36(63)27(56)8-17)41(48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18)77-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15/h1-12,32,39-41,48-65H,13H2/p-1/t32-,39-,40+,41-,48+/m1/s1 [H][C@]1(COC(=O)c2cc(O)c(O)c(O)c2)O[C@@]([H])(OC(=O)c2cc(O)c(O)c(O)c2)[C@]([H])(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@@]([H])(OC(=O)c2cc(O)c(O)c(O)c2)[C@]1([H])OC(=O)c1cc(O)c(O)c(O)c1 seed:cpd25508 STYWZBSDQCXNQL-YHNAUUMRSA-M MNXM8074 4-Carboxy-2-oxo-4-pentanoate C6H4O5 -2 156 NA seed:cpd03482 MNXM8075 2-(2-methylidenecyclopropyl)-2-oxoacetate C6H5O3 -1 125.1026 InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)/p-1 [O-]C(=O)C(=O)C1CC1=C seed:cpd25807 IZYQYTLECIJWMX-UHFFFAOYSA-M MNXM8077 20-carboxy-leukotriene B4 C20H28O6 -2 364.4338 InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/p-2/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 O[C@@H](CCCC([O-])=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC([O-])=O chebi:90722 SXWGPVJGNOLNHT-VFLUTPEKSA-L MNXM8079 24-methyldesmosterol C28H46O 0 398.6642 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,20,22-26,29H,7-8,10-17H2,1-6H3/t20-,22+,23?,24?,25?,26?,27+,28-/m1/s1 [H][C@@](C)(CCC(C)=C(C)C)C1([H])CCC2([H])C3([H])CC=C4C[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C seed:cpd24469 YTFTXKBJICNYCV-USKFMSNWSA-N MNXM8080 26,27-dehydrozymosterol C27H42O 0 382.6218 InChI=1S/C27H42O/c1-18(5-4-6-19-7-8-19)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,2)25(22)14-16-27(23,24)3/h6,18,20-21,23-24,28H,4-5,7-17H2,1-3H3 CC(CCC=C1CC1)C1CCC2C3=C(CCC12C)C1(C)CCC(O)CC1CC3 seed:cpd23274 PARCYOHVCUKSCA-UHFFFAOYSA-N MNXM8081 2R-HYDROPEROXY-FATTY-ACIDS NA seed:cpd21989 MNXM8082 Acnacngal14acglcgalgluside hs C66H111N4O38RCO NA bigg:acnacngal14acglcgalgluside_hs MNXM8083 3'-iodothyronamine C14H15INO2 1 356.1783 InChI=1S/C14H14INO2/c15-13-9-12(5-6-14(13)17)18-11-3-1-10(2-4-11)7-8-16/h1-6,9,17H,7-8,16H2/p+1 [NH3+]CCc1ccc(Oc2ccc(O)c(I)c2)cc1 seed:cpd23699 HCYGDNGLWSZCCA-UHFFFAOYSA-O MNXM8085 3'-T1 C15H14INO4 0 399.1804 InChI=1S/C15H14INO4/c16-12-8-11(5-6-14(12)18)21-10-3-1-9(2-4-10)7-13(17)15(19)20/h1-6,8,13,18H,7,17H2,(H,19,20)/t13-/m0/s1 [H][C@]([NH3+])(Cc1ccc(Oc2ccc(O)c(I)c2)cc1)C([O-])=O seed:cpd23696 RUIUIJSMLKJUDC-ZDUSSCGKSA-N MNXM8086 3'-Phosphomononucleotides C5H9O7PR -1 NA seed:cpd02251 MNXM8088 3,24-dioxocholest-4-en-26-oyl-CoA C48H70N7O19P3S -4 1174.093 InChI=1S/C48H74N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-33,35,38-40,44,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t26-,27?,30+,31-,32+,33+,35?,38?,39?,40?,44?,47+,48-/m1/s1 [H][C@@](C)(CCC(=O)C([H])(C)C(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])C([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1([H])OC([H])(n2cnc3c(N)ncnc23)C([H])(O)C1([H])OP([O-])([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C seed:cpd24001 ZVFUUGBGZMBUAN-SIGSPYNCSA-J MNXM8089 3,3',5'-triiodothyronamine C14H13I3NO2 1 607.9714 InChI=1S/C14H12I3NO2/c15-10-5-8(3-4-18)1-2-13(10)20-9-6-11(16)14(19)12(17)7-9/h1-2,5-7,19H,3-4,18H2/p+1 [NH3+]CCc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1 seed:cpd23705 UUAAZUKOEVNCRA-UHFFFAOYSA-O MNXM8090 [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID C14H8I3O4 -1 620.9249 InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)/p-1 Oc1ccc(Oc2c(I)cc(CC([O-])=O)cc2I)cc1I chebi:40021 UOWZUVNAGUAEQC-UHFFFAOYSA-M MNXM8091 3,3',5-triiodothyronamine C14H13I3NO2 1 607.9714 InChI=1S/C14H12I3NO2/c15-10-7-9(1-2-13(10)19)20-14-11(16)5-8(3-4-18)6-12(14)17/h1-2,5-7,19H,3-4,18H2/p+1 [NH3+]CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 seed:cpd23704 KIXGKGGCXPSNDX-UHFFFAOYSA-O MNXM8094 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate C6H7O30P8 -13 806.899 InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m0/s1 OP([O-])(=O)OP([O-])(=O)O[C@H]1[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O chebi:62924 HHQOOERQSFJGEP-ZSIQDKGESA-A MNXM8095 3,5-Diiodothyronine C15H13I2NO4 0 525.077 InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) [NH3+]C(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C([O-])=O chebi:89575 ZHSOTLOTTDYIIK-UHFFFAOYSA-N MNXM8096 3,6-Dihydronicotinic acid C6H6NO2 -1 124.1179 InChI=1S/C6H7NO2/c8-6(9)5-2-1-3-7-4-5/h1-2,4-5H,3H2,(H,8,9)/p-1 [O-]C(=O)C1C=CCN=C1 chebi:80653 PPOLBRYFPXVWHY-UHFFFAOYSA-M MNXM8097 3,7-dimethyluric acid C7H8N4O3 0 196.1634 InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14) Cn1c2c([nH]c1=O)n(C)c(=O)[nH]c2=O chebi:68531 HMLZLHKHNBLLJD-UHFFFAOYSA-N MNXM8098 3,N(4)-ethenocytosine C6H5N3O 0 135.1234 InChI=1S/C6H5N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-4H,(H,8,10) O=c1[nH]ccc2nccn12 chebi:29147 GICKXGZWALFYHZ-UHFFFAOYSA-N MNXM8099 3-5-Dihydroxy-Flavanones C15H12O4 0 256 NA seed:cpd21993 MNXM8100 3-amino-2,3-dideoxy-scyllo-inosose C6H12NO4 1 162.1632 InChI=1S/C6H11NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-6,9-11H,1,7H2/p+1/t2-,4+,5-,6-/m0/s1 [NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:65002 FSUGCKMUTGKWIE-YGIVHSIPSA-O MNXM8101 3-(aminomethyl)indole C9H11N2 1 147.1965 InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2/p+1 [NH3+]Cc1c[nH]c2ccccc12 chebi:136514 JXYGLMATGAAIBU-UHFFFAOYSA-O MNXM8103 3-chlorobenzaldehyde C7H5ClO 0 140.567 InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H Clc1cccc(C=O)c1 seed:cpd22765 SRWILAKSARHZPR-UHFFFAOYSA-N MNXM8104 3-chlorobenzyl alcohol C7H7ClO 0 142.583 InChI=1S/C7H7ClO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2 OCc1cccc(Cl)c1 seed:cpd22764 ZSRDNPVYGSFUMD-UHFFFAOYSA-N MNXM8106 3-demethylubiquinol-6 C38H58O4 0 578.8647 InChI=1S/C38H58O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,39-41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+ COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O chebi:64253 ZQXNZNKHQXLVCV-HGJBZHBGSA-N MNXM8109 3-deoxyoctulosonyllipopolysaccharide C8H13O8R chebi:20011 MNXM8110 3-dimethylsulfoniopropionaldehyde C5H11OS 1 119.205 InChI=1S/C5H11OS/c1-7(2)5-3-4-6/h4H,3,5H2,1-2H3/q+1 C[S+](C)CCC=O chebi:74027 OISJAAYQHIBAQP-UHFFFAOYSA-N MNXM8112 4-hydroxy-3-all-trans-heptaprenylbenzoate C42H61O3 -1 613.9325 InChI=1S/C42H62O3/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(42(44)45)29-30-41(39)43/h15,17,19,21,23,25,27,29-31,43H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,44,45)/p-1/b33-17+,34-19+,35-21+,36-23+,37-25+,38-27+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O chebi:84496 PEMFGDIFKKXFRG-PYHSYOTJSA-M MNXM8113 3-hydroxy-C22-CoA 0 NA seed:cpd16773 MNXM8114 3-hydroxyacyl-acp NA seed:cpd16594 MNXM8115 3-Hydroxyethylbacteriochlorophyllide a C35H40MgN4O6 2 637.019 InChI=1S/C35H40N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,18-20,31,40H,8-10H2,1-7H3,(H3,36,37,38,39,41,42,43);/q;+2/t14?,15-,18?,19?,20-,31+;/m0./s1 [Mg++].[H]C(C)(O)c1c(C)c2cc3[nH]c(c4c5nc(cc6[nH+]c(cc1[n-]2)C([H])(C)C6([H])CC)c(C)c5C(=O)[C@]4([H])C(=O)OC)[C@@]([H])(CCC(O)=O)[C@]3([H])C seed:cpd19423 NYDYYMZNENQZAP-OFTKYRGTSA-N MNXM8116 3-hydroxylubimin C15H24O3 0 252.3493 InChI=1S/C15H24O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h8,10-14,17-18H,1,4-7H2,2-3H3/t10-,11-,12-,13-,14-,15+/m1/s1 C[C@@H]1[C@@H](O)[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C chebi:85160 YIGYYGXJIDAEOF-OJVARPOJSA-N MNXM8117 3-hydroxypropyl-glucosinolate C10H18NO10S2 -1 377 InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-5(4-13)7(14)8(15)9(16)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+/CRV:23.6 NA seed:cpd22018 NA MNXM8118 Vanilpyruvic acid C10H9O5 -1 209.176 InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)/p-1 COc1cc(CC(=O)C([O-])=O)ccc1O chebi:88402 YGQHQTMRZPHIBB-UHFFFAOYSA-M MNXM8119 3-Methylbutyraldehyde oxime C5H11NO 0 101.1469 InChI=1S/C5H11NO/c1-5(2)3-4-6-7/h4-5,7H,3H2,1-2H3/b6-4+ CC(C)C\C=N\O chebi:80990 JAUPRNSQRRCCRR-GQCTYLIASA-N MNXM8120 3-Octaprenyl-4-hydroxybenzoate (5 repeating units) C37H53O3 -1 545 NA seed:cpd15208 MNXM8121 3-oxo-24-ethyl-cholest-5-ene C29H48O 0 412.6908 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,24-27H,7-9,11-18H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 [H][C@@](CC)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)C seed:cpd24045 KYOFIJXMVNQYFC-XJZKHKOHSA-N MNXM8125 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA C45H66N7O20P3S -4 1150.029 InChI=1S/C45H70N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h16,21-23,26-31,34,36-38,42,54-55,58-59H,6-15,17-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 [H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C chebi:132977 KJGXHAKCKWIECY-FMNMLSRDSA-J MNXM8126 3-oxo-cholest-4,24-dien-26-oyl-CoA C48H70N7O18P3S -4 1158.094 InChI=1S/C48H74N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h9,22,25-27,31-35,38-40,44,58-59H,7-8,10-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/b28-9+/t27-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 [H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:86414 GPXOWXUADRQDFI-HFKOAXHOSA-J MNXM8127 (25S)-3-oxocholest-4-en-26-oyl-CoA C48H72N7O18P3S -4 1160.11 InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 [H][C@@](C)(CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:83819 QHTNQHCVKNUPEI-ZAXAEIALSA-J MNXM8128 3-phenylpropanoyl-CoA C30H40N7O17P3S -4 895.664 InChI=1S/C30H44N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-7,16-17,19,23-25,29,40-41H,8-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t19-,23-,24-,25+,29-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCc1ccccc1 chebi:85676 HYSDRCZPYSOWME-FUEUKBNZSA-J MNXM8129 3-Phosphomonucleotides NA seed:cpd22053 MNXM8130 3alpha,20alpha,21-Trihydroxy-5beta-pregnan-11-one C21H34O4 0 350.4923 InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,18-19,22-23,25H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,18+,19-,20+,21+/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C)[C@@H](O)CO kegg:C05483 NGYONPIMXAHRCT-ZRQOLJPNSA-N MNXM8131 Cholcoas C48H76N7O20P3S -4 NA bigg:cholcoas NA MNXM8132 3beta-hydroxy-Delta(5)-steroid chebi:1722 MNXM8133 Hretn C20H27O3 -1 NA bigg:hretn NA MNXM8135 4,4',6,6'-tetranitro-2,2'-azoxytoluene C14H10N6O9 0 406.264 InChI=1S/C14H10N6O9/c1-7-11(3-9(17(22)23)5-13(7)19(26)27)15-16(21)12-4-10(18(24)25)6-14(8(12)2)20(28)29/h3-6H,1-2H3/b16-15- Cc1c(cc(cc1N(=O)=O)N(=O)=O)N=N(=O)c1cc(cc(c1C)N(=O)=O)N(=O)=O chebi:20260 CSQSPVBKKCHHDS-NXVVXOECSA-N MNXM8136 4,5-Chrysenedicarboxylate C20H10O4 -2 314.2921 InChI=1S/C20H12O4/c21-19(22)15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(23)24)18(14)17(11)15/h1-10H,(H,21,22)(H,23,24)/p-2 [O-]C(=O)c1cccc2ccc3c4ccccc4cc(C([O-])=O)c3c12 chebi:81628 QBOGQZZZDOFBTQ-UHFFFAOYSA-L MNXM8138 Dmnoncrn C18H37NO4 0 NA bigg:dmnoncrn NA MNXM8139 4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoate methyl ester C10H18NO3 1 200.2543 InChI=1S/C10H17NO3/c1-11-4-3-8(7-11)5-9(12)6-10(13)14-2/h8H,3-7H2,1-2H3/p+1 COC(=O)CC(=O)CC1CC[NH+](C)C1 seed:cpd25832 WSIQDXJPYUPREA-UHFFFAOYSA-O MNXM8142 4-coumaroyl-4'-hydroxyphenyllactate C18H15O6 -1 327.3086 InChI=1S/C18H16O6/c19-14-6-1-12(2-7-14)5-10-17(21)24-16(18(22)23)11-13-3-8-15(20)9-4-13/h1-10,16,19-20H,11H2,(H,22,23)/p-1/b10-5+/t16-/m1/s1 [H]\C(=C(\[H])c1ccc(O)cc1)C(=O)O[C@]([H])(Cc1ccc(O)cc1)C([O-])=O seed:cpd24674 LVPGCTXCBGXZHO-ZWIJEDICSA-M MNXM8144 4-hydroxybutylglucosinolate C11H20NO10S2 -1 391 InChI=1S/C11H21NO10S2/c13-4-2-1-3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(5-14)21-11/h6,8-11,13-17H,1-5H2,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+/m1/s1/CRV:24.6 NA seed:cpd26623 NA MNXM8145 4-Methyl-3-oxoadipate C7H8O5 -2 172.1365 InChI=1S/C7H10O5/c1-4(2-6(9)10)5(8)3-7(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 CC(CC([O-])=O)C(=O)CC([O-])=O chebi:81663 HKHNBKNLBZMXIV-UHFFFAOYSA-L MNXM8146 4-methyl-3-oxoadipyl-CoA C28H39N7O20P3S -5 918.633 InChI=1S/C28H44N7O20P3S/c1-14(8-18(38)39)15(36)9-19(40)59-7-6-30-17(37)4-5-31-26(43)23(42)28(2,3)11-52-58(49,50)55-57(47,48)51-10-16-22(54-56(44,45)46)21(41)27(53-16)35-13-34-20-24(29)32-12-33-25(20)35/h12-14,16,21-23,27,41-42H,4-11H2,1-3H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t14?,16-,21-,22-,23+,27-/m1/s1 CC(CC([O-])=O)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 metacyc:CPD-10832 OWLTYHQJECVUBE-RXHYMOQPSA-I MNXM8147 4-methyl-hexanoyl-ACP C18H33N2O8PRS -1 NA seed:cpd11499 MNXM8148 4-methyl-pentanoyl-ACP C17H31N2O8PRS -1 NA seed:cpd11549 MNXM8149 4-methyl-trans-hex-2-enoyl-ACP C18H31N2O8PRS -1 NA seed:cpd11498 MNXM8150 4-methyl-trans-pent-2-enoyl-ACP C17H29N2O8PRS -1 NA seed:cpd11548 MNXM8151 4-nitrobenzaldehyde C7H5NO3 0 151.1195 InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H [H]C(=O)c1ccc(cc1)[N+]([O-])=O chebi:66926 BXRFQSNOROATLV-UHFFFAOYSA-N MNXM8152 4-nitrobenzoic acid C7H4NO4 -1 166.1115 InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1 [O-]C(=O)c1ccc(cc1)[N+]([O-])=O chebi:262350 OTLNPYWUJOZPPA-UHFFFAOYSA-M MNXM8153 4-nitrobenzyl alcohol C7H7NO3 0 153.1354 InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2 OCc1ccc(cc1)[N+]([O-])=O chebi:41214 JKTYGPATCNUWKN-UHFFFAOYSA-N MNXM8154 4alpha-methyl-5alpha-cholesta-7,24-dien-3beta-ol C28H46O 0 398.6642 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,10,19-20,22-26,29H,7,9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C metacyc:CPD-12860 MUPKQZRBZSOULX-SPONXPENSA-N MNXM8155 (S)-5'-oxoaverantin C20H17O8 -1 385.3447 InChI=1S/C20H18O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-7,12,22-25,28H,2-4H2,1H3/p-1/t12-/m0/s1 CC(=O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O chebi:77933 JJDSVOQKAOJVOK-LBPRGKRZSA-M MNXM8159 5,6-DHET C20H33O4 -1 337.4742 InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12- CCCCC\C=C/C\C=C/C\C=C/CC(O)C(O)CCCC([O-])=O chebi:63974 GFNYAPAJUNPMGH-QNEBEIHSSA-M MNXM8160 5,6-epoxy-3-hydroxy-12'-apo-beta-caroten-12'-al C27H36O3 0 408.5729 InChI=1S/C27H36O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-18,24,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14- [H]\C(C=O)=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(/C)\C(\[H])=C(/[H])C12OC1(C)CC(O)CC2(C)C seed:cpd24748 QZOYIQGWDBXSHB-XLGKAWHDSA-N MNXM8162 5-chloro-2-methyl-dienelactone C7H4ClO4 -1 187.558 InChI=1S/C7H5ClO4/c1-3-2-4(12-7(3)11)5(8)6(9)10/h2H,1H3,(H,9,10)/p-1/b5-4- CC1=C\C(OC1=O)=C(\Cl)C([O-])=O seed:cpd22844 XYOSONPHVWTSJL-PLNGDYQASA-M MNXM8163 5-chloro-2-methyl-maleylacetate C7H5ClO5 -2 204.566 InChI=1S/C7H7ClO5/c1-3(6(10)11)2-4(9)5(8)7(12)13/h2,5H,1H3,(H,10,11)(H,12,13)/p-2/b3-2- [H]\C(=C(/C)C([O-])=O)C(=O)C(Cl)C([O-])=O seed:cpd22845 MSSBQQMQTYJNHE-IHWYPQMZSA-L MNXM8164 5-chloro-3-methylcatechol C7H7ClO2 0 158.582 InChI=1S/C7H7ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9-10H,1H3 Cc1cc(Cl)cc(O)c1O chebi:28288 DEMKYMVOIBWYAM-UHFFFAOYSA-N MNXM8165 5-chloro-4-hydroxy-2-oxopentanoic acid C5H6ClO4 -1 165.552 InChI=1S/C5H7ClO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2H2,(H,9,10)/p-1 OC(CCl)CC(=O)C([O-])=O chebi:74044 FHWPHVIGZZAXIQ-UHFFFAOYSA-M MNXM8166 5-chloro-L-tryptophan C11H11ClN2O2 0 238.67 InChI=1S/C11H11ClN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1 [H][C@]([NH3+])(Cc1c[nH]c2ccc(Cl)cc12)C([O-])=O seed:cpd23222 TUKKZLIDCNWKIN-VIFPVBQESA-N MNXM8167 5-chloromaleylacetate C6H3ClO5 -2 190.539 InChI=1S/C6H5ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h1-2,5H,(H,9,10)(H,11,12)/p-2/b2-1- [H]\C(=C(/[H])C(=O)C(Cl)C([O-])=O)C([O-])=O seed:cpd22748 SCSZJXOTAAUHEL-UPHRSURJSA-L MNXM8168 5-chloro-3,4-dihydroxybenzoate C7H4ClO4 -1 187.558 InChI=1S/C7H5ClO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,9-10H,(H,11,12)/p-1 Oc1cc(cc(Cl)c1O)C([O-])=O seed:cpd22895 GGUNECQLDCNDDY-UHFFFAOYSA-M MNXM8170 (6S)-5-formyl-tetrahydrofolate di-L-glutamate C25H27N8O10 -3 599.5311 InChI=1S/C25H30N8O10/c26-25-31-20-19(22(39)32-25)33(11-34)14(10-28-20)9-27-13-3-1-12(2-4-13)21(38)30-16(24(42)43)5-7-17(35)29-15(23(40)41)6-8-18(36)37/h1-4,11,14-16,27H,5-10H2,(H,29,35)(H,30,38)(H,36,37)(H,40,41)(H,42,43)(H4,26,28,31,32,39)/p-3/t14-,15-,16-/m0/s1 [H]C(=O)N1c2c(NC[C@]1([H])CNc1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)nc(N)[nH]c2=O metacyc:CPD-17113 QZHOZGNCYBQAQZ-JYJNAYRXSA-K MNXM8173 5-Hydroxytryptophol C10H11NO2 0 177.1998 InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2 OCCc1c[nH]c2ccc(O)cc12 chebi:89825 KQROHCSYOGBQGJ-UHFFFAOYSA-N MNXM8174 5-methoxyindoleacetaldehyde C11H11NO2 0 189.2105 InChI=1S/C11H11NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,5-7,12H,4H2,1H3 COc1ccc2[nH]cc(CC=O)c2c1 seed:cpd23194 XVHHCGDXCDKKLH-UHFFFAOYSA-N MNXM8175 5-methyl-hexanoyl-ACP C18H33N2O8PRS -1 NA seed:cpd11524 MNXM8176 5-methyl-trans-hex-2-enoyl-ACP C18H31N2O8PRS -1 NA seed:cpd11523 MNXM8177 5-methylthiopentylhydroximate C6H12NOS2 -1 178.296 InChI=1S/C6H13NOS2/c1-10-5-3-2-4-6(9)7-8/h8H,2-5H2,1H3,(H,7,9)/p-1 CSCCCCC([S-])=NO seed:cpd26636 UDHXDZYDFAVOEH-UHFFFAOYSA-M MNXM8179 5'-phosphopolynucleotide (C5H8O6PR)n.C10H18O13P2R2 0 chebi:1981 MNXM8181 5adtststeroneglc C25H38O8 0 NA bigg:5adtststeroneglc NA MNXM8184 5alpha-cholest-8-en-3-one C27H44O 0 384.6377 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,23-24H,6-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@]1([H])CC3)[C@H](C)CCCC(C)C chebi:87056 RZSXSHNNQBIPTL-ZSBATXSLSA-N MNXM8186 6,8-dihydroxypurine C5H6N4O2 0 154.1267 InChI=1S/C5H6N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h6H,1H2,(H,7,10)(H2,8,9,11) Oc1nc2c(NC[NH+]=C2[O-])[nH]1 seed:cpd25529 UFOMXOFPHORATB-UHFFFAOYSA-N MNXM8188 3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylate C14H14N2O8 -2 338.2707 InChI=1S/C14H16N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,10,16-17H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p-2 [NH3+]C(CC1=CC2=C(NC(CC2C([O-])=O)C([O-])=O)C(=O)C1O)C([O-])=O seed:cpd23266 ARIITYRKDPOGKE-UHFFFAOYSA-L MNXM8189 6-alpha-maltosylglucose C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)18(32-4)34-15-5(2-20)33-17(14(28)11(15)25)30-3-6-8(22)9(23)12(26)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16?,17+,18-/m1/s1 [H]C1(O)O[C@]([H])(CO[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O chebi:28191 QSESWLKFTMBIPZ-UCFFOQEWSA-N MNXM8191 4-(6-hydroxypyridin-3-yl)-4-oxobutanoate C9H8NO4 -1 194.1647 InChI=1S/C9H9NO4/c11-7(2-4-9(13)14)6-1-3-8(12)10-5-6/h1,3,5H,2,4H2,(H,10,12)(H,13,14)/p-1 Oc1ccc(cn1)C(=O)CCC([O-])=O chebi:66893 OMAJIMAYOJBLJF-UHFFFAOYSA-M MNXM8193 6-kestotriose C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O chebi:64833 ODEHMIGXGLNAKK-OESPXIITSA-N MNXM8194 6-methyl-heptanoyl-ACP C19H35N2O8PRS -1 NA seed:cpd11553 MNXM8195 6-methyl-octanoyl-ACP C20H37N2O8PRS -1 NA seed:cpd11503 MNXM8196 6-methyl-trans-hept-2-enoyl-ACP C19H33N2O8PRS -1 NA seed:cpd11552 MNXM8197 6-methyl-trans-oct-2-enoyl-ACP C20H35N2O8PRS -1 NA seed:cpd11502 MNXM8198 6-methylthiohexylhydroximate C7H14NOS2 -1 192.323 InChI=1S/C7H15NOS2/c1-11-6-4-2-3-5-7(10)8-9/h9H,2-6H2,1H3,(H,8,10)/p-1 CSCCCCCC([S-])=NO seed:cpd26637 HZGWSMQRHPTXFL-UHFFFAOYSA-M MNXM8199 a 6-acetyl-beta-D-galactoside C8H13O7R 0 CC(=O)OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O chebi:28250 MNXM8201 6-Thiourate C5H4N4O2S 0 184.176 InChI=1S/C5H4N4O2S/c10-4-6-1-2(7-4)8-5(11)9-3(1)12/h(H4,6,7,8,9,10,11,12) O=c1[nH]c2[nH]c(=O)[nH]c(=S)c2[nH]1 chebi:80608 SXHQUGJSTGOXMD-UHFFFAOYSA-N MNXM8202 6beta,17beta-dihydroxyandrost-4-en-3-one C19H28O3 0 304.4238 InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](O)C2=CC(=O)CC[C@]12C chebi:34477 XSEGWEUVSZRCBC-ZVBLRVHNSA-N MNXM8203 6G-kestotriose C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 [H][C@]1(CO)O[C@@](CO)(OC[C@@]2([H])O[C@]([H])(O[C@]3(CO)O[C@]([H])(CO)[C@@]([H])(O)[C@]3([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@@]([H])(O)[C@]1([H])O seed:cpd22200 HQFMTRMPFIZQJF-OESPXIITSA-N MNXM8204 7,12-dimethyltetraphene C20H16 0 256.341 InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3 Cc1c2ccccc2c(C)c2c1ccc1ccccc21 chebi:254496 ARSRBNBHOADGJU-UHFFFAOYSA-N MNXM8205 7,9,12-Decaketide intermediate 3 C20H19O8SR 0 CC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*] chebi:81678 MNXM8206 Xoltri24 C27H46O3 0 NA bigg:xoltri24 NA MNXM8207 7-carboxyheptanoyl-coa C30H41N7O19P3S -3 928 NA seed:cpd16652 MNXM8208 isoflavone 7-O-beta-D-glucoside C21H20O8 0 400.3787 InChI=1S/C21H20O8/c22-9-16-18(24)19(25)20(26)21(29-16)28-12-6-7-13-15(8-12)27-10-14(17(13)23)11-4-2-1-3-5-11/h1-8,10,16,18-22,24-26H,9H2/t16-,18-,19+,20-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccccc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:18174 CHVBPFQVSIWBOU-QNDFHXLGSA-N MNXM8209 7-methyl-octanoyl-ACP C20H37N2O8PRS -1 NA seed:cpd11528 MNXM8210 7-methyl-trans-oct-2-enoyl-ACP C20H35N2O8PRS -1 NA seed:cpd11527 MNXM8211 7-methylthioheptylhydroximate C8H16NOS2 -1 206.349 InChI=1S/C8H17NOS2/c1-12-7-5-3-2-4-6-8(11)9-10/h10H,2-7H2,1H3,(H,9,11)/p-1 CSCCCCCCC([S-])=NO seed:cpd26638 GLRIWFRUUABTJT-UHFFFAOYSA-M MNXM8212 7-Methyluric acid C6H6N4O3 0 182.1368 InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13) Cn1c2c([nH]c1=O)[nH]c(=O)[nH]c2=O chebi:80470 YHNNPKUFPWLTOP-UHFFFAOYSA-N MNXM8215 7alpha,12alpha-Dihydroxy-5alpha-cholestan-3-one C27H46O3 0 418.6523 InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17?,18-,20?,21?,22?,23-,24+,25?,26?,27?/m1/s1 [H][C@@]12C[C@@H](O)C3C4CCC(C(C)CCCC(C)C)C4(C)[C@@H](O)CC3C1(C)CCC(=O)C2 chebi:2287 HHVQPBXBALLUDF-SVWKRCSNSA-N MNXM8216 8,9-dihydroxy-(5Z,11Z,14Z)-eicosatrienoate C20H33O4 -1 337.4742 InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,12-9-,13-10- CCCCC\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC([O-])=O chebi:84032 DCJBINATHQHPKO-TYAUOURKSA-M MNXM8217 8-demethyltetracenomycin C C22H18O11 0 458.3717 InChI=1S/C22H18O11/c1-7-13-8(5-10(23)14(7)20(29)33-3)4-9-15(16(13)25)19(28)21(30)12(24)6-11(32-2)18(27)22(21,31)17(9)26/h4-6,18,23,25,27,30-31H,1-3H3/t18-,21-,22-/m1/s1 COC(=O)c1c(O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C chebi:31144 DFURSAVCHZIKSU-STZQEDGTSA-N MNXM8218 8-methyl-decanoyl-ACP C22H41N2O8PRS -1 NA seed:cpd11507 MNXM8219 8-methyl-nonanoyl-ACP C21H39N2O8PRS -1 NA seed:cpd11557 MNXM8220 8-methyl-trans-dec-2-enoyl-ACP C22H39N2O8PRS -1 NA seed:cpd11506 MNXM8221 8-methyl-trans-non-2-enoyl-ACP C21H37N2O8PRS -1 NA seed:cpd11556 MNXM8222 8-methylthiooctylhydroximate C9H18NOS2 -1 220.376 InChI=1S/C9H19NOS2/c1-13-8-6-4-2-3-5-7-9(12)10-11/h11H,2-8H2,1H3,(H,10,12)/p-1 CSCCCCCCCC([S-])=NO seed:cpd26639 VQXIERGSFOQSNS-UHFFFAOYSA-M MNXM8223 8-oxo-GMP C10H12N5O9P -2 377.2052 InChI=1S/C10H14N5O9P/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(24-8)1-23-25(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H2,20,21,22)(H3,11,13,14,18)/p-2/t2-,4-,5-,8-/m1/s1 Nc1nc2n([C@@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c(=O)[nH]c2c(=O)[nH]1 chebi:65135 MDSQIQSLWQTQDK-UMMCILCDSA-L MNXM8225 9-methyl-decanoyl-ACP C22H41N2O8PRS -1 NA seed:cpd11532 MNXM8226 9-methyl-trans-dec-2-enoyl-ACP C22H39N2O8PRS -1 NA seed:cpd11531 MNXM8227 9-[(methylthio)nonyl]thiohydroximate C10H20NOS2 -1 234.402 InChI=1S/C10H21NOS2/c1-14-9-7-5-3-2-4-6-8-10(13)11-12/h12H,2-9H2,1H3,(H,11,13)/p-1 CSCCCCCCCCC([S-])=NO chebi:133389 XVYHPPOLIATKBU-UHFFFAOYSA-M MNXM8228 [Citrate-oxaloacetate-lyase((pro-3S)-CH2COO-->acetate)] NA seed:cpd12602 MNXM8231 [Glu(-Cys)]n-Gly (C8H12N2O4S)n.C2H4NO2 -1 chebi:131728 MNXM8234 cyanophycin primer C30H53N15O13 0 831.8345 InChI=1S/C30H53N15O13/c31-13(10-19(46)41-14(24(51)52)4-1-7-38-28(32)33)22(49)44-17(11-20(47)42-15(25(53)54)5-2-8-39-29(34)35)23(50)45-18(27(57)58)12-21(48)43-16(26(55)56)6-3-9-40-30(36)37/h13-18H,1-12,31H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/t13-,14-,15-,16-,17-,18-/m0/s1 NC(=[NH2+])NCCC[C@H](NC(=O)C[C@H]([NH3+])C(=O)N[C@@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C(=O)N[C@@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O)C([O-])=O metacyc:CPD-14416 SHZNCSVWZLZUED-QQCJEOGWSA-N MNXM8237 [Xanthine dehydrogenase] NA seed:cpd12346 MNXM8238 [Xanthine oxidase] NA seed:cpd12177 MNXM8239 a 3-oxo acid C3O3R3 -1 [O-]C(=O)C([*])([*])C([*])=O chebi:35973 MNXM8241 a peptidoglycan dimer (mycobacteria) C130H206N16O49P2 -6 2839.0553 InChI=1S/C130H212N16O49P2/c1-67(2)35-24-36-68(3)37-25-38-69(4)39-26-40-70(5)41-27-42-71(6)43-28-44-72(7)45-29-46-73(8)47-30-48-74(9)49-31-50-75(10)51-32-52-76(11)61-62-184-196(180,181)195-197(182,183)194-130-104(142-88(23)154)112(186-84(19)118(165)134-80(15)116(163)146-94(126(178)179)58-60-100(156)144-92(56-34-54-90(132)124(174)175)120(167)136-78(13)114(161)138-82(17)122(170)171)110(98(66-150)190-130)193-128-102(140-86(21)152)107(159)108(96(64-148)188-128)191-129-103(141-87(22)153)111(109(97(65-149)189-129)192-127-101(139-85(20)151)106(158)105(157)95(63-147)187-127)185-83(18)117(164)133-79(14)115(162)145-93(125(176)177)57-59-99(155)143-91(55-33-53-89(131)123(172)173)119(166)135-77(12)113(160)137-81(16)121(168)169/h35,37,39,41,43,45,47,49,51,61,77-84,89-98,101-112,127-130,147-150,157-159H,24-34,36,38,40,42,44,46,48,50,52-60,62-66,131-132H2,1-23H3,(H,133,164)(H,134,165)(H,135,166)(H,136,167)(H,137,160)(H,138,161)(H,139,151)(H,140,152)(H,141,153)(H,142,154)(H,143,155)(H,144,156)(H,145,162)(H,146,163)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)/p-6/b68-37+,69-39+,70-41-,71-43-,72-45-,73-47-,74-49-,75-51-,76-61-/t77-,78-,79-,80-,81+,82+,83+,84+,89+,90+,91-,92-,93+,94+,95+,96+,97+,98+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,127+,128+,129+,130+/m0/s1 C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O metacyc:CPD-12260 XZWVBMCLWBSYKN-WJSZAVAKSA-H MNXM8243 acetyl xylan (C7H9O5R)n 0 C(C)(=O)O[C@@H]1[C@H](C(CO[C@H]1O*)*)O* chebi:134431 MNXM8246 actinomycinic monolactone chebi:15370 MNXM8249 adenosine thiamine triphosphate C22H28N9O13P3S -2 751.498 InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p-2/t14-,17-,18-,22-/m1/s1 Cc1c(CCOP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)sc[n+]1Cc1cnc(C)nc1N chebi:71393 FGOYXNBJKMNPDH-SAJUPQAESA-L MNXM8251 Adenylated-ThiS-Proteins NA seed:cpd22312 MNXM8254 ADP-alpha-D-mannose C16H23N5O15P2 -2 587.3269 InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-2/t5-,6-,8-,9-,10+,11-,12+,15-,16-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O chebi:28845 WFPZSXYXPSUOPY-RYRBFGMPSA-L MNXM8255 Adrncrn C29H49NO4 0 NA bigg:adrncrn NA MNXM8257 aflatoxin B1 exo-8,9-epoxide C17H12O7 0 328.273 InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1 [H][C@@]12O[C@]1([H])[C@@]1([H])c3c(O[C@@]1([H])O2)cc(OC)c1c2CCC(=O)c2c(=O)oc31 chebi:30725 KHBXRZGALJGBPA-IRWJRLHMSA-N MNXM8258 afrormosin-7-O-glucoside C23H24O10 0 460.4307 InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3 COc1ccc(cc1)-c1coc2cc(OC3OC(CO)C(O)C(O)C3O)c(OC)cc2c1=O seed:cpd22543 YLYJXNTZVUEFJZ-UHFFFAOYSA-N MNXM8259 afzelechin C15H14O5 0 274.2687 InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m0/s1 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1 chebi:2507 RSYUFYQTACJFML-DZGCQCFKSA-N MNXM8260 agaritine C12H17N3O4 0 267.2811 InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1 [NH3+][C@@H](CCC(=O)NNc1ccc(CO)cc1)C([O-])=O chebi:15336 SRSPQXBFDCGXIZ-JTQLQIEISA-N MNXM8263 ala-L-glu-L C8H13N2O5 -1 217 NA seed:cpd11586 MNXM8264 ala-L-Thr-L C7H14N2O4 0 190 NA seed:cpd11582 MNXM8266 alkyl sulfenate HOSR 0 OS* chebi:22326 MNXM8269 an alkylmercury CH2HgR 1 [Hg+]C[*] chebi:83725 MNXM8270 alkylphosphonate chebi:60983 MNXM8271 all-cis-icosa-11,14,17-trienoic acid C20H33O2 -1 305.4754 InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9- CC\C=C/C\C=C/C\C=C/CCCCCCCCCC([O-])=O chebi:53460 AHANXAKGNAKFSK-PDBXOOCHSA-M MNXM8272 (2E,6E,10E)-geranylgeranyl monophosphate C20H33O4P -2 368.4485 InChI=1S/C20H35O4P/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H2,21,22,23)/p-2/b18-11+,19-13+,20-15+ [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])COP([O-])([O-])=O)=C(\C)CCC=C(C)C seed:cpd23488 VHUBNUSXPIJYSG-QIRCYJPOSA-L MNXM8276 allicin C6H10OS2 0 162.273 InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2 C=CCSS(=O)CC=C chebi:28411 JDLKFOPOAOFWQN-UHFFFAOYSA-N MNXM8277 21-hydroxyallopregnanolone C21H34O3 0 NA bigg:CE5072 NA MNXM8278 S-allylcysteine zwitterion C6H11NO2S 0 161.222 InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1 [NH3+][C@@H](CSCC=C)C([O-])=O chebi:133648 ZFAHNWWNDFHPOH-YFKPBYRVSA-N MNXM8279 allylsulfenate C3H6OS 0 90.144 InChI=1S/C3H6OS/c1-2-3-5-4/h2,4H,1,3H2 OSCC=C seed:cpd25621 WLHNIAVMSNXYHO-UHFFFAOYSA-N MNXM8280 aloesone C13H11O4 -1 231.2246 InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3/p-1 CC(=O)Cc1cc(=O)c2c(C)cc([O-])cc2o1 chebi:59878 JHELBXAAAYUKCT-UHFFFAOYSA-M MNXM8281 alpha-cyclodextrin C36H60O30 0 972.8436 InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1 OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O chebi:40585 HFHDHCJBZVLPGP-RWMJIURBSA-N MNXM8282 a linear alpha-D-glucan C24H40O21R2 0 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O*)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O* metacyc:Alpha-D-Glucans MNXM8283 an alpha-D-glucuronoside C6H8O7R -1 O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@H]1O)C([O-])=O chebi:58899 MNXM8284 alpha-D-glucosyllipopolysaccharide chebi:27516 MNXM8287 alpha-L-arabinofuranose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m0/s1 OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O chebi:28772 HMFHBZSHGGEWLO-QMKXCQHVSA-N MNXM8288 an alpha-L-fucoside C6H11O5R 0 C[C@@H]1O[C@@H](O[*])[C@@H](O)[C@H](O)[C@@H]1O chebi:28349 MNXM8289 Lnlncacrn C25H43NO4 0 NA bigg:lnlncacrn NA MNXM8290 alpha-meroacyl-1-mycolate C80H155O3 -1 1163 NA seed:cpd16899 MNXM8291 alpha-meroacyl-3-mycolate C79H153O3 -1 1149 NA seed:cpd16903 MNXM8292 alpha-N-peptidyl-L-glutamine chebi:16376 MNXM8293 3'-hydroxyrotenone C23H22O7 0 410.4166 InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1 [H][C@@]1(Cc2c(O1)ccc1C(=O)[C@@]3([H])c4cc(OC)c(OC)cc4OC[C@@]3([H])Oc21)C(=C)CO seed:cpd25726 ZJMLELXRQUXRIU-HBGVWJBISA-N MNXM8294 amylopectin(n) NA seed:cpd16137 MNXM8295 amylose(n) NA seed:cpd16142 MNXM8301 2-hydroxy-9-phenyl-phenalen-1-one C19H12O2 0 272.2974 InChI=1S/C19H12O2/c20-16-11-14-8-4-7-13-9-10-15(12-5-2-1-3-6-12)18(17(13)14)19(16)21/h1-11,20H OC1=Cc2cccc3ccc(-c4ccccc4)c(C1=O)c23 seed:cpd23289 ACJJXELQAJQSLK-UHFFFAOYSA-N MNXM8302 ankorine C19H30NO4 1 336.4453 InChI=1S/C19H29NO4/c1-4-12-11-20-7-5-14-15(16(20)9-13(12)6-8-21)10-17(23-2)19(24-3)18(14)22/h10,12-13,16,21-22H,4-9,11H2,1-3H3/p+1/t12-,13-,16-/m0/s1 [H][C@]1(CC)C[NH+]2CCc3c(O)c(OC)c(OC)cc3[C@]2([H])C[C@]1([H])CCO chebi:2740 UYQRWUWLBSTWCM-XEZPLFJOSA-O MNXM8303 trans-anol C9H10O 0 134.1751 InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3/b3-2+ C\C=C\c1ccc(O)cc1 chebi:73343 UMFCIIBZHQXRCJ-NSCUHMNNSA-N MNXM8304 Anteiso-C15:0 CoA C36H61N7O17P3S -3 988 NA seed:cpd15805 MNXM8305 Anteiso-C17:0 CoA C38H65N7O17P3S -3 1016 NA seed:cpd15802 MNXM8306 Anteisoheptadecanoyllipoteichoic acid (n=24), linked, D-alanine substituted C193H356N24O159P24 -24 6296 NA seed:cpd15777 MNXM8307 Anteisoheptadecanoyllipoteichoic acid (n=24), linked, glucose substituted C265H476O255P24 -24 8480 NA seed:cpd15759 MNXM8308 Anteisoheptadecanoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine C313H548N24O255P24 -24 9464 NA seed:cpd15768 MNXM8309 Anteisoheptadecanoyllysylphophatidylglycerol C46H92N2O11P 1 879 NA seed:cpd15786 MNXM8310 Anteisopentadecanoyllipoteichoic acid (n=24), linked, D-alanine substituted C189H349N24O159P24 -23 6241 NA seed:cpd15780 MNXM8311 Anteisopentadecanoyllipoteichoic acid (n=24), linked, glucose substituted C261H468O255P24 -24 8424 NA seed:cpd15762 MNXM8312 Anteisopentadecanoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine C309H540N24O255P24 -24 9408 NA seed:cpd15771 MNXM8313 Anteisopentadecanoyllysylphophatidylglycerol C42H84N2O11P 1 823 NA seed:cpd15789 MNXM8315 Apigenin 7-(6''-malonylglucoside) C24H20O13 -2 516.4089 InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)/p-2/t17-,21-,22+,23-,24-/m1/s1 [H][C@]1(COC(=O)CC([O-])=O)O[C@@]([H])(Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd06910 JXWAQRJFONLTSI-ASDZUOGYSA-L MNXM8316 apigenin 7-O-neohesperidoside C27H29O14 -1 577.5113 InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/p-1/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O chebi:31227 RPMNUQRUHXIGHK-PYXJVEIZSA-M MNXM8317 Apotransferrin chebi:2786 MNXM8318 Arachidoyl-ACPs NA seed:cpd22388 MNXM8319 Arachcrn C27H53NO4 0 NA bigg:arachcrn NA MNXM8320 (+)-artemisinic aldehyde C15H22O 0 218.3346 InChI=1S/C15H22O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11,13-15H,3-7H2,1-2H3/t11-,13+,14+,15+/m1/s1 [H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C=O chebi:64688 SVAPNGMAOHQQFJ-UNQGMJICSA-N MNXM8322 Atropaldehyde C9H8O 0 132.1592 InChI=1S/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2 C=C(C=O)c1ccccc1 chebi:80590 ZFBRJUBOJXNIQM-UHFFFAOYSA-N MNXM8323 (1'S)-averantin C20H19O7 -1 371.3612 InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/p-1/t12-/m0/s1 CCCCC[C@H](O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O chebi:77899 WGPOPPKSQRZUTP-LBPRGKRZSA-M MNXM8325 a bacteriochlorophyllide d C31H27MgN4O4R2 -1 CC(O)c1c(C)c2=CC3=[N+]4C([C@@H](CCC([O-])=O)[C@@H]3C)=C3CC(=O)c5c([*])c6C=C7C(C[*])=C(C)C8=[N+]7[Mg--]4(n6c35)n2c1=C8 chebi:90955 MNXM8326 BCCP-dimers NA seed:cpd22421 MNXM8327 benzenamine sulfate(1-) C6H6NO3S -1 172.182 InChI=1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)/p-1 [O-]S(=O)(=O)Nc1ccccc1 chebi:3024 BEHLMOQXOSLGHN-UHFFFAOYSA-M MNXM8328 benzyl-6-hydroxy-2-cyclohexene-on-oyl C14H14O4 0 246.2586 InChI=1S/C14H14O4/c15-12-8-4-5-9-14(12,17)13(16)18-10-11-6-2-1-3-7-11/h1-3,5-7,9,17H,4,8,10H2 OC1(C=CCCC1=O)C(=O)OCc1ccccc1 seed:cpd23768 ILTCAPLRBIEGDX-UHFFFAOYSA-N MNXM8330 beta-(1->6)-galactobiose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O chebi:61770 DLRVVLDZNNYCBX-WSWWMNSNSA-N MNXM8331 Mn C14H25NO11 0 NA bigg:mn NA MNXM8333 beta-2,3,5,6-Tetrachloro-1,4-cyclohexanediol C6H8Cl4O2 0 253.939 InChI=1S/C6H8Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h1-6,11-12H/t1-,2-,3+,4+,5+,6+ O[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](O)[C@@H](Cl)[C@@H]1Cl chebi:80365 HEKABVPXDRPMAT-HYDKFDCNSA-N MNXM8337 2-acetamido-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-glucose C14H27N2O10 1 383.371 InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)12(6(3-18)24-13(8)23)26-14-7(15)10(21)9(20)5(2-17)25-14/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/p+1/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 [H]C1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])[NH3+])[C@]([H])(O)[C@@]1([H])[NH+]=C(C)[O-] seed:cpd23914 TVLSMEPJGATPGK-UEVOBBHASA-O MNXM8338 4'-alpha-L-Ara4N-alpha-Kdo-(2->4)-alpha-KDO-(2->6)-lipid IVA C89H159N3O40P2 -4 1973.1606 InChI=1S/C89H163N3O40P2/c1-5-9-13-17-21-25-29-33-37-41-56(95)45-67(102)91-71-81(125-69(104)47-58(97)43-39-35-31-27-23-19-15-11-7-3)76(109)65(123-84(71)131-133(115,116)117)54-121-83-72(92-68(103)46-57(96)42-38-34-30-26-22-18-14-10-6-2)82(126-70(105)48-59(98)44-40-36-32-28-24-20-16-12-8-4)80(130-134(118,119)132-85-77(110)73(106)60(90)53-120-85)66(124-83)55-122-88(86(111)112)50-64(75(108)79(128-88)63(101)52-94)127-89(87(113)114)49-61(99)74(107)78(129-89)62(100)51-93/h56-66,71-85,93-101,106-110H,5-55,90H2,1-4H3,(H,91,102)(H,92,103)(H,111,112)(H,113,114)(H,118,119)(H2,115,116,117)/p-4/t56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,88+,89-/m1/s1 [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO metacyc:CPD-13352 QIVGFRSPDCVBFZ-LSQBUYIDSA-J MNXM8339 beta-L-aspartyl-L-arginine C10H19N5O5 0 289.2884 InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1 NC(=[NH2+])NCCC[C@H](NC(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O chebi:55435 QCGCETFHYOEVAI-WDSKDSINSA-N MNXM8340 beta-melibiose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1 OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O chebi:61827 DLRVVLDZNNYCBX-ZZFZYMBESA-N MNXM8341 beta-sesquiphellandrene C15H24 0 204.3511 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1 [H][C@@]1(CCC(=C)C=C1)[C@@H](C)CCC=C(C)C chebi:64361 PHWISBHSBNDZDX-LSDHHAIUSA-N MNXM8342 BglP-EIIBC NA seed:cpd16149 MNXM8343 BglP-EIIBC-phosphate NA seed:cpd16148 MNXM8346 bracteatin 6-O-beta-glucoside C21H20O12 0 464.3763 InChI=1S/C21H20O12/c22-6-14-18(28)19(29)20(30)21(33-14)31-8-4-9(23)15-12(5-8)32-13(17(15)27)3-7-1-10(24)16(26)11(25)2-7/h1-5,14,18-26,28-30H,6H2/b13-3-/t14-,18-,19+,20-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2cc3OC(=Cc4cc(O)c(O)c(O)c4)C(=O)c3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:66907 SFXSFWVZPKEDPA-KJOZQHLTSA-N MNXM8348 branching glycogen C30H52O26 0 828 NA seed:cpd15413 MNXM8349 brassinolide C28H48O6 0 480.6771 InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C chebi:28277 IXVMHGVQKLDRKH-KNBKMWSGSA-N MNXM8351 18-Carbamoyl-9-hydroxy-3,5,7,11,13,15,17-octaoxo-octadecanoyl-[acp] C19H22NO10SR 0 NC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] chebi:31061 MNXM8355 C12:1-Medium-chain length Polyhydroxyalkanoate. C12H20O2R 0 NA seed:cpd16746 MNXM8356 C14:0-Medium-chain length Polyhydroxyalkanoate. C14H26O2R 0 NA seed:cpd16747 MNXM8357 C14:1-Medium-chain length Polyhydroxyalkanoate. C14H24O2R 0 NA seed:cpd16748 MNXM8358 Arachdcrn C27H45NO4 0 NA bigg:arachdcrn NA MNXM8359 C4b-Proteins NA seed:cpd22492 MNXM8361 Calystegin A3 C7H14NO3 1 160.1904 InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/p+1/t4?,5-,6-,7?/m1/s1 O[C@@H]1CC2CCC(O)([NH2+]2)[C@@H]1O chebi:3336 XOCBOVUINUHZJA-RKXXOXFUSA-O MNXM8362 camphene C10H16 0 136.234 InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3 CC1(C)C2CCC(C2)C1=C chebi:3830 CRPUJAZIXJMDBK-UHFFFAOYSA-N MNXM8363 camptothecin C20H16N2O4 0 348.352 InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O chebi:27656 VSJKWCGYPAHWDS-FQEVSTJZSA-N MNXM8364 canadine C20H21NO4 0 339.385 InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3 COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC chebi:22998 VZTUIEROBZXUFA-UHFFFAOYSA-N MNXM8365 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-chromene-6-carboxylic acid C22H29O4 -1 357.4638 InChI=1S/C22H30O4/c1-5-6-7-10-16-14-18-17(20(23)19(16)21(24)25)11-13-22(4,26-18)12-8-9-15(2)3/h9,11,13-14,23H,5-8,10,12H2,1-4H3,(H,24,25)/p-1 CCCCCc1cc2OC(C)(CCC=C(C)C)C=Cc2c(O)c1C([O-])=O seed:cpd24741 HRHJHXJQMNWQTF-UHFFFAOYSA-M MNXM8367 cannabinerolate C22H31O4 -1 359.4797 InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/p-1/b16-12- CCCCCc1cc(O)c(C\C=C(\C)CCC=C(C)C)c(O)c1C([O-])=O chebi:66961 SEEZIOZEUUMJME-VBKFSLOCSA-M MNXM8368 capecitabine C15H22FN3O6 0 359.3501 InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O chebi:31348 GAGWJHPBXLXJQN-UORFTKCHSA-N MNXM8369 carbon disulfide CS2 0 76.141 InChI=1S/CS2/c2-1-3 S=C=S chebi:23012 QGJOPFRUJISHPQ-UHFFFAOYSA-N MNXM8372 carboxymycobactin T (R=8 carbon, final carbon is carboxyl group) C33H46N5O12 -1 704 NA seed:cpd15940 MNXM8373 carboxymycobactin-T--R8-carbon--final-carbon-is-carboxyl-group C33H46N5O12 -1 704 NA seed:cpd16945 MNXM8374 Cardiolipin-Hpylori NA seed:cpd16096 MNXM8375 Casein C6H7N3O4R3 -1 NA seed:cpd11656 MNXM8377 CDP-1,2-dianteisoheptadecanoylglycerol C46H83N3O15P2 -2 979 NA seed:cpd15684 MNXM8378 CDP-1,2-dianteisopentadecanoylglycerol C42H75N3O15P2 -2 923 NA seed:cpd15687 MNXM8379 CDP-1,2-diisoheptadecanoylglycerol C46H83N3O15P2 -2 979 NA seed:cpd15683 MNXM8380 CDP-1,2-diisohexadecanoylglycerol C44H79N3O15P2 -2 951 NA seed:cpd15688 MNXM8381 CDP-1,2-diisopentadecanoylglycerol C42H75N3O15P2 -2 923 NA seed:cpd15686 MNXM8382 CDP-1,2-diisotetradecanoylglycerol C40H71N3O15P2 -2 895 NA seed:cpd15685 MNXM8385 Celosianin II C40H40N2O22 -2 900.7469 InChI=1S/C40H42N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-8,10,12-13,19,21,26,28-34,39-40,43,47-50H,9,11,14H2,1H3,(H6,44,45,46,51,52,53,54,55,56,57,58)/p-2/t19-,21-,26+,28+,29-,30-,31-,32-,33+,34+,39+,40-/m0/s1 COc1cc(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4\C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)C([O-])=O)ccc1O chebi:3530 MPMOZJNSLITZSA-VSOFAJKKSA-L MNXM8386 cephamycin C C16H21N4O9S -1 445.425 InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/p-1/t8-,14-,16+/m1/s1 [H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CCC[C@@H]([NH3+])C([O-])=O)OC)C([O-])=O chebi:3543 LXWBXEWUSAABOA-VXSYNFHWSA-M MNXM8387 C226crn C29H45NO4 0 NA bigg:c226crn NA MNXM8388 phlorizin chalcone C21H21O10 -1 433.386 InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-24,26-29H,9H2/p-1/b6-3+/t16-,18-,19+,20-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2cc(O)cc([O-])c2C(=O)\C=C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80486 WQCWELFQKXIPCN-JSYAWONVSA-M MNXM8390 Charged-LEU-tRNAs NA seed:cpd26698 MNXM8391 Dgchol C26H43NO5 -1 NA bigg:dgchol NA MNXM8395 Chondroitin 6-sulfate (C14H21NO14S)n kegg:C00635 MNXM8398 Cs a deg2 C37H55NO38S2 -4 NA bigg:cs_a_deg2 NA MNXM8399 Cs a deg3 C31H48NO32S2 -3 NA bigg:cs_a_deg3 NA MNXM8400 Cs a C45H67N2O46S3 -5 NA bigg:cs_a NA MNXM8401 Cs b deg2 C37H54NO41S3 -5 NA bigg:cs_b_deg2 NA MNXM8402 Cs b C45H66N2O49S4 -6 NA bigg:cs_b NA MNXM8403 Cs c deg2 C37H55NO38S2 -4 NA bigg:cs_c_deg2 NA MNXM8404 Cs c deg3 C31H48NO32S2 -3 NA bigg:cs_c_deg3 NA MNXM8405 Cs c C45H67N2O46S3 -5 NA bigg:cs_c NA MNXM8406 Cs d deg2 C37H53NO44S4 -6 NA bigg:cs_d_deg2 NA MNXM8407 Cs d deg4 C31H47NO35S3 -4 NA bigg:cs_d_deg4 NA MNXM8408 Cs d deg6 C23H35O27S2 -3 NA bigg:cs_d_deg6 NA MNXM8409 Cs d C45H65N2O52S5 -7 NA bigg:cs_d NA MNXM8410 Cs e deg3 C37H53NO44S4 -6 NA bigg:cs_e_deg3 NA MNXM8411 Cs e deg4 C31H46NO38S4 -5 NA bigg:cs_e_deg4 NA MNXM8412 Cs e deg7 C23H35O27S2 -3 NA bigg:cs_e_deg7 NA MNXM8413 Cs e C45H64N2O55S6 -8 NA bigg:cs_e NA MNXM8414 Cs e pre2 C31H45NO37S4X -5 NA bigg:cs_e_pre2 MNXM8415 Cs e pre4 C45H65N2O48S4X -6 NA bigg:cs_e_pre4 MNXM8416 Cs pre C31H49NO25X -1 NA bigg:cs_pre MNXM8420 chrysin C15H9O4 -1 253.2301 InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H/p-1 Oc1cc([O-])cc2oc(cc(=O)c12)-c1ccccc1 chebi:75095 RTIXKCRFFJGDFG-UHFFFAOYSA-M MNXM8421 chrysophanol-9-anthrone C15H12O3 0 240.254 InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3 Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1 chebi:3686 ZZBWSNKBZKPGAK-UHFFFAOYSA-N MNXM8425 cis-19-cis-37-C38oyl-ACP C51H95N2O8PRS -1 NA seed:cpd16912 MNXM8426 cis-19-cis-39-C42oyl-ACP C53H99N2O8PRS -1 NA seed:cpd16916 MNXM8427 cis-21-cis-37--C52oyl-ACP C63H119N2O8PRS -1 NA seed:cpd16924 MNXM8428 cis-39-C57oyl-ACP C68H131N2O9PRS -1 NA seed:cpd16931 MNXM8429 cis-4-(8-Hydroxypyren-7-yl)-2-oxobut-3-enoate C20H11O4 -1 315.2995 InChI=1S/C20H12O4/c21-16(20(23)24)9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(19(14)22)18(13)17(11)12/h1-10,22H,(H,23,24)/p-1/b9-7- Oc1c(\C=C/C(=O)C([O-])=O)cc2ccc3cccc4ccc1c2c34 chebi:81623 VGEQGUNFRLONKV-CLFYSBASSA-M MNXM8430 cis-41-C57oyl-ACP C68H131N2O9PRS -1 NA seed:cpd16933 MNXM8431 a cis,cis-delta19-37-C56:2-[acp] NA seed:cpd28418 MNXM8432 cis-cyclohexane-1,2-diol C6H12O2 0 116.1583 InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+ O[C@H]1CCCC[C@H]1O chebi:32329 PFURGBBHAOXLIO-OLQVQODUSA-N MNXM8433 cis-cyclopropane-keto-meroacid-1-mycolate C84H163O4 -1 1235 NA seed:cpd16935 MNXM8434 cis-cyclopropane-methoxy-meroacid-1-mycolate C85H167O4 -1 1251 NA seed:cpd16941 MNXM8435 a cis-delta19-37-hydroxy-38-methyl-C57:1-[acp] NA seed:cpd28386 MNXM8436 a cis-delta21-39-hydroxy-40-methyl-C59:1-[acp] NA seed:cpd28387 MNXM8437 Clpndcrn C29H47NO4 0 NA bigg:clpndcrn NA MNXM8439 oxidized coenzyme alpha-F420-3 C34H37N6O21P -6 896.6622 InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,42-43,48H,4-9,12-13H2,1H3,(H10,35,36,37,38,39,41,44,45,46,47,49,50,51,52,53,54,55,56,57,58,59)/p-6/t14-,18-,19-,20-,22-,23+,27-/m0/s1 C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O chebi:59923 RFMKQXORIIBSKL-LROHGRLLSA-H MNXM8440 ubiquinone-10 C59H90O4 0 863.3435 InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O chebi:46245 ACTIUHUUMQJHFO-UPTCCGCDSA-N MNXM8442 colchicine C22H25NO6 0 399.437 InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) COc1cc2CCC(NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC chebi:23359 IAKHMKGGTNLKSZ-UHFFFAOYSA-N MNXM8443 colominic acid chebi:23362 MNXM8444 Complement component C3b NA seed:cpd11814 MNXM8445 coproporphyrin I C36H34N4O8 -4 650.6794 InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5C)c(CCC([O-])=O)c4C)c(CCC([O-])=O)c3C chebi:28421 VORBHEGMEBOMMB-JRHDEHKPSA-J MNXM8446 coproporphyrinogen C36H44N4O8 chebi:15438 MNXM8447 Core2 C22H37N2O15X 0 NA bigg:core2 MNXM8452 coumestrol C15H7O5 -1 267.2136 InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H/p-1 Oc1ccc2c(c1)oc1c2c(=O)oc2cc([O-])ccc12 chebi:3908 ZZIALNLLNHEQPJ-UHFFFAOYSA-M MNXM8453 (5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate C10H17O3 -1 185.2407 InChI=1S/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8?,9-/m1/s1 CC(CC[C@H](CO)C(C)=C)C([O-])=O chebi:241 QJXGZJIBSSFJPK-YGPZHTELSA-M MNXM8454 (5S)-6-Hydroxy-5-isopropenyl-2-methylhexanoate C10H17O3 -1 185.2407 InChI=1S/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8?,9-/m0/s1 CC(CC[C@@H](CO)C(C)=C)C([O-])=O chebi:242 QJXGZJIBSSFJPK-GKAPJAKFSA-M MNXM8458 (S)-Piperidine-2-carboxamide C6H13N2O 1 129.1797 InChI=1S/C6H12N2O/c7-6(9)5-3-1-2-4-8-5/h5,8H,1-4H2,(H2,7,9)/p+1/t5-/m0/s1 [H][C@]1(CCCC[NH2+]1)C([O-])=[NH2+] seed:cpd21052 XIMBESZRBTVIOD-YFKPBYRVSA-O MNXM8461 CPD-841 NA seed:cpd25247 MNXM8462 CPD0-2350 NA seed:cpd26468 MNXM8463 CPD0-2351 NA seed:cpd26469 MNXM8464 CPD0-2353 NA seed:cpd26471 MNXM8465 CPD0-971 NA seed:cpd26551 MNXM8466 Cr(OH)3 CrO3H3 103 NA seed:cpd17003 MNXM8467 trans-but-2-enoyl-[acp] C4H5OSR 0 C\C=C\C(=O)S* chebi:132146 MNXM8468 cumene hydroperoxide C9H12O2 0 152.1904 InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 CC(C)(OO)c1ccccc1 chebi:78673 YQHLDYVWEZKEOX-UHFFFAOYSA-N MNXM8469 curcumin 4'-O-beta-D-gentiobiosyl 4''-O-beta-D-glucoside C39H50O21 0 854.8017 InChI=1S/C39H50O21/c1-53-23-11-17(5-9-21(23)56-38-35(51)32(48)29(45)26(15-41)59-38)3-7-19(42)13-20(43)8-4-18-6-10-22(24(12-18)54-2)57-39-36(52)33(49)30(46)27(60-39)16-55-37-34(50)31(47)28(44)25(14-40)58-37/h3-13,25-42,44-52H,14-16H2,1-2H3/b7-3+,8-4+,19-13-/t25-,26+,27-,28-,29+,30-,31+,32-,33+,34-,35+,36-,37-,38?,39-/m1/s1 [H]\C(=C(\[H])c1ccc(OC2([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)c(OC)c1)\C(\O)=C(/[H])C(=O)C(\[H])=C(/[H])c1ccc(O[C@]2([H])O[C@]([H])(CO[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)c(OC)c1 seed:cpd24641 ONUWIQDGPDCVOI-JTMSAEIHSA-N MNXM8470 cutins chebi:23417 MNXM8471 Cyanidin 3-O-sophoroside C27H29O16 -1 609.5101 InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p-1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80438 SXYMMDGPXYVCER-WGNLCONDSA-M MNXM8472 cyanophycin macromolecule (C10H17N5O4)n 0 chebi:65318 MNXM8474 cyclohexane C6H12 0 84.1595 InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 C1CCCCC1 chebi:29005 XDTMQSROBMDMFD-UHFFFAOYSA-N MNXM8475 cyclohexane-1,4-dione C6H8O2 0 112.1265 InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2 O=C1CCC(=O)CC1 chebi:28286 DCZFGQYXRKMVFG-UHFFFAOYSA-N MNXM8476 cyclohexanecarboxylate C7H11O2 -1 127.1616 InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1 [O-]C(=O)C1CCCCC1 chebi:27804 NZNMSOFKMUBTKW-UHFFFAOYSA-M MNXM8478 cyromazine C6H11N6 1 167.1912 InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)/p+1 Nc1nc(N)[nH+]c(NC2CC2)n1 chebi:30260 LVQDKIWDGQRHTE-UHFFFAOYSA-O MNXM8479 Mo-molybdopterin cytosine dinucleotide C19H22MoN8O15P2S2 -2 824.44 InChI=1S/C19H26N8O13P2S2.Mo.2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;;/q;+2;;/p-4/t5-,6-,8+,10-,11-,16-,17-;;;/m1.../s1 [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2 chebi:71308 KGCKMLSJAXDKBP-RRNIHQQDSA-J MNXM8480 Cytochrome cL chebi:81596 MNXM8481 Cytochromes-C550-Ox NA seed:cpd26786 MNXM8482 Cytochromes-C550-Red NA seed:cpd26787 MNXM8485 D-alanyl-(R)-lactate C6H11NO4 0 161.1558 InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1 C[C@@H]([NH3+])C(=O)O[C@H](C)C([O-])=O chebi:61166 QLYOONKPELZQGZ-QWWZWVQMSA-N MNXM8487 D-alpha-glutamyl phosphate C5H8NO7P -2 225.0944 InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/p-2/t3-/m1/s1 [NH3+][C@H](CCC([O-])=O)C(=O)OP([O-])([O-])=O chebi:28459 YHMNHCAJNORJNE-GSVOUGTGSA-L MNXM8489 D-fucose C6H12O5 0 164.1565 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1 C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O chebi:2179 SHZGCJCMOBCMKK-SVZMEOIVSA-N MNXM8490 D-galactosaminoglycan chebi:16972 MNXM8492 D-galactosylglycosaminoglycan chebi:16491 MNXM8493 D-galacturonate-rhamnogalacturonan NA seed:cpd26835 MNXM8495 D-glucosyllipopolysaccharide chebi:27606 MNXM8496 D-histidine C6H9N3O2 0 155.1546 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1 [NH3+][C@H](Cc1c[nH]cn1)C([O-])=O chebi:27947 HNDVDQJCIGZPNO-RXMQYKEDSA-N MNXM8497 D-leucine C6H13NO2 0 131.1729 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 CC(C)C[C@@H]([NH3+])C([O-])=O chebi:28225 ROHFNLRQFUQHCH-RXMQYKEDSA-N MNXM8499 D-Man-beta-(1,4)- GlcA-beta-(1,2)-6-O-acetyl-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol C87H139O34P2 -3 1790.9633 InChI=1S/C87H142O34P2/c1-14-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)48-110-122(105,106)121-123(107,108)120-86-75(101)71(97)77(64(47-90)113-86)115-85-76(102)78(68(94)63(46-89)112-85)116-87-80(70(96)67(93)65(114-87)49-109-61(13)91)118-84-74(100)72(98)79(81(119-84)82(103)104)117-83-73(99)69(95)66(92)62(45-88)111-83/h14,26,28,30,32,34,36,38,40,42,44,62-81,83-90,92-102H,15-25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,103,104)(H,105,106)(H,107,108)/p-3/b50-14-,51-26-,52-28-,53-30-,54-32-,55-34-,56-36-,57-38-,58-40+,59-42+,60-44+/t62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73+,74-,75-,76-,77-,78+,79+,80+,81+,83+,84-,85+,86-,87-/m1/s1 [H]\C(C)=C(/C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]3([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(O)[C@]3([H])O[C@]3([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O seed:cpd23575 BBTPYXSUGHNSLQ-JNXKOXNNSA-K MNXM8501 1D-myo-inositol (1,2,3) trisphosphate C6H9O15P3 -6 414.0512 InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4+,5-,6+ [H][C@]1(O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]1([H])O seed:cpd24654 GKDKOMAJZATYAY-QWBQGLJISA-H MNXM8502 1D-myo-inositol (1,2,3,4) tetrakisphosphate C6H8O18P4 -8 492.0164 InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3+,4+,5-,6+/m1/s1 [H][C@@]1(O)[C@@]([H])(O)[C@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@@]1([H])OP([O-])([O-])=O seed:cpd24657 MRVYFOANPDTYBY-JIGFOQOZSA-F MNXM8503 1D-myo-inositol (1,2,3,6) tetrakisphosphate C6H8O18P4 -8 492.0164 InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3+,4+,5-,6+/m0/s1 [H][C@]1(O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]1([H])OP([O-])([O-])=O seed:cpd24652 MRVYFOANPDTYBY-FTYOSCRSSA-F MNXM8504 1D-myo-inositol 1,2,5,6-tetrakisphosphate C6H8O18P4 -8 492.0164 InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m1/s1 O[C@@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O chebi:133328 MRVYFOANPDTYBY-XCMZKKERSA-F MNXM8505 1D-myo-inositol (1,2,6) trisphosphate C6H9O15P3 -6 414.0512 InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4-,5-,6-/m1/s1 [H][C@]1(O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OP([O-])([O-])=O)[C@]([H])(OP([O-])([O-])=O)[C@]1([H])O seed:cpd24653 GKDKOMAJZATYAY-UOTPTPDRSA-H MNXM8507 D-myo-inositol 4,5-bisphosphate C6H10O12P2 -4 336.0861 InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2+,3-,4-,5+,6+/m0/s1 O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O chebi:18156 MCKAJXMRULSUKI-UZAAGFTCSA-J MNXM8509 D-psicose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1 OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO chebi:27605 BJHIKXHVCXFQLS-PUFIMZNGSA-N MNXM8511 D-Urobilin C33H38N4O6 -2 586.6791 InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,15,26-27,35H,2,7,9-14H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b28-15+ CCC1=C(C)C(=O)NC1Cc1[nH]c(\C=C2\N=C(CC3NC(=O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C chebi:4259 DOKCNDVEPDZOJQ-RWPZCVJISA-L MNXM8512 D-valine C5H11NO2 0 117.1463 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 CC(C)[C@@H]([NH3+])C([O-])=O chebi:74338 KZSNJWFQEVHDMF-SCSAIBSYSA-N MNXM8515 dalcochinin glucoside C29H34O12 0 574.5731 InChI=1S/C29H34O12/c1-12(10-38-29-27(34)26(33)25(32)21(9-30)41-29)17-7-15-16(39-17)5-4-13-24(31)23-14-6-19(35-2)20(36-3)8-18(14)37-11-22(23)40-28(13)15/h4-6,8,17,21-27,29-34H,1,7,9-11H2,2-3H3/t17-,21-,22?,23?,24+,25-,26+,27-,29-/m1/s1 [H][C@@]1(Cc2c(O1)ccc1c2OC2([H])COc3cc(OC)c(OC)cc3C2([H])[C@@]1([H])O)C(=C)CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd25785 YRUIPRJNLCHFCW-JPRGKZKNSA-N MNXM8516 dalnigrein 7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranoside C30H36O16 0 652.5972 InChI=1S/C30H36O16/c1-38-16-7-20(41-4)18(39-2)5-13(16)15-9-42-17-8-21(19(40-3)6-14(17)23(15)32)45-28-26(35)25(34)24(33)22(46-28)10-43-29-27(36)30(37,11-31)12-44-29/h5-9,22,24-29,31,33-37H,10-12H2,1-4H3/t22-,24+,25-,26+,27-,28+,29+,30+/m0/s1 COc1cc(OC)c(cc1OC)-c1coc2cc(O[C@@H]3O[C@@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2c1=O metacyc:CPD-9695 OBZQFWQGMXWKEI-FNVGUSKRSA-N MNXM8517 S2l2n2m2m C84H136N6O62 -2 NA bigg:s2l2n2m2m NA MNXM8518 L2n2m2mn C54H91N3O41 0 NA bigg:l2n2m2mn NA MNXM8520 decan-1-ol C10H22O 0 158.2811 InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3 CCCCCCCCCCO chebi:28903 MWKFXSUHUHTGQN-UHFFFAOYSA-N MNXM8521 Decarboxytetracenomycin F1 C19H14O5 0 322.3115 InChI=1S/C19H14O5/c1-8-2-12(20)5-10-3-9-4-11-6-13(21)7-14(22)16(11)19(24)17(9)18(23)15(8)10/h2-3,5-7,20-23H,4H2,1H3 Cc1cc(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12 chebi:31458 QZJGAJSUXRIADY-UHFFFAOYSA-N MNXM8522 Delphinidin 3-O-sophoroside C27H29O17 -1 625.5095 InChI=1S/C27H30O17/c28-6-16-19(35)21(37)23(39)26(42-16)44-25-22(38)20(36)17(7-29)43-27(25)41-15-5-10-11(31)3-9(30)4-14(10)40-24(15)8-1-12(32)18(34)13(33)2-8/h1-5,16-17,19-23,25-29,35-39H,6-7H2,(H4-,30,31,32,33,34)/p-1/t16-,17-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80439 UYLDMCQVSGIZMI-ROOKUYIKSA-M MNXM8523 2-demethylmenaquinol-10 C60H88O2 0 841.3395 InChI=1S/C60H88O2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)43-44-56-45-59(61)57-41-12-13-42-58(57)60(56)62/h12-13,23,25,27,29,31,33,35,37,39,41-43,45,61-62H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-43+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O chebi:84546 FNBTZSJWSSLPPL-ALCXCGRTSA-N MNXM8524 2-demethylmenaquinol-11 C65H96O2 0 909.4565 InChI=1S/C65H96O2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)47-48-61-49-64(66)62-45-13-14-46-63(62)65(61)67/h13-14,25,27,29,31,33,35,37,39,41,43,45-47,49,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,48H2,1-12H3/b51-27+,52-29+,53-31+,54-33+,55-35+,56-37+,57-39+,58-41+,59-43+,60-47+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O chebi:84548 WVRZWRAIHITKPI-SOKMHQJSSA-N MNXM8525 2-demethylmenaquinol-12 C70H104O2 0 977.5736 InChI=1S/C70H104O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53,71-72H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3/b55-29+,56-31+,57-33+,58-35+,59-37+,60-39+,61-41+,62-43+,63-45+,64-47+,65-51+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O chebi:84551 NKCMHMXWLADGOV-RVHIBIGXSA-N MNXM8526 2-demethylmenaquinol-13 C75H112O2 0 1045.6906 InChI=1S/C75H112O2/c1-58(2)29-17-30-59(3)31-18-32-60(4)33-19-34-61(5)35-20-36-62(6)37-21-38-63(7)39-22-40-64(8)41-23-42-65(9)43-24-44-66(10)45-25-46-67(11)47-26-48-68(12)49-27-50-69(13)51-28-52-70(14)55-56-71-57-74(76)72-53-15-16-54-73(72)75(71)77/h15-16,29,31,33,35,37,39,41,43,45,47,49,51,53-55,57,76-77H,17-28,30,32,34,36,38,40,42,44,46,48,50,52,56H2,1-14H3/b59-31+,60-33+,61-35+,62-37+,63-39+,64-41+,65-43+,66-45+,67-47+,68-49+,69-51+,70-55+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O chebi:84553 HPJVTYODWHYFMV-ZNWIKROFSA-N MNXM8527 2-demethylmenaquinol-6 C40H56O2 0 568.8714 InChI=1S/C40H56O2/c1-30(2)15-10-16-31(3)17-11-18-32(4)19-12-20-33(5)21-13-22-34(6)23-14-24-35(7)27-28-36-29-39(41)37-25-8-9-26-38(37)40(36)42/h8-9,15,17,19,21,23,25-27,29,41-42H,10-14,16,18,20,22,24,28H2,1-7H3/b31-17+,32-19+,33-21+,34-23+,35-27+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O chebi:84539 UFAXPZAZHZPELJ-ROTSUDQPSA-N MNXM8528 2-demethylmenaquinol-7 C45H64O2 0 636.9885 InChI=1S/C45H64O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33,46-47H,11-16,18,20,22,24,26,28,32H2,1-8H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-31+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O chebi:64806 UFZDIMBXTVRBDS-SSQLMYNASA-N MNXM8529 2-demethylmenaquinol-9 C55H80O2 0 773.2225 InChI=1S/C55H80O2/c1-42(2)21-13-22-43(3)23-14-24-44(4)25-15-26-45(5)27-16-28-46(6)29-17-30-47(7)31-18-32-48(8)33-19-34-49(9)35-20-36-50(10)39-40-51-41-54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,23,25,27,29,31,33,35,37-39,41,56-57H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-39+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O chebi:84542 WJUVWMHFGHNQJZ-RNFPTGGASA-N MNXM8532 desferrimycobactin T C46H75N5O10 0 858.1152 InChI=1S/C46H75N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56/h20-21,26,29,35,37-39,52,58-59H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55)/t35-,37+,38+,39+/m1/s1 CCCCCCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(=N1)c1ccccc1O)C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(O)C1=O chebi:61168 FLJNVPAGIYBTDU-XWINOZFQSA-N MNXM8534 desferrioxamine G C27H50N6O10 0 618.7201 InChI=1S/C27H50N6O10/c28-16-4-1-7-19-31(41)24(36)12-10-22(34)29-17-5-2-8-20-32(42)25(37)13-11-23(35)30-18-6-3-9-21-33(43)26(38)14-15-27(39)40/h41-43H,1-21,28H2,(H,29,34)(H,30,35)(H,39,40) [NH3+]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC([O-])=O chebi:50439 MIVGUYBAQIHKPJ-UHFFFAOYSA-N MNXM8535 desoxyhemigossypol C15H16O3 0 244.2857 InChI=1S/C15H16O3/c1-7(2)12-9-4-8(3)5-11-13(9)10(6-18-11)14(16)15(12)17/h4-5,7,16-17H,6H2,1-3H3 CC(C)c1c(O)c(O)c2COc3cc(C)cc1c23 seed:cpd25717 UACUHHDLYFQIDS-UHFFFAOYSA-N MNXM8537 DFA IV C12H20O10 0 324.2812 InChI=1S/C12H20O10/c13-3-11-10(18)8(16)6(22-11)2-20-12(4-14)9(17)7(15)5(21-12)1-19-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1 [H][C@@]1(O)[C@@]2([H])CO[C@]3(CO)O[C@]([H])(CO[C@](CO)(O2)[C@@]1([H])O)[C@@]([H])(O)[C@]3([H])O seed:cpd26852 WMUHBTATSZQNJG-TWOHWVPZSA-N MNXM8538 diaminobutyryl-citryl-ethanolamine C12H21N3O8 0 335.3104 InChI=1S/C12H21N3O8/c13-2-4-23-9(17)6-12(22,11(20)21)5-8(16)15-3-1-7(14)10(18)19/h7,22H,1-6,13-14H2,(H,15,16)(H,18,19)(H,20,21) [NH3+]CCOC(=O)CC(O)(CC([O-])=[NH+]CCC([NH3+])C([O-])=O)C([O-])=O seed:cpd23478 LSPLPRKUZOPVTF-UHFFFAOYSA-N MNXM8540 digiproside C29H43O8 -1 519.6475 InChI=1S/C29H43O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,14-15,17-21,23-26,31-34H,4-11,13H2,1-3H3/q-1/t15?,17?,18?,19?,20-,21?,23?,24?,25+,26?,27?,28?,29?/m0/s1 [H]C1(CCC2(O)C3([H])CCC4([H])CC([H])(CCC4(C)[C@@]3([H])CCC12C)OC1([H])OC([H])(C)C([H])(O)C([H])(O)[C@@]1([H])O)c1cc(=O)o[cH-]1 seed:cpd22707 SXHQZODHCQDQHK-ROAUBKGHSA-N MNXM8541 Dlnlcgcrn C27H47NO4 0 NA bigg:dlnlcgcrn NA MNXM8542 8-O-methyldihydrosterigmatocystin C19H16O6 0 340.3267 InChI=1S/C19H16O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-5,8-9,19H,6-7H2,1-2H3/t9-,19+/m0/s1 [H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(OC)c1c2=O chebi:72678 WSBZDTWHZJNGKQ-ZRNGKTOUSA-N MNXM8543 Dhcrm hs C18H38NO2RCO NA bigg:dhcrm_hs MNXM8545 dihydrophaseic acid C15H21O5 -1 281.3248 InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/p-1/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1 C\C(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2)=C\C([O-])=O chebi:23757 XIVFQYWMMJWUCD-VSTJRZLJSA-M MNXM8546 dihydrosorgoleone C22H32O4 0 360.4871 InChI=1S/C22H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,23-25H,1,4,7,10-16H2,2H3/b6-5-,9-8- [H]\C(CCCCCCCc1c(O)c(O)cc(OC)c1O)=C(/[H])C\C([H])=C(\[H])CC=C seed:cpd22619 YCVAMKLKWGHZGC-AFJQJTPPSA-N MNXM8547 CPD-11949 C11H10NO4SR 0 CC1OC(=NC1C(=O)S*)c1cccc(O)c1O metacyc:CPD-11949 MNXM8548 Dihydrozeatin-O-glucoside C16H25N5O6 0 383.3996 InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8?,9-,11-,12+,13-,16-/m1/s1 CC(CCNc1ncnc2[nH]cnc12)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:80499 QRZHDHJUYBONQQ-UFZVAZPKSA-N MNXM8549 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine C44H84NO8P 0 786.1134 InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC chebi:74669 SNKAWJBJQDLSFF-NVKMUCNASA-N MNXM8550 DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH C6H7O24P6 -11 648.954 InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(28-34(17,18)19)5(3(1)26-32(11,12)13)29-36(23,24)30-35(20,21)22/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-11/t1-,2-,3+,4-,5-,6-/m1/s1 [H][C@@]1(O)[C@@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OP([O-])(=O)OP([O-])([O-])=O)[C@@]1([H])OP([O-])([O-])=O seed:cpd26872 DKLABXZLIOMPIM-UOTPTPDRSA-C MNXM8552 deoxycohumulone C20H28O4 0 332.4339 InChI=1S/C20H28O4/c1-11(2)7-9-14-18(22)15(10-8-12(3)4)20(24)16(19(14)23)17(21)13(5)6/h7-8,13,22-24H,9-10H2,1-6H3 CC(C)C(=O)c1c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c1O chebi:134353 KKFIZYKKQLWBKH-UHFFFAOYSA-N MNXM8553 Acnacngalgbside hs C72H121N4O43RCO NA bigg:acnacngalgbside_hs MNXM8558 Dcsptn1crn C29H47NO4 0 NA bigg:dcsptn1crn NA MNXM8562 Donor NA seed:cpd11850 MNXM8563 Double-Stranded-DNA-with-terminal-PO4s NA seed:cpd26982 MNXM8564 DsrC-disulfide-form NA seed:cpd26984 MNXM8568 dTDP-beta-D-mycarose C17H26N2O14P2 -2 544.342 InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-2/t9-,10+,11-,12-,13-,14-,17+/m1/s1 C[C@H]1O[C@@H](C[C@](C)(O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:32337 WILFWCJMOXHLEQ-RUJHFGLSSA-L MNXM8569 dTDP-beta-D-oliose C16H24N2O14P2 -2 530.3154 InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,10-,11-,12-,13-,14+/m1/s1 C[C@H]1O[C@@H](C[C@@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:32338 GLUZBIYLBPDBPE-DKYFYASOSA-L MNXM8571 dTDP-L-ristosamine C16H26N3O13P2 -1 530.338 InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-1/t8-,9+,10-,11+,12+,13+,14-/m0/s1 C[C@@H]1O[C@@H](C[C@@H]([NH3+])[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:81495 CEQVCLWWGAYCPR-KUJJACLUSA-M MNXM8573 all-cis-8,11,14,17-icosatetraenoic acid C20H31O2 -1 303.4595 InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12- CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O chebi:71488 HQPCSDADVLFHHO-LTKCOYKYSA-M MNXM8574 Eicostetcrn C27H45NO4 0 NA bigg:eicostetcrn NA MNXM8576 Elaidcrn C25H47NO4 0 NA bigg:elaidcrn NA MNXM8579 epsilon-caprolactam C6H11NO 0 113.1576 InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) O=C1CCCCCN1 chebi:28579 JBKVHLHDHHXQEQ-UHFFFAOYSA-N MNXM8593 esculetin C9H6O4 0 178.1415 InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H Oc1cc2ccc(=O)oc2cc1O chebi:490095 ILEDWLMCKZNDJK-UHFFFAOYSA-N MNXM8594 Etherolenic acid C18H27O3 -1 291.4057 InChI=1S/C18H28O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h3-4,9,11,13-14,16-17H,2,5-8,10,12,15H2,1H3,(H,19,20)/p-1/b4-3-,11-9-,16-13+,17-14+ CC\C=C/C=C/O\C=C\C=C/CCCCCCCC([O-])=O chebi:80443 QWRJRLCIDLDGLM-GTTHPXIQSA-M MNXM8595 ethyl acetate C4H8O2 0 88.1051 InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 CCOC(C)=O chebi:27750 XEKOWRVHYACXOJ-UHFFFAOYSA-N MNXM8596 Eumelanin NA NA NA reactome:5662678 NA MNXM8598 F1a C22H37N2O15X 0 NA bigg:f1a MNXM8599 Factor-Va NA seed:cpd27049 MNXM8600 Fatty acid (Anteiso-C17:1) C17H31O2 -1 267 NA seed:cpd15597 MNXM8601 Fatty acid (Iso-C16:1) C16H29O2 -1 253 NA seed:cpd15599 MNXM8602 Fatty acid (Iso-C17:1) C17H31O2 -1 267 NA seed:cpd15601 MNXM8603 Fatty Acid (n-C5:0 ACP) C5H9OX NA seed:cpd17010 MNXM8605 ferreirin C16H14O6 0 302.2788 InChI=1S/C16H14O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3 COc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(O)c1 chebi:5018 CBEPNYOFLRIAGR-UHFFFAOYSA-N MNXM8608 ferrocytochrome c3 chebi:17714 MNXM8611 Fibrinopeptide A NA seed:cpd11787 MNXM8615 FORMYL-THF-GLU-N NA seed:cpd27039 MNXM8617 free-fatty-acids-diene-even-CoA 0 NA seed:cpd16804 MNXM8618 Fucgalgbside hs C56H99N2O31RCO NA bigg:fucgalgbside_hs MNXM8620 fused thiol:disulfide interchange protein (reduced) X 0 NA seed:cpd15451 MNXM8623 gibberellin A25 C20H23O6 -3 359.3947 InChI=1S/C20H26O6/c1-10-8-19-9-11(10)4-5-12(19)20(17(25)26)7-3-6-18(2,16(23)24)14(20)13(19)15(21)22/h11-14H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,14-,18-,19+,20-/m1/s1 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@@]1([H])[C@]2(CCC[C@@]1(C)C([O-])=O)C([O-])=O chebi:72601 XOUJCIPAKFLTCI-POPXMCHDSA-K MNXM8624 Gibberellin A29-catabolite C19H20O6 -2 344.3596 InChI=1S/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14+,17+,18-,19-/m0/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@@]1([H])C2=CC(=O)C[C@@]1(C)C([O-])=O chebi:29592 CFYSKMXAQIWPNE-SBECISRQSA-L MNXM8625 Gibberellin A34-catabolite C19H20O6 -2 344.3596 InChI=1S/C19H22O6/c1-8-6-19-7-9(8)3-4-11(19)10-5-12(20)15(21)18(2,17(24)25)13(10)14(19)16(22)23/h5,9,11,13-15,21H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/p-2/t9-,11+,13-,14-,15+,18+,19+/m1/s1 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@@]1([H])C2=CC(=O)[C@H](O)[C@@]1(C)C([O-])=O chebi:29594 ZHUFJGRQVHLFRM-ONBGMUNTSA-L MNXM8626 gibberellin A51-catabolite C19H20O5 -2 328.3602 InChI=1S/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/p-2/t10-,13+,14-,15-,18-,19+/m1/s1 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@@]1([H])C2=CC(=O)C[C@@]1(C)C([O-])=O chebi:29600 JBJGOHHQQSPYTO-BLMVKCSQSA-L MNXM8627 gibberellin A8-catabolite C19H20O7 -2 360.359 InChI=1S/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/p-2/t10-,12+,13+,14-,17-,18-,19-/m0/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@@]1([H])C2=CC(=O)[C@H](O)[C@@]1(C)C([O-])=O chebi:29604 NAOFYNMJUGRAFS-UWSJOQIXSA-L MNXM8628 Galgalgalthcrm hs C54H96NO32RCO NA bigg:galgalgalthcrm_hs MNXM8629 Galacglcgalgbside hs C64H112N3O37RCO NA bigg:galacglcgalgbside_hs MNXM8630 galactogen chebi:16883 MNXM8632 gamma-butyrolactone C4H6O2 0 86.0892 InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 O=C1CCCO1 chebi:42639 YEJRWHAVMIAJKC-UHFFFAOYSA-N MNXM8633 gamma-glutamyl-beta-aminopropiononitrile C8H13N3O3 0 199.2071 InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1 [NH3+][C@@H](CCC(=O)NCCC#N)C([O-])=O chebi:28092 VQPVVWAFTIFKDD-LURJTMIESA-N MNXM8635 Lnlncgcrn C25H43NO4 0 NA bigg:lnlncgcrn NA MNXM8636 Gm3 hs C41H72N2O20RCO NA bigg:gm3_hs MNXM8637 Gd1a hs C66H111N4O38RCO NA bigg:gd1a_hs MNXM8638 Gd1b2 hs C66H111N4O38RCO NA bigg:gd1b2_hs MNXM8639 Gd1c hs C66H111N4O38RCO NA bigg:gd1c_hs MNXM8640 generic acyl alcohol for wax esters NA seed:cpd16600 MNXM8641 generic acyl-acp for phospholipids NA seed:cpd16596 MNXM8642 generic acyl-acp for triacylglycerols NA seed:cpd16597 MNXM8643 generic fatty acid chain for free molecules (mass) NA seed:cpd16601 MNXM8644 generic free polysaccharide (mass) NA seed:cpd16663 MNXM8645 generic peptidoglycan (mass) NA seed:cpd16661 MNXM8646 generic phospholipid (mass) NA seed:cpd16662 MNXM8647 generic udp-polysaccharide C7H11N2O5 -1 203 NA seed:cpd16667 MNXM8648 generic wax esters C7H11N2O5 -1 203 NA seed:cpd16668 MNXM8649 generic wax esters (mass) NA seed:cpd16669 MNXM8650 geranyl acetate C12H20O2 0 196.286 InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+ CC(C)=CCC\C(C)=C\COC(C)=O chebi:5331 HIGQPQRQIQDZMP-DHZHZOJOSA-N MNXM8654 Globin-Fragments NA seed:cpd27160 MNXM8655 glucoiberin C11H20NO10S3 -1 422.473 InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1 CS(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O chebi:5406 PHYYADMVYQURSX-WWFIZPDBSA-M MNXM8656 gluconapin(1-) C11H18NO9S2 -1 372.392 InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1 OC[C@H]1O[C@@H](S\C(CCC=C)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:5411 PLYQBXHVYUJNQB-IIPHORNXSA-M MNXM8657 glucoraphanin(1-) C12H22NO10S3 -1 436.499 InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1 CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O chebi:5415 GMMLNKINDDUDCF-BYNGITTOSA-M MNXM8658 GLUCOSYL-GLYCOGENIN NA seed:cpd27108 MNXM8659 glucosyl-oleandomycin C41H72NO17 1 851.0063 InChI=1S/C41H71NO17/c1-17-14-41(16-52-41)37(49)20(4)29(44)19(3)23(7)55-38(50)22(6)35(57-28-13-26(51-11)30(45)24(8)54-28)21(5)34(17)58-40-36(25(42(9)10)12-18(2)53-40)59-39-33(48)32(47)31(46)27(15-43)56-39/h17-36,39-40,43-48H,12-16H2,1-11H3/p+1/t17-,18+,19-,20+,21+,22+,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+,34-,35-,36+,39?,40-,41+/m0/s1 [H][C@@]1(C)C[C@]([H])([NH+](C)C)[C@@]([H])(OC2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O[C@@]2([H])[C@@]([H])(C)C[C@@]3(CO3)C(=O)[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)[C@@]([H])(C)OC(=O)[C@]([H])(C)[C@@]([H])(O[C@@]3([H])C[C@]([H])(OC)[C@@]([H])(O)[C@]([H])(C)O3)[C@]2([H])C)O1 seed:cpd24104 DGXXZLIJQKOLQC-GZFACOMDSA-O MNXM8664 gly-asn-L C6H11N3O4 0 189 NA seed:cpd11581 MNXM8666 Gly-Cys C5H10N2O3S 0 178.21 InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 [NH3+]CC(=O)N[C@@H](CS)C([O-])=O chebi:73890 MFBYPDKTAJXHNI-VKHMYHEASA-N MNXM8667 gly-glu-L C7H11N2O5 -1 203 NA seed:cpd11592 MNXM8669 Gly-Phe C11H14N2O3 0 222.2405 InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1 [NH3+]CC(=O)N[C@@H](Cc1ccccc1)C([O-])=O chebi:73912 JBCLFWXMTIKCCB-VIFPVBQESA-N MNXM8670 gly-pro-L C7H12N2O3 0 172 NA seed:cpd11588 MNXM8671 Gly-Tyr C11H14N2O4 0 238.2399 InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1 [NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C([O-])=O chebi:73517 XBGGUPMXALFZOT-VIFPVBQESA-N MNXM8672 glyceraldehyde C3H6O3 0 90.0779 InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 [H]C(=O)C(O)CO chebi:5445 MNQZXJOMYWMBOU-UHFFFAOYSA-N MNXM8673 glycerol teichoic acid (n=45), linked, D-ala substituted C326H584N55O304P46R -48 NA seed:cpd15668 MNXM8674 glycerol teichoic acid (n=45), linked, glucose substituted C461H809N10O484P46R -48 NA seed:cpd15669 MNXM8675 glycerol teichoic acid (n=45), linked, unsubstituted C191H359N10O259P46R -48 NA seed:cpd15667 MNXM8677 glycodeoxycholate C26H42NO5 -1 448.6159 InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCC([O-])=O chebi:82982 WVULKSPCQVQLCU-BUXLTGKBSA-M MNXM8680 glycogen(n) NA seed:cpd16177 MNXM8681 Glygn2 C66H111O56X 0 NA bigg:glygn2 MNXM8683 glycosaminoglycan chebi:18085 MNXM8684 Glycosyl-N-acylsphingosine C25H46NO8R 0 NA seed:cpd02323 MNXM8685 Gm1b hs C55H95N3O30RCO NA bigg:gm1b_hs MNXM8687 Gomphrenin-I C24H25N2O13 -1 549.4614 InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p-1/t12-,14-,17+,18+,19-,20+,24+/m0/s1 OC[C@H]1O[C@@H](Oc2cc3c(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@H]([NH2+]C(=C3)C([O-])=O)C([O-])=O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:5518 YUDKHXMQDKVDGU-FMOSSLLZSA-M MNXM8688 gossypol C30H30O8 0 518.5544 InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O chebi:28584 QBKSWRVVCFFDOT-UHFFFAOYSA-N MNXM8689 Gp1c hs C99H159N7O62RCO NA bigg:gp1c_hs MNXM8690 Gp1calpha hs C99H159N7O62RCO NA bigg:gp1calpha_hs MNXM8691 Gq1b hs C88H143N6O54RCO NA bigg:gq1b_hs MNXM8692 Gq1c hs C88H143N6O54RCO NA bigg:gq1c_hs MNXM8693 Gt1a hs C77H127N5O46RCO NA bigg:gt1a_hs MNXM8694 Gt1alpha hs C77H127N5O46RCO NA bigg:gt1alpha_hs MNXM8695 Gt1b hs C77H127N5O46RCO NA bigg:gt1b_hs MNXM8696 Guanine15-in-tRNA-with-GUN-anticodon NA seed:cpd27197 MNXM8697 harmalol C12H13N2O 1 201.2439 InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3/p+1 CC1=[NH+]CCc2c1[nH]c1cc(O)ccc21 chebi:27943 RHVPEFQDYMMNSY-UHFFFAOYSA-O MNXM8698 Hemigossypol C15H16O4 0 260.2851 InChI=1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3 CC(C)c1c(O)c(O)c(C=O)c2c(O)cc(C)cc12 chebi:5654 WWHRTLINNBKCGL-UHFFFAOYSA-N MNXM8699 hemigossypol-6-methyl ether C16H18O4 0 274.3117 InChI=1S/C16H18O4/c1-8(2)13-10-5-9(3)6-12(18)14(10)11(7-17)15(19)16(13)20-4/h5-8,18-19H,1-4H3 COc1c(O)c(C=O)c2c(O)cc(C)cc2c1C(C)C seed:cpd25720 XOXRFBVTHNRDNY-UHFFFAOYSA-N MNXM8700 heparan sulfate (C12H19NO20S3)n 0 chebi:28815 MNXM8702 Heparan-NAc-Glc NA seed:cpd27233 MNXM8703 Heparan-sulfate-3-N-disulfate NA seed:cpd27237 MNXM8704 heparin glucosamine chebi:27619 MNXM8705 heptadecanoate (C17:0) C17H33O2 -1 269 NA seed:cpd15609 MNXM8706 heptadecanoate (n-C17:0) C17H33O2 269 NA seed:cpd17019 MNXM8707 Hpdcacrn C24H47NO4 0 NA bigg:hpdcacrn NA MNXM8708 heptadecanoyl-ACP (n-C17:0ACP) C17H33OX NA seed:cpd17018 MNXM8709 heptadecenoate (n-C17:1) C17H31O2 267 NA seed:cpd17020 MNXM8710 heptadecenoyl ACP (C17:1ACP) C17H31OX NA seed:cpd17021 MNXM8711 heptanal C7H14O 0 114.1855 InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3 CCCCCCC=O chebi:34787 FXHGMKSSBGDXIY-UHFFFAOYSA-N MNXM8713 hexachlorocyclohexane C6H6Cl6 0 290.83 InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl chebi:24536 JLYXXMFPNIAWKQ-UHFFFAOYSA-N MNXM8714 Hexccrn C33H65NO4 0 NA bigg:hexccrn NA MNXM8716 Hdcecrn C23H43NO4 0 NA bigg:hdcecrn NA MNXM8717 hexaketide pyrone C12H9O5 -1 233.1974 InChI=1S/C12H10O5/c1-6-2-7(13)3-9(15)12(6)10-4-8(14)5-11(16)17-10/h2-5,13-15H,1H3/p-1 Cc1cc(O)cc(O)c1-c1cc([O-])cc(=O)o1 seed:cpd22994 PNZHRLSVSIGZON-UHFFFAOYSA-M MNXM8718 hexanal C6H12O 0 100.1589 InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3 [H]C(=O)CCCCC chebi:88528 JARKCYVAAOWBJS-UHFFFAOYSA-N MNXM8720 His-Leu C12H20N4O3 0 268.3122 InChI=1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1 CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C([O-])=O chebi:5729 MMFKFJORZBJVNF-UWVGGRQHSA-N MNXM8724 hydroxamic acid anion chebi:24648 MNXM8725 Ebastineoh C32H39NO3 0 NA bigg:ebastineoh NA MNXM8728 Fuc13galacglcgal14acglcgalgluside hs C64H112N3O36RCO NA bigg:fuc13galacglcgal14acglcgalgluside_hs MNXM8729 1-aci-nitro-2-(1H-indol-3-yl)ethane C10H10N2O2 0 190.1986 InChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2,(H,13,14) O[N+]([O-])=CCc1c[nH]c2ccccc12 chebi:136445 LZEDEUNADWSJKX-UHFFFAOYSA-N MNXM8730 N-(indole-3-acetyl)-L-aspartate(2-) C14H12N2O5 -2 288.2566 InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-/m0/s1 [O-]C(=O)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C([O-])=O chebi:133482 VAFNMNRKDDAKRM-NSHDSACASA-L MNXM8731 IAA-N-Glc C16H18NO7 -1 336.3172 InChI=1S/C16H19NO7/c18-7-11-13(21)14(22)15(23)16(24-11)17-6-8(5-12(19)20)9-3-1-2-4-10(9)17/h1-4,6,11,13-16,18,21-23H,5,7H2,(H,19,20)/p-1/t11-,13-,14+,15-,16?/m1/s1 [H][C@]1(CO)OC([H])(n2cc(CC([O-])=O)c3ccccc23)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd25734 MVSQEPAOMLRIRW-YJUJGKJLSA-M MNXM8732 indole-3-glycol C10H11NO2 0 177.1998 InChI=1S/C10H11NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-5,10-13H,6H2 OCC(O)c1c[nH]c2ccccc12 seed:cpd27282 XNJDZRGYWQBBMZ-UHFFFAOYSA-N MNXM8733 indole-3-glycolate C10H8NO3 -1 190.176 InChI=1S/C10H9NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,9,11-12H,(H,13,14)/p-1 OC(C([O-])=O)c1c[nH]c2ccccc12 seed:cpd27283 DJFPJDMKYOGJGU-UHFFFAOYSA-M MNXM8734 indole-3-glyoxal C10H7NO2 0 173.1681 InChI=1S/C10H7NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,11H [H]C(=O)C(=O)c1c[nH]c2ccccc12 chebi:133418 KPDBTUMJILFRNQ-UHFFFAOYSA-N MNXM8735 indol-3-ylacetothiohydroxamate-O-sulfonate C10H8N2O4S2 -2 286 InChI=1S/C10H10N2O4S2/c13-18(14,15)16-12-10(17)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,17)(H,13,14,15)/CRV:18.6 NA seed:cpd24359 NA MNXM8736 Inositol phosphorylceramide, ceramide-1 (24C), yeast-specific C48H95NO11P -1 892 NA seed:cpd15243 MNXM8737 Inositol phosphorylceramide, ceramide-1 (26C), yeast-specific C50H99NO11P -1 920 NA seed:cpd15244 MNXM8738 Inositol phosphorylceramide, ceramide-2 (24C), yeast-specific C48H95NO12P -1 908 NA seed:cpd15245 MNXM8739 Inositol phosphorylceramide, ceramide-2 (26C), yeast-specific C50H99NO12P -1 936 NA seed:cpd15246 MNXM8740 Inositol phosphorylceramide, ceramide-3 (24C), yeast-specific C48H95NO13P -1 924 NA seed:cpd15247 MNXM8741 Inositol phosphorylceramide, ceramide-3 (26C), yeast-specific C50H99NO13P -1 952 NA seed:cpd15248 MNXM8742 inositol-mannose-P-inositol-P-D-ceramide 0 NA seed:cpd16809 MNXM8743 inositol-mannose-P-inositol-P-P-ceramide 0 NA seed:cpd16810 MNXM8744 intermediate-methylzymosterol-II C28H44O 0 396 NA seed:cpd15213 MNXM8747 Iso-C13:0 ACP C13H25OX NA seed:cpd17009 MNXM8748 Iso-C14:0 ACP C14H27OX NA seed:cpd17011 MNXM8749 Iso-C14:0 CoA C35H59N7O17P3S -3 974 NA seed:cpd15803 MNXM8750 iso-C15:0 ACP C15H29OX NA seed:cpd17012 MNXM8751 Iso-C15:0 CoA C36H61N7O17P3S -3 988 NA seed:cpd15804 MNXM8752 Iso-C16:0 ACP C16H31OX NA seed:cpd17013 MNXM8753 Iso-C16:0 CoA C37H63N7O17P3S -3 1002 NA seed:cpd15806 MNXM8754 Iso-C17:0 ACP C17H33O1X NA seed:cpd17007 MNXM8755 Iso-C17:0 CoA C38H65N7O17P3S -3 1016 NA seed:cpd15801 MNXM8756 Iso-C6:0 ACP C6H11OX NA seed:cpd17015 MNXM8758 isoformononetin C16H12O4 0 268.2641 InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3 COc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O chebi:29608 LNIQZRIHAMVRJA-UHFFFAOYSA-N MNXM8759 Isoheptadecanoyllipoteichoic acid (n=24), linked, D-alanine substituted C193H356N24O159P24 -24 6296 NA seed:cpd15776 MNXM8760 Isoheptadecanoyllipoteichoic acid (n=24), linked, glucose substituted C265H476O255P24 -24 8480 NA seed:cpd15758 MNXM8761 Isoheptadecanoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine C313H548N24O255P24 -24 9464 NA seed:cpd15767 MNXM8762 Isoheptadecanoyllysylphophatidylglycerol C46H92N2O11P 1 879 NA seed:cpd15785 MNXM8763 Isohexadecanoyllipoteichoic acid (n=24), linked, D-alanine substituted C191H352N24O159P24 -24 6268 NA seed:cpd15781 MNXM8764 Isohexadecanoyllipoteichoic acid (n=24), linked, glucose substituted C263H472O255P24 -24 8452 NA seed:cpd15763 MNXM8765 Isohexadecanoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine C311H544N24O255P24 -24 9436 NA seed:cpd15772 MNXM8766 Isohexadecanoyllysylphophatidylglycerol C44H88N2O11P 1 851 NA seed:cpd15790 MNXM8767 3F-alpha-D-Galactosylraffinose C24H42O21 0 666.5777 InChI=1S/C24H42O21/c25-1-6-10(29)14(33)17(36)21(40-6)39-4-9-12(31)16(35)19(38)23(42-9)45-24(5-28)20(13(32)8(3-27)44-24)43-22-18(37)15(34)11(30)7(2-26)41-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22-,23-,24+/m1/s1 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O chebi:1683 ZJTKROCMWYBRPX-DFMCVVGJSA-N MNXM8768 Isonicotinylglycine C8H7N2O3 -1 179.1533 InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-1-3-9-4-2-6/h1-4H,5H2,(H,10,13)(H,11,12)/p-1 [O-]C(=O)CNC(=O)c1ccncc1 chebi:80617 HKCLSDCBERVTCT-UHFFFAOYSA-M MNXM8770 Isopentadecanoyllipoteichoic acid (n=24), linked, D-alanine substituted C189H348N24O159P24 -24 6240 NA seed:cpd15779 MNXM8771 Isopentadecanoyllipoteichoic acid (n=24), linked, glucose substituted C261H468O255P24 -24 8424 NA seed:cpd15761 MNXM8772 Isopentadecanoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine C309H540N24O255P24 -24 9408 NA seed:cpd15770 MNXM8773 Isopentadecanoyllysylphophatidylglycerol C42H84N2O11P 1 823 NA seed:cpd15788 MNXM8774 isorhamnetin C16H11O7 -1 315.2549 InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3/p-1 COc1cc(ccc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1O chebi:6052 IZQSVPBOUDKVDZ-UHFFFAOYSA-M MNXM8775 Isotetradecanoyllipoteichoic acid (n=24), linked, D-alanine substituted C187H344N24O159P24 -24 6212 NA seed:cpd15778 MNXM8776 Isotetradecanoyllipoteichoic acid (n=24), linked, glucose substituted C259H464O255P24 -24 8396 NA seed:cpd15760 MNXM8777 Isotetradecanoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine C307H536N24O255P24 -24 9380 NA seed:cpd15769 MNXM8778 Isotetradecanoyllysylphophatidylglycerol C40H80N2O11P 1 795 NA seed:cpd15787 MNXM8779 Fucacngalacglcgalgluside hs C61H105N3O34RCO NA bigg:fucacngalacglcgalgluside_hs MNXM8780 Fucacngal14acglcgalgluside hs C61H105N3O34RCO NA bigg:fucacngal14acglcgalgluside_hs MNXM8782 Justicidin B C21H16O6 0 364.3481 InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3 COc1cc2cc3COC(=O)c3c(-c3ccc4OCOc4c3)c2cc1OC chebi:6094 RTDRYYULUYRTAN-UHFFFAOYSA-N MNXM8784 Ksi deg1 C241H383N17O209S12X -13 NA bigg:ksi_deg1 MNXM8785 Ksi deg11 C180H289N12O158S9 -9 NA bigg:ksi_deg11 NA MNXM8786 Ksi deg12 C174H279N12O153S9 -9 NA bigg:ksi_deg12 NA MNXM8787 Ksi deg14 C166H267N11O145S8 -8 NA bigg:ksi_deg14 NA MNXM8788 Ksi deg15 C160H257N11O140S8 -8 NA bigg:ksi_deg15 NA MNXM8789 Ksi deg17 C152H245N10O132S7 -7 NA bigg:ksi_deg17 NA MNXM8790 Ksi deg18 C146H235N10O127S7 -7 NA bigg:ksi_deg18 NA MNXM8791 Ksi deg20 C138H223N9O119S6 -6 NA bigg:ksi_deg20 NA MNXM8792 Ksi deg21 C132H213N9O114S6 -6 NA bigg:ksi_deg21 NA MNXM8793 Ksi deg23 C124H201N8O106S5 -5 NA bigg:ksi_deg23 NA MNXM8794 Ksi deg24 C118H191N8O101S5 -5 NA bigg:ksi_deg24 NA MNXM8795 Ksi deg26 C110H179N7O93S4 -4 NA bigg:ksi_deg26 NA MNXM8796 Ksi deg27 C104H169N7O88S4 -4 NA bigg:ksi_deg27 NA MNXM8797 Ksi deg29 C96H157N6O80S3 -3 NA bigg:ksi_deg29 NA MNXM8798 Ksi deg30 C90H147N6O75S3 -3 NA bigg:ksi_deg30 NA MNXM8799 Ksi deg32 C82H135N5O67S2 -2 NA bigg:ksi_deg32 NA MNXM8800 Ksi deg33 C76H125N5O62S2 -2 NA bigg:ksi_deg33 NA MNXM8801 Ksi deg35 C68H113N4O54S -1 NA bigg:ksi_deg35 NA MNXM8802 Ksi deg36 C62H103N4O49S -1 NA bigg:ksi_deg36 NA MNXM8803 Ksi deg38 C54H91N3O41 0 NA bigg:ksi_deg38 NA MNXM8804 Ksi deg6 C210H336N15O184S11 -11 NA bigg:ksi_deg6 NA MNXM8805 Ksi deg8 C194H311N13O171S10 -10 NA bigg:ksi_deg8 NA MNXM8806 Ksi deg9 C188H301N13O166S10 -10 NA bigg:ksi_deg9 NA MNXM8807 Ksii core2 deg3 C58H94N5O46S2X -2 NA bigg:ksii_core2_deg3 MNXM8808 Ksii core2 deg6 C44H72N4O33SX -1 NA bigg:ksii_core2_deg6 MNXM8809 Ksii core2 deg8 C36H60N3O25X 0 NA bigg:ksii_core2_deg8 MNXM8810 Ksii core4 deg3 C66H107N6O51S2X -2 NA bigg:ksii_core4_deg3 MNXM8812 keto-meroacid-2-mycolate C84H163O4 -1 1235 NA seed:cpd16951 MNXM8813 keto-meroacid-3-ACP C68H129N2O9PRS -1 NA seed:cpd16957 MNXM8814 keto-meroacid-3-mycolate C83H161O4 -1 1221 NA seed:cpd16953 MNXM8817 L-alaninol C3H10NO 1 76.1171 InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/p+1/t3-/m0/s1 C[C@H]([NH3+])CO chebi:85422 BKMMTJMQCTUHRP-VKHMYHEASA-O MNXM8819 L-fructofuranose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1 OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O chebi:37725 RFSUNEUAIZKAJO-NSHGFSBMSA-N MNXM8822 L-glutaminyl-peptide chebi:16127 MNXM8823 L-isoglutamine C5H10N2O3 0 146.1445 InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m0/s1 [H][C@]([NH3+])(CCC([O-])=O)C([O-])=[NH2+] seed:cpd27300 AEFLONBTGZFSGQ-VKHMYHEASA-N MNXM8825 L-methionine R-oxide C5H11NO3S 0 165 NA seed:cpd11576 MNXM8828 L-Rhamnose-rhamnogalacturonan NA seed:cpd27370 MNXM8830 L-xylo-3-hexulose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1 OC[C@H](O)[C@@H](O)C(=O)[C@H](O)CO chebi:134214 DWJZKGYQNOQQEZ-VPENINKCSA-N MNXM8831 L-xylonate C5H9O6 -1 165.1219 InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m0/s1 OC[C@H](O)[C@@H](O)[C@H](O)C([O-])=O chebi:28146 QXKAIJAYHKCRRA-NUNKFHFFSA-M MNXM8832 Lactitol dihydrate C12H28O13 0 380.3429 InChI=1S/C12H24O11.2H2O/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12;;/h4-21H,1-3H2;2*1H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-;;/m0../s1 O.O.OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO chebi:34810 VAOUPFUEMFJHKI-MTURKXFLSA-N MNXM8833 Fucgal14acglcgalgluside hs C50H89N2O26RCO NA bigg:fucgal14acglcgalgluside_hs MNXM8834 Fuc14galacglcgalgluside hs C50H89N2O26RCO NA bigg:fuc14galacglcgalgluside_hs MNXM8835 Fucfucgalacglcgalgluside hs C56H99N2O30RCO NA bigg:fucfucgalacglcgalgluside_hs MNXM8836 lesquerolate C20H37O3 -1 325.5065 InChI=1S/C20H38O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h11,14,19,21H,2-10,12-13,15-18H2,1H3,(H,22,23)/p-1/b14-11-/t19-/m1/s1 [H]\C(CCCCCCCCCC([O-])=O)=C(/[H])C[C@]([H])(O)CCCCCC seed:cpd23279 OONXYOAWMIVMCI-KWRJMZDGSA-M MNXM8837 Lev-EIIBCD NA seed:cpd16173 MNXM8838 Lev-EIIBCD-phosphate NA seed:cpd16172 MNXM8839 L-Pimaric acid C20H29O2 -1 301.4436 InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/p-1/t16-,17+,19+,20+/m0/s1 [H][C@]12CC=C(C=C1CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C(C)C chebi:29615 RWWVEQKPFPXLGL-ONCXSQPRSA-M MNXM8840 Fucfuc12gal14acglcgalgluside hs C56H99N2O30RCO NA bigg:fucfuc12gal14acglcgalgluside_hs MNXM8841 Lgnc C24H47O2 -1 NA bigg:lgnc NA MNXM8842 Lgnccrn C31H61NO4 0 NA bigg:lgnccrn NA MNXM8843 Linear-Malto-Oligosaccharides NA seed:cpd27410 MNXM8844 Lneldc C18H31O2 -1 NA bigg:lneldc NA MNXM8845 Lneldccrn C25H45NO4 0 NA bigg:lneldccrn NA MNXM8846 Linoleoyl-groups NA seed:cpd27411 MNXM8847 Lnlccrn C25H45NO4 0 NA bigg:lnlccrn NA MNXM8848 LipopolysacharideHpspecific NA seed:cpd16107 MNXM8849 luteolin 7-O-neohesperidoside C27H29O15 -1 593.5107 InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/p-1/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O chebi:31788 SHPPXMGVUDNKLV-KMFFXDMSSA-M MNXM8850 Lysine hydrochloride (JAN) C6H15ClN2O2 0 182.649 InChI=1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H Cl.NCCCCC(N)C(O)=O kegg:D06469 BVHLGVCQOALMSV-UHFFFAOYSA-N MNXM8851 Alpa hs C3H6O5PRCO2 NA bigg:alpa_hs MNXM8852 m12dg_BS C4036H7672O1000 0 72104 NA seed:cpd11450 MNXM8853 m7G5-pppRm-mRNAs NA seed:cpd28512 MNXM8854 magnoflorine C20H24NO4 1 342.4083 InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1 [H][C@@]12Cc3ccc(OC)c(O)c3-c3c(O)c(OC)cc(CC[N+]1(C)C)c23 chebi:6641 YLRXAIKMLINXQY-ZDUSSCGKSA-O MNXM8855 malonylapiin C29H28O17 -2 648.5235 InChI=1S/C29H30O17/c30-10-29(40)11-42-28(26(29)39)46-25-24(38)23(37)19(9-41-21(36)8-20(34)35)45-27(25)43-14-5-15(32)22-16(33)7-17(44-18(22)6-14)12-1-3-13(31)4-2-12/h1-7,19,23-28,30-32,37-40H,8-11H2,(H,34,35)/p-2/t19-,23-,24+,25-,26+,27-,28+,29-/m1/s1 OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@H]2Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@@H]1O chebi:6664 JNAHTYWPEQLJRT-CQRLEKJLSA-L MNXM8856 Malonylshisonin C39H37O21 -1 841.699 InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p-1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O chebi:80435 HCZDGTUAMVKZNE-KMKFZPLVSA-M MNXM8857 malvidin 3-O-beta-D-glucoside C23H23O12 -1 491.4221 InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p-1/t17-,19-,20+,21-,23-/m1/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc([O-])c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:31799 PXUQTDZNOHRWLI-OXUVVOBNSA-M MNXM8858 mannose-inositol phosphorylceramide, ceramide-1 (24C), yeast-specific C54H105NO16P -1 1054 NA seed:cpd15259 MNXM8859 mannose-inositol phosphorylceramide, ceramide-1 (26C), yeast-specific C56H109NO16P -1 1082 NA seed:cpd15260 MNXM8860 mannose-inositol phosphorylceramide, ceramide-2 (24C), yeast-specific C54H105NO17P -1 1070 NA seed:cpd15261 MNXM8861 mannose-inositol phosphorylceramide, ceramide-2 (26C), yeast-specific C56H109NO17P -1 1098 NA seed:cpd15262 MNXM8862 mannose-inositol phosphorylceramide, ceramide-3 (24C), yeast-specific C54H105NO18P -1 1086 NA seed:cpd15263 MNXM8863 mannose-inositol phosphorylceramide, ceramide-3 (26C) C56H109NO18P -1 1114 NA seed:cpd15264 MNXM8865 Membrane-derived-oligosaccharide 6-(glycerophospho)-D-glucose NA seed:cpd12625 MNXM8866 Membrane-derived-oligosaccharide D-glucose NA seed:cpd12575 MNXM8867 mercaptoethanol C2H6OS 0 78.133 InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2 OCCS chebi:41218 DGVVWUTYPXICAM-UHFFFAOYSA-N MNXM8868 met-L-ala-L C8H15N2O3S -1 219 NA seed:cpd11590 MNXM8869 3-methylsulfinyl-L-alanine C4H9NO3S 0 151.184 InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1 [H][C@]([NH3+])(CS(C)=O)C([O-])=O seed:cpd25622 ZZLHPCSGGOGHFW-BUKSALPDSA-N MNXM8870 methotrexate disodium C20H20N8Na2O5 0 498.4029 InChI=1S/C20H22N8O5.2Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);;/q;2*+1/p-2/t13-;;/m0../s1 [Na+].[Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O chebi:50679 DASQOOZCTWOQPA-GXKRWWSZSA-L MNXM8873 methoxy-meroacid-2-mycolate C85H167O4 -1 1251 NA seed:cpd16961 MNXM8874 methoxy-meroacid-3-mycolate C84H165O4 -1 1237 NA seed:cpd16963 MNXM8875 Methylated-corrinoid-Fe-S-Proteins NA seed:cpd27517 MNXM8876 Methyl cinnamate C10H10O2 0 162.1852 InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+ COC(=O)\C=C\c1ccccc1 chebi:6857 CCRCUPLGCSFEDV-BQYQJAHWSA-N MNXM8877 methymycin C25H44NO7 1 470.6188 InChI=1S/C25H43NO7/c1-9-20-25(6,30)11-10-19(27)14(2)12-15(3)22(17(5)23(29)32-20)33-24-21(28)18(26(7)8)13-16(4)31-24/h10-11,14-18,20-22,24,28,30H,9,12-13H2,1-8H3/p+1/b11-10+/t14-,15+,16-,17-,18+,20-,21-,22+,24+,25+/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O chebi:77352 HUKYPYXOBINMND-HYUJHOPRSA-O MNXM8878 mevalonate C6H11O4 -1 147.1497 InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1 CC(O)(CCO)CC([O-])=O chebi:25350 KJTLQQUUPVSXIM-UHFFFAOYSA-M MNXM8880 C5a anaphylatoxin chebi:80542 MNXM8881 3-(8'Z,11' E,13' Z-pentadecatrienyl )catechol C21H30O2 0 314.4617 InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h2-5,7-8,15,17-18,22-23H,6,9-14,16H2,1H3/b3-2-,5-4+,8-7- [H]\C(C)=C(/[H])\C(\[H])=C(/[H])C\C([H])=C(\[H])CCCCCCCc1cccc(O)c1O seed:cpd23496 IYROWZYPEIMDDN-XTUOKWOTSA-N MNXM8882 monomethylamine CH6N 1 32 NA seed:cpd15895 MNXM8883 Morphine-3-glucuronide C23H27NO9 0 461.4618 InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22+,23-/m0/s1 [H][C@]12C=C[C@H](O)[C@@H]3Oc4c5c(C[C@H]1[NH+](C)CC[C@@]235)ccc4O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O chebi:80631 WAEXKFONHRHFBZ-ZXDZBKESSA-N MNXM8884 Morphine-6-glucuronide C23H27NO9 0 461.4618 InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1 [H][C@]12C=C[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@@H]3Oc4c5c(C[C@H]1[NH+](C)CC[C@@]235)ccc4O chebi:80581 GNJCUHZOSOYIEC-GAROZEBRSA-N MNXM8885 MtbC-Proteins NA seed:cpd27536 MNXM8886 MtmC-Proteins NA seed:cpd27537 MNXM8887 MttC-Proteins NA seed:cpd27540 MNXM8888 mycobactin T:iron C46H72FeN5O10 3 910.935 InChI=1S/C46H73N5O10.Fe/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56;/h20-21,26,29,35,37-39,52H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55);/q-2;+6/p-1/t35-,37+,38+,39-;/m1./s1 CCCCCCCCCCCCCCCCCCCC(=O)N1CCCC[C@@H]2NC(=O)[C@H]3COC4=[N+]3[Fe+]3(ON5CCCC[C@H](NC(=O)C[C@@H](C)OC2=O)C5=[O+]3)(Oc2ccccc42)O1 chebi:61174 QSWJDCVMTHKQCM-IQLGBCCESA-M MNXM8890 myo-inositol polyphosphate chebi:18087 MNXM8892 Myristoyllipoteichoic acid (n=24), linked, D-alanine substituted C187H342N24O159P24 -26 6210 NA seed:cpd15774 MNXM8893 Myristoyllipoteichoic acid (n=24), linked, glucose substituted C259H464O255P24 -24 8396 NA seed:cpd15756 MNXM8894 Myristoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine C307H536N24O255P24 -24 9380 NA seed:cpd15765 MNXM8895 Myristoyllysylphophatidylglycerol C40H80N2O11P 1 795 NA seed:cpd15783 MNXM8899 N-(3-carboxypropanoyl)-N-hydroxyputrescine C8H16N2O4 0 204.2236 InChI=1S/C8H16N2O4/c9-5-1-2-6-10(14)7(11)3-4-8(12)13/h14H,1-6,9H2,(H,12,13) [NH3+]CCCCN(O)C(=O)CCC([O-])=O chebi:50430 HJMSTRBGVUJGAI-UHFFFAOYSA-N MNXM8906 N-acetyl-D-glucosaminide C8H14NO6R 0 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1O[*] chebi:28401 MNXM8908 N-acetyl-D-phenylalanine C11H12NO3 -1 206.2184 InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m1/s1 CC(=O)N[C@H](Cc1ccccc1)C([O-])=O chebi:28203 CBQJSKKFNMDLON-SNVBAGLBSA-M MNXM8909 N-acetylarylalkylamine C2H4NOR 0 CC(=O)N* chebi:18096 MNXM8913 N-acyl-L-glutamine C6H8N2O4R -1 NC(=O)CC[C@H](NC([*])=O)C([O-])=O chebi:87584 MNXM8915 N-carbamoylglycine C3H5N2O3 -1 117.0839 InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)/p-1 NC(=O)NCC([O-])=O chebi:133351 KZVRXPPUJQRGFN-UHFFFAOYSA-M MNXM8916 N-citryl-spermidine C13H25N3O6 0 319.3541 InChI=1S/C13H25N3O6/c14-4-3-6-15-5-1-2-7-16-10(17)8-13(22,12(20)21)9-11(18)19/h15,22H,1-9,14H2,(H,16,17)(H,18,19)(H,20,21) [NH3+]CCC[NH2+]CCCC[NH+]=C([O-])CC(O)(CC([O-])=O)C([O-])=O seed:cpd22967 JJVVKHQEFSESNM-UHFFFAOYSA-N MNXM8917 N-Demethylansamitocin P-3 C31H41ClN2O9 0 621.118 InChI=1S/C31H41ClN2O9/c1-16(2)28(36)42-24-14-25(35)33-20-12-19(13-21(39-6)26(20)32)11-17(3)9-8-10-23(40-7)31(38)15-22(41-29(37)34-31)18(4)27-30(24,5)43-27/h8-10,12-13,16,18,22-24,27,38H,11,14-15H2,1-7H3,(H,33,35)(H,34,37)/b10-8+,17-9+/t18-,22+,23-,24+,27+,30+,31+/m1/s1 [H]/C1=C([H])\[C@@]([H])(OC)[C@@]2(O)C[C@]([H])(OC([O-])=[NH+]2)[C@@]([H])(C)[C@]2([H])O[C@@]2(C)[C@]([H])(CC([O-])=[NH+]c2cc(C\C(C)=C\1/[H])cc(OC)c2Cl)OC(=O)C(C)C seed:cpd21371 BOYNDXJJKZMFBK-PRWXLFGZSA-N MNXM8919 N-hydroxycadaverine C5H15N2O 1 119.1849 InChI=1S/C5H14N2O/c6-4-2-1-3-5-7-8/h7-8H,1-6H2/p+1 [NH3+]CCCCCNO chebi:50440 LXKZVBUBAAGCLE-UHFFFAOYSA-O MNXM8920 N-(long-chain-fatty-acyl)-L-glutamate C6H6NO5R -2 [O-]C(=O)CC[C@H](NC([*])=O)C([O-])=O chebi:17583 MNXM8921 N-nicotinoylglycine C8H7N2O3 -1 179.1533 InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)/p-1 [O-]C(=O)CNC(=O)c1cccnc1 chebi:7563 ZBSGKPYXQINNGF-UHFFFAOYSA-M MNXM8922 N-Palmitoylglycoprotein C42H74N5O18R 0 NA seed:cpd02157 MNXM8923 N-phospho-D-lombricine C6H14N4O9P2 -2 348.1454 InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m1/s1 [NH3+][C@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O chebi:35265 QOYUHKALUMVCHB-SCSAIBSYSA-L MNXM8926 N1-(3,4-dihydroxybenzoyl)-N8,N'8-citryl-bis(spermidine) C27H49N6O8 3 585.7117 InChI=1S/C27H46N6O8/c28-9-5-12-29-10-1-3-14-31-23(36)18-27(41,26(39)40)19-24(37)32-15-4-2-11-30-13-6-16-33-25(38)20-7-8-21(34)22(35)17-20/h7-8,17,29-30,34-35,41H,1-6,9-16,18-19,28H2,(H,31,36)(H,32,37)(H,33,38)(H,39,40)/p+3 [NH3+]CCC[NH2+]CCCC[NH+]=C([O-])CC(O)(CC([O-])=[NH+]CCCC[NH2+]CCC[NH+]=C(O)c1ccc(O)c(O)c1)C([O-])=O seed:cpd22969 WFTUITCRVHXYNE-UHFFFAOYSA-Q MNXM8930 N2m2nm C58H97N5O41 0 NA bigg:n2m2nm NA MNXM8931 NAC C17H18N2O2 0 282.337 InChI=1S/C17H18N2O2/c1-11-5-4-6-12(2)16(11)19-17(21)14-7-9-15(10-8-14)18-13(3)20/h4-10H,1-3H3,(H,18,20)(H,19,21) CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C chebi:7421 WWMCCCSLQVOFKE-UHFFFAOYSA-N MNXM8932 naphthalene-2,6-disulfonic acid C10H6O6S2 -2 286.282 InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2 [O-]S(=O)(=O)c1ccc2cc(ccc2c1)S([O-])(=O)=O chebi:41070 FITZJYAVATZPMJ-UHFFFAOYSA-L MNXM8933 an NDP-alpha-D-glucose C11H19O15P2R -2 OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:76533 MNXM8935 Neoabietic acid C20H29O2 -1 301.4436 InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/p-1/t16-,17+,19+,20+/m0/s1 [H][C@]12CCC(C=C1CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)=C(C)C chebi:29653 KGMSWPSAVZAMKR-ONCXSQPRSA-M MNXM8936 Neoagaro-oligosaccharides NA seed:cpd27668 MNXM8937 neoagarohexaose C36H56O28 0 936.813 InChI=1S/C36H56O28/c37-1-7-13(40)26(17(44)31(50)54-7)62-35-21(48)29-23(11(58-35)5-52-29)60-34-20(47)28(15(42)9(3-39)56-34)64-36-22(49)30-24(12(59-36)6-53-30)61-33-19(46)27(14(41)8(2-38)55-33)63-32-18(45)25-16(43)10(57-32)4-51-25/h7-50H,1-6H2/t7-,8-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19-,20-,21+,22+,23-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+/m1/s1 [H][C@@]1(O)[C@]2([H])CO[C@@]1([H])[C@]([H])(O)[C@]([H])(O[C@@]1([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]3([H])[C@]4([H])CO[C@@]3([H])[C@]([H])(O)[C@]([H])(O[C@@]3([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]5([H])[C@]6([H])CO[C@@]5([H])[C@]([H])(O)[C@]([H])(O[C@]5([H])[C@@]([H])(O)[C@]([H])(O)O[C@]([H])(CO)[C@]5([H])O)O6)[C@]3([H])O)O4)[C@]1([H])O)O2 seed:cpd23873 LOMHJQQPLUAPJB-AOGJQIKSSA-N MNXM8938 neocarrabiose sulfate C12H19O13S -1 403.337 InChI=1S/C12H20O13S/c13-1-3-8(25-26(18,19)20)10(6(15)11(17)22-3)24-12-7(16)9-5(14)4(23-12)2-21-9/h3-17H,1-2H2,(H,18,19,20)/p-1/t3-,4-,5+,6-,7-,8+,9+,10-,11-,12-/m1/s1 [H][C@@]12CO[C@@]([H])([C@H]1O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1OS([O-])(=O)=O)O2 metacyc:CPD-13445 OGFGYTRGDDWUKC-YBFCQOOYSA-M MNXM8939 neomethymycin C25H44NO7 1 470.6188 InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21-23,25,27,29H,11-12H2,1-8H3/p+1/b10-9+/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1 C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C chebi:77353 UEIVQYHYALXCBD-OTUJEKPESA-O MNXM8942 Nrvnccrn C31H59NO4 0 NA bigg:nrvnccrn NA MNXM8943 nogalonate C20H12O8 -2 380.3056 InChI=1S/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)/p-2 CC(=O)CC(=O)c1c(O)c2C(=O)c3c([O-])cccc3C(=O)c2cc1CC([O-])=O chebi:84897 WTOVDVFGOSWBFR-UHFFFAOYSA-L MNXM8945 Non-Rhamonsylated-Rhamnosyl-Acceptors NA seed:cpd27680 MNXM8946 norcodeine C17H20NO3 1 286.3451 InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/p+1/t10-,11+,12-,16-,17-/m0/s1 [H][C@]12C=C[C@H](O)[C@@H]3Oc4c5c(C[C@H]1[NH2+]CC[C@@]235)ccc4OC chebi:80579 HKOIXWVRNLGFOR-KOFBORESSA-O MNXM8947 Norcotinine C9H10N2O 0 162.1885 InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2,(H,11,12) O=C1CCC(N1)c1cccnc1 chebi:89406 FXFANIORDKRCCA-UHFFFAOYSA-N MNXM8948 Normorphine C16H18NO3 1 272.3185 InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/p+1/t9-,10+,12-,15-,16-/m0/s1 [H][C@]12C=C[C@H](O)[C@@H]3Oc4c5c(C[C@H]1[NH2+]CC[C@@]235)ccc4O chebi:7633 ONBWJWYUHXVEJS-ZTYRTETDSA-O MNXM8950 a nucleoside 2'-phosphate C5H8O7PR -2 OC[C@H]1O[C@@H]([*])[C@H](OP([O-])([O-])=O)[C@@H]1O chebi:78552 MNXM8952 O-citryl-ethanolamine C8H12NO7 -1 234.1839 InChI=1S/C8H13NO7/c9-1-2-16-6(12)4-8(15,7(13)14)3-5(10)11/h15H,1-4,9H2,(H,10,11)(H,13,14)/p-1 [NH3+]CCOC(=O)CC(O)(CC([O-])=O)C([O-])=O seed:cpd23477 NUXSZBCGZWMACN-UHFFFAOYSA-M MNXM8956 Odecrn C25H47NO4 0 NA bigg:odecrn NA MNXM8958 Octanoylated-domains NA seed:cpd27714 MNXM8959 oleanolic acid 3-O-beta-D-glucosiduronic acid C36H54O9 -2 630.8097 InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/p-2/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1 [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O chebi:37658 IUCHKMAZAWJNBJ-RCYXVVTDSA-L MNXM8960 oleanolate 3-beta-D-glucuronoside-(3,1)-galactoside C42H64O14 -2 792.9503 InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/p-2/t21-,22?,23-,24+,25-,26-,27-,28+,29?,30+,31?,32-,34?,35?,39-,40+,41+,42-/m0/s1 [H]C1(CO)OC([H])(OC2([H])[C@@]([H])(O)C([H])(O[C@@]3([H])CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)CC[C@@]6(CC[C@@]54C)C([O-])=O)C3(C)C)O[C@]([H])(C([O-])=O)C2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O seed:cpd25690 BQPYEFAVIPEQIK-ZCMSLZJGSA-L MNXM8961 oleanolate 3-beta-D-glucuronoside-(3,1)-galactoside-28-glucoside C48H75O19 -1 956.0982 InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-33(56)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(34(57)37(66-41)38(59)60)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/p-1/t22-,23?,24?,25-,26+,27-,28-,29+,30-,31-,32+,33+,34?,35+,36?,37-,39?,40?,41?,45-,46+,47+,48-/m0/s1 [H]C1(CO)OC([H])(OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@]([H])(OC6([H])O[C@]([H])(C([O-])=O)C([H])(O)C([H])(OC7([H])OC([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O)C(C)(C)[C@]5([H])CC[C@@]4(C)[C@]2(C)CC3)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd25692 QZMAEZWZCGBZFK-RQUNQMDJSA-M MNXM8962 Octadecenoyl-ACP C29H53N2O8PRS -1 NA seed:cpd11825 MNXM8971 oligosaccharide phosphate chebi:16916 MNXM8972 an omega-hydroxy fatty acid C2H3O3R -1 OC[*]C([O-])=O chebi:76307 MNXM8973 Oxidized thiol-containing reductant S2R2 0 [*]SS[*] chebi:79973 MNXM8975 Oxidized donor NA seed:cpd12040 MNXM8976 Oxidized azurin chebi:7833 MNXM8977 Oxidized plastocyanin CuR 2 NA seed:cpd12265 MNXM8978 oxidonitrogen(1+) NO 1 30.0056 InChI=1S/NO/c1-2/q+1 N#[O+] chebi:29120 KEJOCWOXCDWNID-UHFFFAOYSA-N MNXM8979 oxytetracycline C22H24N2O9 0 460.434 InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 [H][C@@]12[C@@H](O)[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C)C(=O)c1c(O)cccc1[C@@]3(C)O chebi:133011 IWVCMVBTMGNXQD-PXOLEDIWSA-N MNXM8980 1-O-(4-coumaroyl)-beta-D-glucose C15H18O8 0 326.2986 InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1 OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:71498 DSNCQKUYZOSARM-QVLXMGEUSA-N MNXM8981 p-cymene C10H14 0 134.2182 InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 CC(C)c1ccc(C)cc1 chebi:28768 HFPZCAJZSCWRBC-UHFFFAOYSA-N MNXM8982 4-dihydrocoumaroyl-CoA C30H40N7O18P3S -4 911.663 InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-4,6-7,15-16,19,23-25,29,38,41-42H,5,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCc1ccc(O)cc1 metacyc:CPD-12449 KGYNXBHEANIYOS-FUEUKBNZSA-J MNXM8986 Palmitoyl-protein NA seed:cpd12875 MNXM8987 Palmitoyllipoteichoic acid (n=24), linked, D-alanine substituted C191H352N24O159P24 -24 6268 NA seed:cpd15773 MNXM8988 Palmitoyllipoteichoic acid (n=24), linked, glucose substituted C263H472O255P24 -24 8452 NA seed:cpd15755 MNXM8989 Palmitoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine C311H544N24O255P24 -24 9436 NA seed:cpd15764 MNXM8990 Palmitoyllysylphophatidylglycerol C44H88N2O11P 1 851 NA seed:cpd15782 MNXM8991 ergoline-8-carboxylic acid C16H16N2O2 0 268.3104 InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,12,14,17H,6,8H2,1H3,(H,19,20)/t12-,14-/m1/s1 [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C[NH+]2C)C([O-])=O seed:cpd23372 RJNCJTROKRDRBW-TZMCWYRMSA-N MNXM8992 PchF NA seed:cpd27834 MNXM8993 pelargonidin 3-O-beta-D-p-coumaroylglucoside C30H26O12 0 578 InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)41-23-13-20-21(34)11-19(33)12-22(20)40-29(23)16-4-8-18(32)9-5-16/h1-13,24,26-28,30,36-38H,14H2,(H3-,31,32,33,34,35)/t24-,26-,27+,28-,30-/m1/s1/CRV:34-1,40+1 NA seed:cpd24774 NA MNXM8994 pelargonidin-3,5-diglucoside-5-O-p-coumaroylglucoside C36H36O17 0 740 InChI=1S/C36H36O17/c37-14-25-28(42)30(44)32(46)36(52-25)51-24-13-21-22(49-34(24)17-4-8-19(39)9-5-17)11-20(40)12-23(21)50-35-33(47)31(45)29(43)26(53-35)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h1-13,25-26,28-33,35-37,42-47H,14-15H2,(H2-,38,39,40,41)/t25-,26-,28-,29-,30+,31+,32-,33-,35?,36?/m1/s1/CRV:40-1,49+1 NA seed:cpd24736 NA MNXM8995 Ptdcacrn C22H43NO4 0 NA bigg:ptdcacrn NA MNXM8996 penta-acyl trehalose C138H264O16 0 2176 NA seed:cpd16006 MNXM8997 pentadecanoate (n-C15:0) C15H29O2 241 NA seed:cpd17034 MNXM8998 pentadecanoyl-ACP (n-C15:0ACP) C15H29OX NA seed:cpd17029 MNXM8999 pentadecenoate (n-C15:1) C15H27O2 239 NA seed:cpd17030 MNXM9000 pentadecenoyl-ACP (C15:1ACP) C15H27OX NA seed:cpd17031 MNXM9004 Peptide formylkynurenine C12H11N3O4R2 0 NA seed:cpd12339 MNXM9005 Peptide tryptophan C12H11N3O2R2 0 NA seed:cpd12168 MNXM9006 peptidoglycan tetrapeptide, glycan chain 2 NA seed:cpd26011 MNXM9007 peptidyl-allysyl-peptide chebi:15839 MNXM9008 peptidyl-L-lysyl-peptide chebi:17018 MNXM9009 Peptidyl-tRNA C14H21N2O12PR4(C5H8O6PR)n chebi:8015 MNXM9010 pgly_BS C3736H7272O1000P100 -100 71204 NA seed:cpd11453 MNXM9011 Phenanthrene-4,5-dicarboxylate C16H8O4 -2 264.2334 InChI=1S/C16H10O4/c17-15(18)11-5-1-3-9-7-8-10-4-2-6-12(16(19)20)14(10)13(9)11/h1-8H,(H,17,18)(H,19,20)/p-2 [O-]C(=O)c1cccc2ccc3cccc(C([O-])=O)c3c12 chebi:81603 RAGXPRCIICFJIK-UHFFFAOYSA-L MNXM9012 Phenanthroviridone aglycon C20H12NO6R 0 Cc1cc(O)c2C3=C(N4[C@@H]([*])C(=O)OC4c2c1)C(=O)c1c(O)cccc1C3=O chebi:31986 MNXM9013 phenazine-1-carboxylate C13H7N2O2 -1 223.2074 InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)/p-1 [O-]C(=O)c1cccc2nc3ccccc3nc12 chebi:62248 JGCSKOVQDXEQHI-UHFFFAOYSA-M MNXM9014 phenoxy radical VI C15H11O6 -1 287.2448 InChI=1S/C15H11O6/c16-9-3-1-8(2-4-9)14(21-19)15-13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14,16-17,19H/q-1 OOC(c1ccc(O)cc1)[c-]1oc2cc(O)ccc2c1=O seed:cpd23202 UGMIBEOSFVIXLW-UHFFFAOYSA-N MNXM9017 Pglyc hs C6H12O6PRCO2R2CO2 NA bigg:pglyc_hs MNXM9019 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate) C41H76O19P3 -5 965.9548 InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37-,38+,39+,40+,41+/m1/s1 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC chebi:83422 HKWJHKSHEWVOSS-OMDJCSNQSA-I MNXM9020 phosphatidylinositol 5-phosphate chebi:37329 MNXM9023 Emgacpail hs C39H74N2O22P2RCO2R2CO2 NA bigg:emgacpail_hs MNXM9024 Em3gacpail hs C51H94N2O32P2RCO2R2CO2 NA bigg:em3gacpail_hs MNXM9025 1-acyl-2-(9-cyclopronane)-acyl-sn-glycero-3-phospholipid C15H23O8PR3 -1 [O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC(=O)CCCCCCCC1CC1[*] chebi:76594 MNXM9026 1-acyl-2-(10-methylene)-acyl-sn-glycero-3-phospholipid C15H23O8PR3 -1 [O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC(=O)CCCCCCCCC([*])=C chebi:76171 MNXM9027 Phosphorhodopsin NA seed:cpd12111 MNXM9028 pikromycin C28H48NO8 1 526.6821 InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/p+1/b12-11+/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1 CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O chebi:76800 UZQBOFAUUTZOQE-VSLWXVDYSA-O MNXM9029 pimara-8(14),15-diene C20H32 0 272.4681 InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m0/s1 [H][C@]12CC[C@@](C)(C=C)C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C chebi:8210 XDSYKASBVOZOAG-RAUXBKROSA-N MNXM9030 pinostrobin C16H14O4 0 270.28 InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m0/s1 COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1 chebi:80491 ORJDDOBAOGKRJV-AWEZNQCLSA-N MNXM9031 Plasmin NA seed:cpd11687 MNXM9034 Reduced plastocyanin CuR 1 NA seed:cpd12239 MNXM9036 poly(glycerol phosphate) chebi:60096 MNXM9037 poly[(R)-3-hydroxybutanoate]n-x chebi:17542 MNXM9039 Pre-tRNA-3-prime-half-molecules NA seed:cpd27911 MNXM9041 pro-interleukin-1beta NA seed:cpd28532 MNXM9051 [eIF5A-precursor]-hypusine C11H22N4O3R2 0 NA seed:cpd12588 MNXM9053 PROTEIN-C-TERMINAL-S-ETC-CYSTEINE NA seed:cpd27815 MNXM9057 [Protein]-L-threonine C5H8N2O3R2 NA seed:cpd21047 MNXM9059 prunetin C16H11O5 -1 283.2561 InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/p-1 COc1cc([O-])c2c(c1)occ(-c1ccc(O)cc1)c2=O chebi:8600 KQMVAGISDHMXJJ-UHFFFAOYSA-M MNXM9060 Pseudoecgonyl-CoA C30H46N8O18P3S -3 931.717 InChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-3/t15?,16?,17-,18+,20-,22+,23+,24?,28+/m0/s1 C[NH+]1C2CCC1[C@@H]([C@@H](O)C2)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:32073 LWFFRRDSDGEAQK-VISZMWHFSA-K MNXM9061 pseudoionone C13H20O 0 192.2973 InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+ CC(C)=CCC\C(C)=C\C=C\C(C)=O chebi:67207 JXJIQCXXJGRKRJ-KOOBJXAQSA-N MNXM9062 Pseudomonas aeruginosa Lipid A C80H146N2O25P2 0 NA seed:cpd17066 MNXM9063 Pseudomonas aeruginosa Lipid A precursor C56H102N2O23P2 0 NA seed:cpd17068 MNXM9064 Pseudomonas aeruginosa LPS core + KDO2-lipidA C156H274N4O95P5 0 NA seed:cpd17065 MNXM9065 pullulans chebi:26384 MNXM9067 pyrene C16H10 0 202.2506 InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H c1cc2ccc3cccc4ccc(c1)c2c34 chebi:39106 BBEAQIROQSPTKN-UHFFFAOYSA-N MNXM9068 Pyrene-4,5-dione C16H8O2 0 232.2335 InChI=1S/C16H8O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8H O=c1c2cccc3ccc4cccc(c4c23)c1=O chebi:81602 JKCATVQPENLMQJ-UHFFFAOYSA-N MNXM9069 Pyruvate-dehydrogenase-acetylDHlipoyl C10H18O2S2R -1 NA seed:cpd28011 MNXM9070 Pyruvate-dehydrogenase-lipoate C8H14OS2R 0 NA seed:cpd28013 MNXM9072 quinoline-4,6-diol C9H7NO2 0 161.1574 InChI=1S/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12) Oc1ccc2nccc(O)c2c1 chebi:28799 XFALURCRIGINGT-UHFFFAOYSA-N MNXM9073 quinoline-4,8-diol C9H7NO2 0 161.1574 InChI=1S/C9H7NO2/c11-7-4-5-10-9-6(7)2-1-3-8(9)12/h1-5,12H,(H,10,11) Oc1ccnc2c(O)cccc12 chebi:28883 PYELIMVFIITPER-UHFFFAOYSA-N MNXM9084 Reduced Vitamin K C11H9O2R 0 Cc1c(O)c2ccccc2c(O)c1[*] chebi:8784 MNXM9085 Reduced azurin chebi:8787 MNXM9086 N2m2nmn C50H84N4O36 0 NA bigg:n2m2nmn NA MNXM9089 Rhodopsin C20H28R 1 NA seed:cpd11750 MNXM9092 RING NA seed:cpd12727 MNXM9094 RNA-DNA-hybrids NA seed:cpd28039 MNXM9096 S(8)-(2-methylbutanoyl)dihydrolipoamide C13H25NO2S2 0 291.473 InChI=1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15) CCC(C)C(=O)SCCC(S)CCCCC(N)=O chebi:28692 UFNCWFSSEGPJNL-UHFFFAOYSA-N MNXM9099 S-alkyl-L-cysteine S-oxide chebi:28133 MNXM9101 2-cyclohexene-1-carboxylic acid, 1-hydroxy-6-oxo-, (2-hydroxyphenyl)methyl ester C14H14O5 0 262.258 InChI=1S/C14H14O5/c15-11-6-2-1-5-10(11)9-19-13(17)14(18)8-4-3-7-12(14)16/h1-2,4-6,8,15,18H,3,7,9H2 Oc1ccccc1COC(=O)C1(O)C=CCCC1=O seed:cpd23767 WYYMYYOXCOEMCU-UHFFFAOYSA-N MNXM9102 salvianin C42H38O24 -2 926.7378 InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p-2/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1 O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC([O-])=O)[C@@H](OC(=O)CC([O-])=O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O chebi:71606 PJBHNEIXNNZROX-QBMVVDGVSA-L MNXM9103 decanedioate C10H16O4 -2 200.2327 InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)/p-2 [O-]C(=O)CCCCCCCCC([O-])=O chebi:76283 CXMXRPHRNRROMY-UHFFFAOYSA-L MNXM9105 Short-glucans NA seed:cpd28176 MNXM9107 Acn13acngalgbside hs C72H121N4O43RCO NA bigg:acn13acngalgbside_hs MNXM9108 Acn23acngalgbside hs C72H121N4O43RCO NA bigg:acn23acngalgbside_hs MNXM9109 Acngal14acglcgalgluside hs C55H95N3O30RCO NA bigg:acngal14acglcgalgluside_hs MNXM9111 Solasodine C27H44NO2 1 414.6432 InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/p+1/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)C[NH2+]1)O2 chebi:9190 KWVISVAMQJWJSZ-VKROHFNGSA-O MNXM9115 Spc hs C23H50N2O5P NA bigg:spc_hs NA MNXM9118 Strdnccrn C25H41NO4 0 NA bigg:strdnccrn NA MNXM9119 Stcrn C25H49NO4 0 NA bigg:stcrn NA MNXM9120 Stearoyllipoteichoic acid (n=24), linked, D-alanine substituted C195H360N24O159P24 -24 6324 NA seed:cpd15775 MNXM9121 Stearoyllipoteichoic acid (n=24), linked, glucose substituted C267H480O255P24 -24 8508 NA seed:cpd15757 MNXM9122 Stearoyllipoteichoic acid (n=24), linked, N-acetyl-D-glucosamine C315H552N24O255P24 -24 9492 NA seed:cpd15766 MNXM9123 Stearoyllysylphophatidylglycerol C48H96N2O11P 1 907 NA seed:cpd15784 MNXM9125 O-Glucosylsterols NA seed:cpd27694 MNXM9129 sulfonate NA seed:cpd16207 MNXM9130 a 6-sulfo-alpha-D-quinovosyldiacylglycerol C11H15O12SR2 -1 O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O chebi:131487 MNXM9131 sulindac sulfide C20H16FO2S -1 339.404 InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/p-1/b17-9- CSc1ccc(\C=C2\C(C)=C(CC([O-])=O)c3cc(F)ccc23)cc1 chebi:75408 LFWHFZJPXXOYNR-MFOYZWKCSA-M MNXM9132 taurodeoxycholate C26H44NO6S -1 498.696 InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS([O-])(=O)=O chebi:36261 AWDRATDZQPNJFN-VAYUFCLWSA-M MNXM9133 Tegafur C8H9FN2O3 0 200.1671 InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13) Fc1cn(C2CCCO2)c(=O)[nH]c1=O chebi:32188 WFWLQNSHRPWKFK-UHFFFAOYSA-N MNXM9134 teichuronic acid (GlcA + GalNac, 45 repeating unit) C630H945N45O630P45 -45 20610 NA seed:cpd15634 MNXM9135 tert-butyl hydroperoxide C4H10O2 0 90.121 InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3 CC(C)(C)OO chebi:64090 CIHOLLKRGTVIJN-UHFFFAOYSA-N MNXM9136 tetracenomycin B1 C20H14O6 0 350.3216 InChI=1S/C20H14O6/c1-8-3-10(21)4-9-5-12-17(19(24)15(8)9)20(25)16-13(18(12)23)6-11(26-2)7-14(16)22/h3-7,21-22,24H,1-2H3 COc1cc(O)c2C(=O)c3c(O)c4c(C)cc(O)cc4cc3C(=O)c2c1 chebi:32198 CXOLVKMMHKZPPM-UHFFFAOYSA-N MNXM9137 tetracenomycin D1 C19H11O6 -1 335.2876 InChI=1S/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3/p-1 Cc1cc(O)cc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12 chebi:32201 RZKZJERAFMFNMF-UHFFFAOYSA-M MNXM9138 tetrachlorocatechol C6HCl4O2 -1 246.883 InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H/p-1 Oc1c([O-])c(Cl)c(Cl)c(Cl)c1Cl chebi:26889 RRBMVWQICIXSEO-UHFFFAOYSA-M MNXM9139 Tetpent3crn C31H51NO4 0 NA bigg:tetpent3crn NA MNXM9140 Tetpent6crn C31H51NO4 0 NA bigg:tetpent6crn NA MNXM9141 Tettet6crn C31H53NO4 0 NA bigg:tettet6crn NA MNXM9144 tetradecenoyl-[acyl-carrier protein] NA seed:cpd16234 MNXM9146 tetrahydrocorphinate C42H54N6NiO14 2 925.6023 InChI=1S/C42H54N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-14,16,19-24,28,30H,3-12,15,17-18H2,1-2H3,(H11,43,44,45,46,47,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/b32-16-;/t19-,20?,21?,22-,23+,24+,28?,30-,41-,42-;/m0./s1 [Ni++].[H]\C1=C2\N=C(C=C3NC(=CC4=NC([H])(CC5=N[C@]1([H])[C@@]([H])(CCC(O)=O)[C@]5(C)CC(O)=[NH2+])[C@@]([H])(CC(O)=O)C4([H])CCC(O)=O)[C@@]([H])(CCC(O)=O)C3([H])CC(O)=O)[C@@]([H])(CCC(O)=O)[C@]2(C)CC([NH-])=O seed:cpd24797 UMMACLAWTMGKTD-ULXBUOAMSA-N MNXM9147 3,3',5,5'-tetraiodothyroacetic acid C14H7I4O4 -1 746.8214 InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)/p-1 Oc1c(I)cc(Oc2c(I)cc(CC([O-])=O)cc2I)cc1I chebi:131194 PPJYSSNKSXAVDB-UHFFFAOYSA-M MNXM9148 tetralin C10H12 0 132.2023 InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2 C1CCc2ccccc2C1 chebi:35008 CXWXQJXEFPUFDZ-UHFFFAOYSA-N MNXM9149 Thermozeaxanthin-13 C59H90O8 0 927.3411 InChI=1S/C59H90O8/c1-41(2)24-18-16-14-13-15-17-19-31-53(61)65-40-52-54(62)55(63)56(64)57(67-52)66-49-37-47(8)51(59(11,12)39-49)35-33-45(6)30-23-28-43(4)26-21-20-25-42(3)27-22-29-44(5)32-34-50-46(7)36-48(60)38-58(50,9)10/h20-23,25-30,32-35,41,48-49,52,54-57,60,62-64H,13-19,24,31,36-40H2,1-12H3/b21-20+,27-22+,28-23+,34-32+,35-33+,42-25+,43-26+,44-29+,45-30+/t48-,49-,52-,54-,55+,56-,57?/m1/s1 CC(C)CCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80205 HHINJQKIQDURLW-UKHFUHSISA-N MNXM9150 Thermozeaxanthin-15 C61H94O8 0 955.3943 InChI=1S/C61H94O8/c1-43(2)26-20-18-16-14-13-15-17-19-21-33-55(63)67-42-54-56(64)57(65)58(66)59(69-54)68-51-39-49(8)53(61(11,12)41-51)37-35-47(6)32-25-30-45(4)28-23-22-27-44(3)29-24-31-46(5)34-36-52-48(7)38-50(62)40-60(52,9)10/h22-25,27-32,34-37,43,50-51,54,56-59,62,64-66H,13-21,26,33,38-42H2,1-12H3/b23-22+,29-24+,30-25+,36-34+,37-35+,44-27+,45-28+,46-31+,47-32+/t50-,51-,54-,56-,57+,58-,59?/m1/s1 CC(C)CCCCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80206 GUHDWRQBJQZYHJ-MLJONORXSA-N MNXM9151 Thermozeaxanthin-17 C63H98O8 0 983.4474 InChI=1S/C63H98O8/c1-45(2)28-22-20-18-16-14-13-15-17-19-21-23-35-57(65)69-44-56-58(66)59(67)60(68)61(71-56)70-53-41-51(8)55(63(11,12)43-53)39-37-49(6)34-27-32-47(4)30-25-24-29-46(3)31-26-33-48(5)36-38-54-50(7)40-52(64)42-62(54,9)10/h24-27,29-34,36-39,45,52-53,56,58-61,64,66-68H,13-23,28,35,40-44H2,1-12H3/b25-24+,31-26+,32-27+,38-36+,39-37+,46-29+,47-30+,48-33+,49-34+/t52-,53-,56-,58-,59+,60-,61?/m1/s1 CC(C)CCCCCCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80207 NYTQKXXVJXMQSW-KSJJUONRSA-N MNXM9152 Thiocarboxyadenylated-ThiS-Proteins NA seed:cpd28259 MNXM9153 thiophosgene CCl2S 0 114.982 InChI=1S/CCl2S/c2-1(3)4 ClC(Cl)=S chebi:29366 ZWZVWGITAAIFPS-UHFFFAOYSA-N MNXM9155 Thyroglobulin-3-5-diiodotyrosines NA seed:cpd28266 MNXM9156 Thyroglobulin-3-iodotyrosines NA seed:cpd28267 MNXM9157 T0AM C14H16NO2 1 230.2818 InChI=1S/C14H15NO2/c15-10-9-11-1-5-13(6-2-11)17-14-7-3-12(16)4-8-14/h1-8,16H,9-10,15H2/p+1 [NH3+]CCc1ccc(Oc2ccc(O)cc2)cc1 seed:cpd22936 OVUVNKDANCKDCK-UHFFFAOYSA-O MNXM9158 Tmndnccrn C27H43NO4 0 NA bigg:tmndnccrn NA MNXM9161 (3Z)-enoyl-CoA C25H35N7O17P3SR -4 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C/[*] chebi:85489 MNXM9163 trans-cyclopropane-keto-meroacid-1-mycolate C86H167O4 -1 1263 NA seed:cpd16982 MNXM9164 trans-cyclopropane-methoxy-meroacid-1-mycolate C87H171O4 -1 1279 NA seed:cpd16988 MNXM9165 a trans-delta2-cis-delta15-C34:2-[acp] NA seed:cpd28610 MNXM9166 trans-Delta-enoyl-acyl-ACP(n+2) NA seed:cpd16164 MNXM9167 Hdd2crn C23H43NO4 0 NA bigg:hdd2crn NA MNXM9168 trans-Octodec-2-enoyl-ACP C29H53N2O8PRS -1 NA seed:cpd11572 MNXM9169 tri-acyl trehalose C75H142O14 0 1266 NA seed:cpd16052 MNXM9170 Tag hs C3H5RCO2R2CO2R3CO2 NA bigg:tag_hs MNXM9171 trichloromethanethiol CHCl3S 0 151.443 InChI=1S/CHCl3S/c2-1(3,4)5/h5H SC(Cl)(Cl)Cl seed:cpd25096 ILSVYQNRDXIWLK-UHFFFAOYSA-N MNXM9172 Triglucosyl-1,2 dianteisoheptadecanoylglycerol C55H102O20 0 1082 NA seed:cpd15711 MNXM9173 Triglucosyl-1,2 dianteisopentadecanoylglycerol C51H94O20 0 1026 NA seed:cpd15714 MNXM9174 Triglucosyl-1,2 diisoheptadecanoylglycerol C55H102O20 0 1082 NA seed:cpd15710 MNXM9175 Triglucosyl-1,2 diisohexadecanoylglycerol C53H98O20 0 1054 NA seed:cpd15715 MNXM9176 Triglucosyl-1,2 diisopentadecanoylglycerol C51H94O20 0 1026 NA seed:cpd15713 MNXM9177 Triglucosyl-1,2 diisotetradecanoylglycerol C49H90O20 0 998 NA seed:cpd15712 MNXM9178 Triglucosyl-1,2 dimyristoylglycerol C49H90O20 0 998 NA seed:cpd15708 MNXM9179 Triglucosyl-1,2 dipalmitoylglycerol C53H98O20 0 1054 NA seed:cpd15707 MNXM9180 Triglucosyl-1,2 distearoylglycerol C57H106O20 0 1110 NA seed:cpd15709 MNXM9181 3,3',5-triiodo-L-thyronine sulfate C15H11I3NO7S -1 730.029 InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/p-1/t12-/m0/s1 [NH3+][C@@H](Cc1cc(I)c(Oc2ccc(OS([O-])(=O)=O)c(I)c2)c(I)c1)C([O-])=O chebi:35432 XBQYQXVJBNDCGY-LBPRGKRZSA-M MNXM9183 tRNA 3-(3-amino-3-carboxypropyl)-uridine chebi:17449 MNXM9185 tRNA containing 5-methylcytosine chebi:17591 MNXM9187 tRNA containing N(1)-methyladenine chebi:16801 MNXM9189 tRNA cytosine C19H26N3O20P3R2 -4 [H]O[C@H]1[C@@H](O)[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@H]([*])O[C@@H]1COP([O-])([O-])=O)n1ccc(N)nc1=O chebi:81009 MNXM9190 tRNA containing 5-methylaminomethyl-2-thiouridylate chebi:16819 MNXM9191 tRNA-Containing-N2-Methylguanine-10 NA seed:cpd28559 MNXM9192 tRNA-pseudouridine65 NA seed:cpd28584 MNXM9193 tRNA-with-uridine-54 NA seed:cpd28595 MNXM9194 tRNA(Asp)-queuosine chebi:29188 MNXM9196 Acgalfucgalacgalfuc12gal14acglcgalgluside hs C78H135N4O45RCO NA bigg:acgalfucgalacgalfuc12gal14acglcgalgluside_hs MNXM9197 Acgalfucgalacgalfucgalacglcgal14acglcgalgluside hs C92H158N5O55RCO NA bigg:acgalfucgalacgalfucgalacglcgal14acglcgalgluside_hs MNXM9200 ubiquinol-10 C59H92O4 0 865.3594 InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC chebi:64183 QNTNKSLOFHEFPK-UPTCCGCDSA-N MNXM9203 UDP-2-NH-(3OH-C12:0),3-O-(3OH-C10:0)glucosamine C37H63N3O20P2 0 NA seed:cpd17070 MNXM9206 UDP-alpha-D-galactosamine C15H24N3O16P2 -1 564.3096 InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-1/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1 [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O chebi:78717 CYKLRRKFBPBYEI-KBQKSTHMSA-M MNXM9208 UDP-N-acetyl-D-mannosamine (2NAc3N) acid C17H27O17N4P2 0 NA seed:cpd17094 MNXM9209 N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl)-D-lysine C34H52N7O24P2 -3 1004.7583 InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)36-10-5-4-6-17(35)31(51)52)37-29(50)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,44)(H,37,50)(H,38,43)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-3/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)NCCCC[C@@H]([NH3+])C([O-])=O)C([O-])=O chebi:83912 SZWLBLZDTAZJIG-PIRUYWTCSA-K MNXM9214 Unspecified-Degradation-Products NA seed:cpd28304 MNXM9215 urdamycin A C43H56O17 0 844.8945 InChI=1S/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3/t18-,19-,20+,21+,25-,26+,27-,28+,29+,31-,32-,33-,36+,37+,41-,42-,43-/m0/s1 C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2ccc([C@H]3C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O3)c(O)c2C1=O chebi:32279 FJSYXNOFZQFOAN-FXPMUEKOSA-N MNXM9216 Urdamycin B C37H44O13 0 696.7375 InChI=1S/C37H44O13/c1-15-24(49-28-11-22(38)32(40)16(2)48-28)9-10-27(47-15)50-26-12-25(46-17(3)33(26)41)19-7-8-21-31(34(19)42)36(44)20-6-5-18-13-37(4,45)14-23(39)29(18)30(20)35(21)43/h5-8,15-17,22,24-28,32-33,38,40-42,45H,9-14H2,1-4H3/t15-,16+,17+,22+,24-,25+,26+,27-,28-,32+,33+,37+/m0/s1 C[C@@H]1O[C@H](CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)c1ccc2C(=O)c3c(ccc4C[C@@](C)(O)CC(=O)c34)C(=O)c2c1O chebi:32280 RVYIFZVNJLDNAV-VSYBRGMMSA-N MNXM9217 uridine 5''-diphospho- C14H22N3O15P2 -1 534 NA seed:cpd15577 MNXM9220 uroporphyrin I C40H30N4O16 -8 822.6878 InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- [O-]C(=O)CCc1c(CC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O chebi:27484 DAFUFNRZWDWXJP-JRHDEHKPSA-F MNXM9221 Fucfuc132galacglcgal14acglcgalgluside hs C70H122N3O40RCO NA bigg:fucfuc132galacglcgal14acglcgalgluside_hs MNXM9222 Vacccrn C25H47NO4 NA bigg:vacccrn NA MNXM9223 validone 7-phosphate C7H11O8P -2 254.1323 InChI=1S/C7H13O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h3,5-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t3-,5-,6+,7+/m1/s1 O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)CC(=O)[C@@H]1O chebi:111523 TWEGOAYSXFKLRS-UMWONPOSSA-L MNXM9224 valienone C7H10O5 0 174.1513 InChI=1S/C7H10O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,5-8,10-12H,2H2/t5-,6+,7+/m1/s1 OCC1=CC(=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:111521 WQMTVIWUDHFWNR-VQVTYTSYSA-N MNXM9225 valienone 7-phosphate C7H9O8P -2 252.1164 InChI=1S/C7H11O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h1,5-7,9-11H,2H2,(H2,12,13,14)/p-2/t5-,6+,7+/m1/s1 O[C@@H]1[C@@H](O)C(=O)C=C(COP([O-])([O-])=O)[C@H]1O chebi:111522 OIBXQBFLSXHTEZ-VQVTYTSYSA-L MNXM9226 Vermelone C10H10O3 0 178.1846 InChI=1S/C10H10O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-3,7,11-12H,4-5H2 OC1CC(=O)c2c(O)cccc2C1 chebi:9957 AQTKGZASUQVMEJ-UHFFFAOYSA-N MNXM9227 versicolorin B C18H11O7 -1 339.2763 InChI=1S/C18H12O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h3-5,7,18-20,23H,1-2H2/p-1/t7-,18+/m0/s1 [H][C@]12OCC[C@@]1([H])c1c(O2)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O chebi:77951 BABJNKGTTYCTOO-ULCDLSAGSA-M MNXM9228 (2S-3S)-versiconal hemiacetal C18H13O8 -1 357.2916 InChI=1S/C18H14O8/c19-2-1-7-13-11(26-18(7)25)5-9-14(17(13)24)16(23)12-8(15(9)22)3-6(20)4-10(12)21/h3-5,7,18-21,24-25H,1-2H2/p-1/t7-,18-/m0/s1 OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12 chebi:77950 CMMJVRKBQZHKPV-VIIUKITBSA-M MNXM9229 (2S,3S)-versiconal hemiacetal acetate C20H15O9 -1 399.3282 InChI=1S/C20H16O9/c1-7(21)28-3-2-9-15-13(29-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/p-1/t9-,20-/m0/s1 CC(=O)OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12 chebi:77975 DYJNRRXQVSJBAA-LXGOIASLSA-M MNXM9230 (3S)-versiconol acetate C20H17O9 -1 401.3441 InChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-1/t9-/m1/s1 CC(=O)OCC[C@H](CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O chebi:72673 BWYUKBCRHDFWFF-SECBINFHSA-M MNXM9231 Acngalacglcgal14acglcgalgluside hs C69H118N4O40RCO NA bigg:acngalacglcgal14acglcgalgluside_hs MNXM9232 VibB NA seed:cpd28330 MNXM9233 VibF NA seed:cpd28331 MNXM9234 ribostamycin sulfate C17H34N4O10.(H2O4S)n 0 chebi:10003 MNXM9236 xanthohumol C21H21O5 -1 353.389 InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/p-1/b11-7+ COc1cc(O)c(CC=C(C)C)c([O-])c1C(=O)\C=C\c1ccc(O)cc1 chebi:134289 ORXQGKIUCDPEAJ-YRNVUSSQSA-M MNXM9237 xi-progoitrin(1-) C11H18NO9S2 -1 372.392 InChI=1S/C11H19NO9S2/c1-2-5(14)3-7(12-23(18,19)20)22-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/b12-7-/t5?,6-,8-,9+,10-,11+/m1/s1 OC[C@H]1O[C@@H](S\C(CC(O)C=C)=N/S([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:47798 LHAVWGNSJBYOAH-KIKSCADISA-M MNXM9238 XLLG xyloglucan oligosaccharide C51H86O43 0 1387.2027 InChI=1S/C51H86O43/c52-1-13-22(61)25(64)33(72)45(85-13)93-41-20(59)11(56)5-79-50(41)82-8-17-39(91-47-35(74)27(66)24(63)16(87-47)7-81-44-32(71)19(58)10(55)4-78-44)30(69)37(76)49(89-17)92-40-18(88-48(36(75)29(40)68)90-38-15(3-54)84-43(77)31(70)28(38)67)9-83-51-42(21(60)12(57)6-80-51)94-46-34(73)26(65)23(62)14(2-53)86-46/h10-77H,1-9H2/t10?,11?,12?,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30-,31-,32?,33-,34-,35-,36-,37-,38-,39-,40-,41?,42?,43-,44?,45+,46+,47+,48+,49+,50?,51?/m1/s1 [H]C1(O)COC([H])(OC[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(COC4([H])OCC([H])(O)[C@]([H])(O)C4([H])O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O)O[C@@]([H])(O[C@]4([H])[C@@]([H])(COC5([H])OCC([H])(O)[C@]([H])(O)C5([H])O[C@]5([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)O[C@@]([H])(O[C@]5([H])[C@@]([H])(CO)O[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)C([H])(O)[C@@]1([H])O seed:cpd23851 GSCHIGXDTVYEEM-MIGIYTHBSA-N MNXM9239 XLXG xyloglucan oligosaccharide C45H76O38 0 1225.0621 InChI=1S/C45H76O38/c46-1-12-20(54)22(56)30(64)41(76-12)83-37-19(53)11(50)5-71-45(37)74-8-16-36(81-42-31(65)23(57)21(55)14(77-42)6-72-39-28(62)17(51)9(48)3-69-39)26(60)33(67)44(79-16)82-35-15(7-73-40-29(63)18(52)10(49)4-70-40)78-43(32(66)25(35)59)80-34-13(2-47)75-38(68)27(61)24(34)58/h9-68H,1-8H2/t9?,10?,11?,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22+,23+,24-,25-,26-,27-,28?,29?,30-,31-,32-,33-,34-,35-,36-,37?,38-,39?,40?,41+,42+,43+,44+,45?/m1/s1 [H]C1(O)COC([H])(OC[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(COC4([H])OCC([H])(O)[C@]([H])(O)C4([H])O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O)O[C@@]([H])(O[C@]4([H])[C@@]([H])(COC5([H])OCC([H])(O)[C@]([H])(O)C5([H])O)O[C@@]([H])(O[C@]5([H])[C@@]([H])(CO)O[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)C([H])(O)[C@@]1([H])O seed:cpd23850 KBCZEXDVBXUVGR-IKGYADNMSA-N MNXM9240 XXLG xyloglucan oligosaccharide C45H76O38 0 1225.0621 InChI=1S/C45H76O38/c46-1-12-20(54)22(56)30(64)41(76-12)83-37-19(53)11(50)5-71-45(37)74-8-16-36(25(59)32(66)43(79-16)80-34-13(2-47)75-38(68)27(61)24(34)58)82-44-33(67)26(60)35(15(78-44)7-73-40-29(63)18(52)10(49)4-70-40)81-42-31(65)23(57)21(55)14(77-42)6-72-39-28(62)17(51)9(48)3-69-39/h9-68H,1-8H2/t9?,10?,11?,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22+,23+,24-,25-,26-,27-,28?,29?,30-,31-,32-,33-,34-,35-,36-,37?,38-,39?,40?,41+,42+,43+,44+,45?/m1/s1 [H]C1(O)COC([H])(OC[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(COC4([H])OCC([H])(O)[C@]([H])(O)C4([H])O)O[C@@]([H])(O[C@]4([H])[C@@]([H])(COC5([H])OCC([H])(O)[C@]([H])(O)C5([H])O[C@]5([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)O[C@@]([H])(O[C@]5([H])[C@@]([H])(CO)O[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)C([H])(O)[C@@]1([H])O seed:cpd23849 UJNIQUVNFJIFMG-IKGYADNMSA-N MNXM9241 Xser C5H9O4X 0 NA bigg:xser MNXM9242 xylan chebi:37166 MNXM9244 Xyloglucans-Galactose-23 NA seed:cpd28359 MNXM9245 Xyloglucans-Xylose NA seed:cpd28361 MNXM9246 L2fn2m2masn C68H113N4O49X 0 NA bigg:l2fn2m2masn MNXM9247 WHWLQLKPGQPMY C80H106N19O19S -1 1669.879 InChI=1S/C80H107N19O19S/c1-42(2)30-57(93-74(111)58(34-46-38-86-53-15-9-7-13-50(46)53)94-75(112)59(35-47-39-84-41-88-47)92-69(106)51(81)33-45-37-85-52-14-8-6-12-49(45)52)73(110)90-55(23-25-66(83)102)71(108)95-60(31-43(3)4)78(115)98-27-10-16-63(98)76(113)87-40-67(103)89-54(22-24-65(82)101)70(107)96-61(36-68(104)105)79(116)99-28-11-17-64(99)77(114)91-56(26-29-119-5)72(109)97-62(80(117)118)32-44-18-20-48(100)21-19-44/h6-9,12-15,18-21,37-39,41-43,51,54-64,85-86,100H,10-11,16-17,22-36,40,81H2,1-5H3,(H2,82,101)(H2,83,102)(H,84,88)(H,87,113)(H,89,103)(H,90,110)(H,91,114)(H,92,106)(H,93,111)(H,94,112)(H,95,108)(H,96,107)(H,97,109)(H,104,105)(H,117,118)/p-1/t51-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1 CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC([O-])=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C([O-])=O chebi:79382 IXKSXJFAGXLQOQ-XISFHERQSA-M MNXM9248 (+)-epi-alpha-bisabolol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m0/s1 [H][C@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C chebi:68658 RGZSQWQPBWRIAQ-GJZGRUSLSA-N MNXM9250 alpha-D-xylosyl-(1->6)-beta-D-glucosyl- (1->4)-beta-D-glucosyl-(6->1)-alpha-D-xylose C22H38O19 0 606.5257 InChI=1S/C22H38O19/c23-5-1-35-20(15(31)9(5)25)37-3-7-11(27)12(28)17(33)22(40-7)41-18-8(39-19(34)14(30)13(18)29)4-38-21-16(32)10(26)6(24)2-36-21/h5-34H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+/m1/s1 [H][C@@]1(O)CO[C@]([H])(OC[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(CO[C@@]4([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)O[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O seed:cpd22700 HHXODKCLMMLNCM-ABVJEWOGSA-N MNXM9253 G10737 kegg:G10737 MNXM9254 G05309 kegg:G05309 MNXM9255 nLc7Cer NA seed:cpd21555 MNXM9256 G00159 kegg:G00159 MNXM9257 G13031 kegg:G13031 MNXM9258 G10599 NA seed:cpd29790 MNXM9260 alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11')-N-acylsphing-4-enine C89H143N6O55R -4 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]2CO)O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:87791 MNXM9262 G10595 NA seed:cpd29786 MNXM9263 G00031 kegg:G00031 MNXM9264 G00021 kegg:G00021 MNXM9265 G10596 NA seed:cpd29787 MNXM9266 G00140 kegg:G00140 MNXM9267 G13034 kegg:G13034 MNXM9268 G13057 kegg:G13057 MNXM9269 G00085 kegg:G00085 MNXM9270 G00020 kegg:G00020 MNXM9271 G00081 kegg:G00081 MNXM9272 G00017 kegg:G00017 MNXM9273 G10597 NA seed:cpd29788 MNXM9274 G00084 kegg:G00084 MNXM9275 G13053 kegg:G13053 MNXM9276 G00057 NA seed:cpd29773 MNXM9278 G04461 kegg:G04461 MNXM9279 G00016 kegg:G00016 MNXM9280 G13033 NA seed:cpd29792 MNXM9281 G13036 kegg:G13036 MNXM9283 G13043 kegg:G13043 MNXM9284 G00074 NA seed:cpd29775 MNXM9285 G00158 kegg:G00158 MNXM9286 G00079 NA seed:cpd29776 MNXM9287 G13037 kegg:G13037 MNXM9288 G00009 NA seed:cpd29767 MNXM9289 G00077 kegg:G00077 MNXM9291 G00160 kegg:G00160 MNXM9292 G00072 kegg:G00072 MNXM9294 G13058 kegg:G13058 MNXM9295 G00010 NA seed:cpd30048 MNXM9296 G00005 NA seed:cpd30047 MNXM9297 G00180 kegg:G00180 MNXM9298 G00171 NA seed:cpd29782 MNXM9300 G00147 NA seed:cpd30050 MNXM9301 G00148 NA seed:cpd29780 MNXM9302 beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11')-N-acylsphing-4-enine C78H127N5O47R -3 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]2CO)O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:87789 MNXM9303 G13041 kegg:G13041 MNXM9304 G13030 kegg:G13030 MNXM9305 G10818 kegg:G10818 MNXM9307 G13051 kegg:G13051 MNXM9308 G00008 NA seed:cpd29766 MNXM9309 G00038 NA seed:cpd29772 MNXM9310 G10770 kegg:G10770 MNXM9311 G00103 kegg:G00103 MNXM9312 (11Z)-icos-11-en-1-ol C20H40O 0 296.531 InChI=1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h9-10,21H,2-8,11-20H2,1H3/b10-9- CCCCCCCC\C=C/CCCCCCCCCCO chebi:77412 QYOZAXQSDUAPDS-KTKRTIGZSA-N MNXM9313 G00013 NA seed:cpd29770 MNXM9314 G10843 kegg:G10843 MNXM9315 G00143 NA seed:cpd29777 MNXM9316 PA6 NA seed:cpd21626 MNXM9317 G13026 kegg:G13026 MNXM9319 G00073 NA seed:cpd29774 MNXM9320 G13042 kegg:G13042 MNXM9321 DWA-2 kegg:G00872 MNXM9322 G09660 NA seed:cpd30056 MNXM9323 G13035 kegg:G13035 MNXM9324 G13038 NA seed:cpd29793 MNXM9325 G08421 NA seed:cpd29784 MNXM9326 G10526 NA seed:cpd29785 MNXM9327 3'-isoLM1 NA seed:cpd21538 MNXM9328 G00012 NA seed:cpd29769 MNXM9329 G13039 NA seed:cpd29794 MNXM9331 G00141 kegg:G00141 MNXM9332 G00179 kegg:G00179 MNXM9333 G00163 NA seed:cpd30053 MNXM9335 G00102 kegg:G00102 MNXM9336 G10598 NA seed:cpd29789 MNXM9337 G10842 kegg:G10842 MNXM9338 G13032 NA seed:cpd29791 MNXM9339 G13040 kegg:G13040 MNXM9340 G13029 kegg:G13029 MNXM9347 N3m2masn C58H96N5O40X 0 NA bigg:n3m2masn MNXM9348 N4m2masn C66H109N6O45X 0 NA bigg:n4m2masn MNXM9349 ((R)-3-Hydroxybutanoyl)(n-2) (C4H6O2)n chebi:3 MNXM9350 (+)-2-carene C10H16 0 136.234 InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m1/s1 [H][C@@]12CCC(C)=C[C@]1([H])C2(C)C seed:cpd24547 IBVJWOMJGCHRRW-BDAKNGLRSA-N MNXM9351 L-isoleucine-(+)-7-isojasmonate C18H28NO4 -1 322.4198 InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-1/b7-6-/t12-,13+,14-,17-/m0/s1 CC\C=C/C[C@H]1[C@@H](CC(=O)N[C@@H]([C@@H](C)CC)C([O-])=O)CCC1=O chebi:136180 IBZYPBGPOGJMBF-QPERPISQSA-M MNXM9354 (+)-isomenthol C10H20O 0 156.2652 InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10+/m1/s1 [H][C@@]1(C)CC[C@]([H])(C(C)C)[C@@]([H])(O)C1 seed:cpd24549 NOOLISFMXDJSKH-BBBLOLIVSA-N MNXM9356 (+)-secoisolariciresinol C20H26O6 0 362.4168 InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1 COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O chebi:67247 PUETUDUXMCLALY-HZPDHXFCSA-N MNXM9358 (+)-sesamolin C20H18O7 0 370.3527 InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13?,14?,19-,20-/m1/s1 [H][C@]1(Oc2ccc3OCOc3c2)OCC2([H])C1([H])CO[C@]2([H])c1ccc2OCOc2c1 seed:cpd25493 ZZMNWJVJUKMZJY-XGMIPLPHSA-N MNXM9359 (+)-sesamolinol C20H20O7 0 372.3686 InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13?,14?,19-,20-/m1/s1 [H][C@]1(Oc2ccc(O)c(OC)c2)OCC2([H])[C@]([H])(OCC12[H])c1ccc2OCOc2c1 seed:cpd25492 OJVGWDJIYBTWDS-XGMIPLPHSA-N MNXM9360 (+)-Tetrandrine C38H44N2O6 2 624.7647 InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30-/m0/s1 COc1ccc2C[C@@H]3[NH+](C)CCc4cc(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)[NH+](C)CCc6cc5OC)c34 chebi:49 WVTKBKWTSCPRNU-KYJUHHDHSA-P MNXM9362 (-)-Jasmonoyl-L-isoleucine C18H28NO4 -1 322.4198 InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-1/b7-6-/t12-,13+,14+,17-/m0/s1 CC\C=C/C[C@@H]1[C@@H](CC(=O)N[C@@H]([C@@H](C)CC)C([O-])=O)CCC1=O chebi:81897 IBZYPBGPOGJMBF-QRHMYKSGSA-M MNXM9363 (-)-lactol C20H24O6 0 360.401 InChI=1S/C20H24O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,20-23H,7-8,11H2,1-2H3/t14-,15+,20?/m0/s1 [H][C@]1(Cc2ccc(O)c(OC)c2)COC([H])(O)[C@]1([H])Cc1ccc(O)c(OC)c1 seed:cpd25486 AQTZWMJGAOIWFV-VKWYCSODSA-N MNXM9364 (-)-lobeline C22H28NO2 1 338.4627 InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/p+1/t19-,20+,21-/m0/s1 [H][C@@]1(C[C@H](O)c2ccccc2)CCC[C@]([H])(CC(=O)c2ccccc2)[NH+]1C chebi:48723 MXYUKLILVYORSK-HBMCJLEFSA-O MNXM9365 (-)-pinoresinol C20H22O6 0 358.3851 InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1 [H][C@@]12CO[C@@H](c3ccc(O)c(OC)c3)[C@]1([H])CO[C@H]2c1ccc(O)c(OC)c1 chebi:67245 HGXBRUKMWQGOIE-NSMLZSOPSA-N MNXM9366 (-)-Salsolinol C10H14NO2 1 180.2231 InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/p+1/t6-/m0/s1 C[C@@H]1[NH2+]CCc2cc(O)c(O)cc12 chebi:113 IBRKLUSXDYATLG-LURJTMIESA-O MNXM9367 (-)-secoisolariciresinol C20H26O6 0 362.4168 InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O chebi:65004 PUETUDUXMCLALY-HOTGVXAUSA-N MNXM9368 (-)-Sedamine C14H22NO 1 220.33 InChI=1S/C14H21NO/c1-15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/p+1/t13-,14-/m0/s1 [H][C@@]1(C[C@H](O)c2ccccc2)CCCC[NH+]1C chebi:116 GOWRYACIDZSIHI-KBPBESRZSA-O MNXM9369 (1'S,5'R)-5'-hydroxyaverantin C20H20O8 0 388.368 InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12+/m1/s1 C[C@@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O chebi:71536 GGNDESPZSKTNHV-PELKAZGASA-N MNXM9370 (1'S,5'S)-averufin C20H16O7 0 368.3368 InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3/t12-,20-/m0/s1 [H][C@]12CCC[C@](C)(Oc3cc4C(=O)c5cc(O)cc(O)c5C(=O)c4c(O)c13)O2 chebi:71537 RYFFZJHGQCKWMV-YUNKPMOVSA-N MNXM9371 (1'S,5'S)-5'-hydroxyaverantin C20H19O8 -1 387.3606 InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/p-1/t8-,12-/m0/s1 C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O chebi:77900 GGNDESPZSKTNHV-UFBFGSQYSA-M MNXM9373 xylobiose C10H18O9 0 282.2445 InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1 O[C@@H]1CO[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O chebi:28309 LGQKSQQRKHFMLI-WSNPFVOISA-N MNXM9375 (1->6)-beta-D-glucan (C6H10O5)nH2O 0 chebi:27380 MNXM9377 (10S)-Juvenile hormone III diol phosphate C16H27O7P -2 362.3562 InChI=1S/C16H29O7P/c1-12(7-6-8-13(2)11-15(17)22-5)9-10-14(16(3,4)18)23-24(19,20)21/h7,11,14,18H,6,8-10H2,1-5H3,(H2,19,20,21)/p-2/b12-7+,13-11+/t14-/m0/s1 COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H](OP([O-])([O-])=O)C(C)(C)O chebi:80539 JDMJTZPURCXYDX-RATZTOCSSA-L MNXM9378 (11R)-dihydroartemisinic aldehyde C15H24O 0 220.3505 InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11-15H,4-7H2,1-3H3/t11-,12+,13+,14+,15+/m1/s1 [H][C@]1(CC[C@@H](C)[C@]2([H])CCC(C)=C[C@]12[H])[C@@H](C)C=O chebi:64691 PIUSZJFEZXYOAT-QTVXIADOSA-N MNXM9379 (13S)-13-dihydrodaunorubicin C27H32NO10 1 530.5431 InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11-,14-,16-,17-,22+,27-/m0/s1 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)[C@H](C)O chebi:31031 HJEZFVLKJYFNQW-PRFXOSGESA-O MNXM9382 (13Z,16Z)-Docosadi-13,16-enoyl-CoA C43H70N7O17P3S -4 1082.041 InChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,30-32,36-38,42,53-54H,4-7,10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b9-8-,12-11-/t32-,36-,37-,38?,42-/m1/s1 CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:80632 ZLXWEKYVHIYDIY-HNHLYTFDSA-J MNXM9384 (1E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione C19H16O3 0 292.3285 InChI=1S/C19H16O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-13,20H,14H2/b12-8+,13-9+ [H]\C(=C(\[H])c1ccccc1)C(=O)CC(=O)C(\[H])=C(/[H])c1ccc(O)cc1 seed:cpd23294 WMRNQEQFTDTOLL-QHKWOANTSA-N MNXM9385 5,10-dihydrophenazine-1,6-dicarboxylate C14H8N2O4 -2 268.2254 InChI=1S/C14H10N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6,15-16H,(H,17,18)(H,19,20)/p-2 [O-]C(=O)c1cccc2Nc3c(Nc12)cccc3C([O-])=O chebi:131979 NIZJSPFBUVJPIU-UHFFFAOYSA-L MNXM9386 (1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene C15H16NO4S -1 306.357 InChI=1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-13-7-6-10-4-2-3-5-11(10)14(13)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/p-1/t12-,13+,14+/m0/s1 CC(=O)N[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C([O-])=O chebi:33994 UPBOCTGEVBXZNT-BFHYXJOUSA-M MNXM9387 (1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-1,2-dihydronaphthalene C15H16NO4S -1 306.357 InChI=1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-14-11-5-3-2-4-10(11)6-7-13(14)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/p-1/t12-,13+,14+/m0/s1 CC(=O)N[C@@H](CS[C@H]1[C@H](O)C=Cc2ccccc12)C([O-])=O chebi:33996 ZTYURBPPZDJPKW-BFHYXJOUSA-M MNXM9388 (1R,2R)-3-[(1,2-Dihydro-2-hydroxy-1-naphthalenyl)thio]-2-oxopropanoic acid C13H11O4S -1 263.29 InChI=1S/C13H12O4S/c14-10-6-5-8-3-1-2-4-9(8)12(10)18-7-11(15)13(16)17/h1-6,10,12,14H,7H2,(H,16,17)/p-1/t10-,12-/m1/s1 O[C@@H]1C=Cc2ccccc2[C@H]1SCC(=O)C([O-])=O chebi:33997 QXVZFNDFYUXZBW-ZYHUDNBSSA-M MNXM9389 (1R,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylate C14H12N2O4 -2 272.2572 InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-4,7-8,11,16H,5-6H2,(H,17,18)(H,19,20)/p-2/t7-,8-,11+/m1/s1 [H][C@@]12NC3=C(N=C1CC=C[C@H]2C([O-])=O)[C@@H](C=CC3)C([O-])=O chebi:131971 MUDZFKKAMBPIJZ-XLDPMVHQSA-L MNXM9390 (1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene C15H16NO4S -1 306.357 InChI=1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-13-7-6-10-4-2-3-5-11(10)14(13)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/p-1/t12-,13-,14-/m0/s1 CC(=O)N[C@@H](CS[C@H]1C=Cc2ccccc2[C@@H]1O)C([O-])=O chebi:33999 UPBOCTGEVBXZNT-IHRRRGAJSA-M MNXM9391 (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid C7H7O4 -1 155.1286 InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m1/s1 O[C@@H]1C=CC=C[C@@]1(O)C([O-])=O chebi:37889 PUCYIVFXTPWJDD-VDTYLAMSSA-M MNXM9395 [(1R)-2,2,3-trimethyl-2-oxocyclopent-3-en-1-yl]acetate C10H13O3 -1 181.209 InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/p-1/t7-/m0/s1 CC1=CC(=O)[C@H](CC([O-])=O)C1(C)C chebi:64815 UJJNLVMCZZZXFW-ZETCQYMHSA-M MNXM9396 (2,3-dihydroxybenzoylserine)3 C30H29N3O16 0 687.5618 InChI=1S/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45)/t16-,17-,18-/m0/s1 [H][C@@](COC(=O)[C@]([H])(COC(=O)[C@]([H])(CO)[NH+]=C([O-])c1cccc(O)c1O)[NH+]=C([O-])c1cccc(O)c1O)([NH+]=C(O)c1cccc(O)c1O)C([O-])=O seed:cpd26520 NTWRWGRCGVKQNS-BZSNNMDCSA-N MNXM9398 (2,6-dihydroxyphenyl)acetate C8H7O4 -1 167.1393 InChI=1S/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1 Oc1cccc(O)c1CC([O-])=O chebi:28440 CROCAQYJJNCZQH-UHFFFAOYSA-M MNXM9400 (22R,23R)-28-homobrassinolide C29H50O6 0 494.7037 InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1 [H][C@](O)([C@]([H])(O)[C@@]([H])(CC)C(C)C)[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@]([H])(O)[C@]([H])(O)C[C@]4(C)[C@@]3([H])CC[C@]12C seed:cpd26627 HJIKODJJEORHMZ-NNPZUXBVSA-N MNXM9401 (22R,23R)-28-homocastasterone C29H50O5 0 478.7043 InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17-,18?,19?,20?,21?,22+,24-,25+,26+,27+,28+,29+/m0/s1 [H][C@](CC)(C(C)C)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(C)C1([H])CCC2([H])C3([H])CC(=O)[C@@]4([H])C[C@]([H])(O)[C@]([H])(O)C[C@]4(C)C3([H])CC[C@]12C seed:cpd23096 WADMTJKRYLAHQV-BSBOPDPFSA-N MNXM9402 (2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone C9H12O3 0 168.1898 InChI=1S/C9H12O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h5,10H,3-4H2,1-2H3/b7-5+ [H]\C(CCC)=C1/OC(C)=C(O)C1=O seed:cpd22602 JJPKPKGALPXILL-FNORWQNLSA-N MNXM9403 (2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone C7H8O3 0 140.1366 InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/b5-3+ [H]\C(C)=C1/OC(C)=C(O)C1=O seed:cpd22600 CWXWDRXNERDGHE-HWKANZROSA-N MNXM9404 (2E)-3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]prop-2-enoyl-CoA C34H48N7O19P3S -4 983.769 InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h4,7,16-21,26-28,32,42,46-47H,5-6,8-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/b7-4+/t18-,19-,20+,21+,26+,27+,28-,32+,34-/m0/s1 [H]\C(=C(\[H])[C@@]1([H])[C@]2([H])CCC(=O)[C@@]2(C)CC[C@@]1([H])O)C(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O seed:cpd24029 MHYJAWUBQZNCMM-OQKZBKOQSA-J MNXM9405 (2E)-4-hydroxy-5-methyl-2-propylidene-3(2H)-furanone C8H10O3 0 154.1632 InChI=1S/C8H10O3/c1-3-4-6-8(10)7(9)5(2)11-6/h4,9H,3H2,1-2H3/b6-4+ [H]\C(CC)=C1/OC(C)=C(O)C1=O seed:cpd22601 JPLUXSIYIQGVTD-GQCTYLIASA-N MNXM9407 (2R,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one C5H8O4 0 132.1146 InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5+/m0/s1 C[C@@]1(O)OC[C@H](O)C1=O chebi:71316 CCVJVKWZZMMBHB-WVZVXSGGSA-N MNXM9408 (2S,2'S)-Oscillol 2,2'-di(alpha-L-fucoside) C52H76O12 0 893.1526 InChI=1S/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+/t39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-/m0/s1 C[C@@H]1O[C@@H](O[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O chebi:80413 ZYYNEJWFGGVJQZ-ASFDWNNCSA-N MNXM9412 (2S,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran C5H10O5 0 150.1299 InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4-/m0/s1 [H][C@]1(O)CO[C@](C)(O)C1(O)O seed:cpd22813 BVIYGXUQVXBHQS-IMJSIDKUSA-N MNXM9413 (2S,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one C5H8O4 0 132.1146 InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5-/m0/s1 [H][C@]1(O)CO[C@](C)(O)C1=O seed:cpd22812 CCVJVKWZZMMBHB-UCORVYFPSA-N MNXM9415 (3-methylbenzyl)succinate C12H12O4 -2 220.2224 InChI=1S/C12H14O4/c1-8-3-2-4-9(5-8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/p-2 Cc1cccc(CC(CC([O-])=O)C([O-])=O)c1 seed:cpd22030 OHQFGTDAUDLCBG-UHFFFAOYSA-L MNXM9416 (3-methylbenzyl)succinyl-CoA C33H43N7O19P3S -5 966.719 InChI=1S/C33H48N7O19P3S/c1-18-5-4-6-19(11-18)12-20(13-23(42)43)32(47)63-10-9-35-22(41)7-8-36-30(46)27(45)33(2,3)15-56-62(53,54)59-61(51,52)55-14-21-26(58-60(48,49)50)25(44)31(57-21)40-17-39-24-28(34)37-16-38-29(24)40/h4-6,11,16-17,20-21,25-27,31,44-45H,7-10,12-15H2,1-3H3,(H,35,41)(H,36,46)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-5 Cc1cccc(CC(CC([O-])=O)C(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)c1 seed:cpd22031 OQNWWRUKIDSNIG-UHFFFAOYSA-I MNXM9417 (3-methylphenyl)itaconyl-CoA C33H41N7O19P3S -5 964.703 InChI=1S/C33H46N7O19P3S/c1-18-5-4-6-19(11-18)12-20(13-23(42)43)32(47)63-10-9-35-22(41)7-8-36-30(46)27(45)33(2,3)15-56-62(53,54)59-61(51,52)55-14-21-26(58-60(48,49)50)25(44)31(57-21)40-17-39-24-28(34)37-16-38-29(24)40/h4-6,11-12,16-17,21,25-27,31,44-45H,7-10,13-15H2,1-3H3,(H,35,41)(H,36,46)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-5/b20-12+ [H]\C(=C(\CC([O-])=O)C(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)c1cccc(C)c1 seed:cpd22032 NUYXAUMLJJDWJX-UDWIEESQSA-I MNXM9418 (3R)-3-Hydroxyoctadecanoyl-[acyl-carrier protein] C18H35O2X 0 NA seed:cpd17051 MNXM9421 (3S,2'S)-4-Ketomyxol 2'-alpha-L-fucoside C46H64O8 0 744.9956 InChI=1S/C46H64O8/c1-30(17-12-13-18-31(2)20-15-23-33(4)25-27-37-35(6)40(48)38(47)29-45(37,8)9)19-14-21-32(3)22-16-24-34(5)26-28-39(46(10,11)52)54-44-43(51)42(50)41(49)36(7)53-44/h12-28,36,38-39,41-44,47,49-52H,29H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t36-,38-,39-,41+,42+,43-,44-/m0/s1 C[C@@H]1O[C@@H](O[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O chebi:80195 GYSHFNPXXPCKGU-HSODLQDZSA-N MNXM9422 (3S,5R)-carbapenam C7H8NO3 -1 154.1439 InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/p-1/t4-,5+/m1/s1 [H][C@@]12CC(=O)N1[C@@]([H])(CC2)C([O-])=O seed:cpd25660 RJPDELAUUYAFTQ-UHNVWZDZSA-M MNXM9425 (4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one C19H18O2 0 278.345 InChI=1S/C19H18O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-9,11-12,14-15,21H,10,13H2/b8-4+,9-5+ [H]\C(\C(\[H])=C(/[H])c1ccccc1)=C(\[H])C(=O)CCc1ccc(O)cc1 seed:cpd23293 GIXGHUAQPPUMRA-KBXRYBNXSA-N MNXM9426 (4R)-limonene 1alpha,2alpha-epoxide C10H16O 0 152.2334 InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 [H][C@@]12C[C@@]([H])(CC[C@]1(C)O2)C(C)=C chebi:43812 CCEFMUBVSUDRLG-BBBLOLIVSA-N MNXM9428 (4Z)-4-[(2E)-3-carboxylato-3-hydroxyprop-2-en-1-ylidene]-3,4-dihydro-2H-pyrrole-2-carboxylate C9H7NO5 -2 209.1567 InChI=1S/C9H9NO5/c11-7(9(14)15)2-1-5-3-6(8(12)13)10-4-5/h1-2,4,6,11H,3H2,(H,12,13)(H,14,15)/p-2/b5-1-,7-2+ [H]\C(\C(\[H])=C1\CC(N=C1)C([O-])=O)=C(/O)C([O-])=O seed:cpd24083 QUZOMBZXQSSZPK-HRRFYUOKSA-L MNXM9429 (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA C43H64N7O17P3S -4 1075.993 InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:76368 QKBTYZDPVNTERQ-UWVCYPHHSA-J MNXM9430 (2S,5S)-5-carboxymethylproline C7H10NO4 -1 172.1591 InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1 [O-]C(=O)C[C@@H]1CC[C@H]([NH2+]1)C([O-])=O chebi:73962 LIZWYFXJOOUDNV-WHFBIAKZSA-M MNXM9431 (6-4) photoproduct (in DNA) NA seed:cpd23042 MNXM9440 G2m8mpdol U C1845H3040N20O720P20 NA bigg:g2m8mpdol_U NA MNXM9442 G3m8mpdol U C1905H3140N20O770P20 NA bigg:g3m8mpdol_U NA MNXM9444 M2mpdol U C1365H2240N20O320P20 NA bigg:m2mpdol_U NA MNXM9446 M3mpdol U C1425H2340N20O370P20 NA bigg:m3mpdol_U NA MNXM9447 M5masnB2 C52H87N2O40X 0 NA bigg:m5masnB2 MNXM9449 M5mpdol U C1545H2540N20O470P20 NA bigg:m5mpdol_U NA MNXM9450 M6masnB1 C58H97N2O45X 0 NA bigg:m6masnB1 MNXM9451 M6masnA C58H97N2O45X 0 NA bigg:m6masnA MNXM9453 M6mpdol U C1605H2640N20O520P20 NA bigg:m6mpdol_U NA MNXM9454 M7masnC C64H107N2O50X 0 NA bigg:m7masnC MNXM9456 M7mpdol U C1665H2740N20O570P20 NA bigg:m7mpdol_U NA MNXM9458 M8mpdol U C1725H2840N20O620P20 NA bigg:m8mpdol_U NA MNXM9459 (alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol chebi:37638 MNXM9463 (E)-1,3-dichloropropene C3H4Cl2 0 110.97 InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+ ClC\C=C\Cl chebi:18624 UOORRWUZONOOLO-OWOJBTEDSA-N MNXM9465 (E)-4,8-dimethyl-1,3,7-nonatriene C11H18 0 150.2606 InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+ CC(C)=CCC\C(C)=C\C=C chebi:60158 LUKZREJJLWEWQM-YRNVUSSQSA-N MNXM9468 (E,E)-geranyllinalool C20H34O 0 290.4834 InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(C)(O)C=C chebi:74299 IQDXAJNQKSIPGB-HQSZAHFGSA-N MNXM9469 Acgalfuc12gal14acglcgalgluside hs C58H102N3O31RCO NA bigg:acgalfuc12gal14acglcgalgluside_hs MNXM9471 Galacgalfuc12gal14acglcgalgluside hs C64H112N3O36RCO NA bigg:galacgalfuc12gal14acglcgalgluside_hs MNXM9472 Acgalfucgalacglcgal14acglcgalgluside hs C72H125N4O41RCO NA bigg:acgalfucgalacglcgal14acglcgalgluside_hs MNXM9474 Fucfucgalacglcgal14acglcgalgluside hs C70H122N3O40RCO NA bigg:fucfucgalacglcgal14acglcgalgluside_hs MNXM9475 Acglcgalacglcgal14acglcgalgluside hs C66H115N4O37RCO NA bigg:acglcgalacglcgal14acglcgalgluside_hs MNXM9476 Galacgalfucgalacglcgal14acglcgalgluside hs C78H135N4O46RCO NA bigg:galacgalfucgalacglcgal14acglcgalgluside_hs MNXM9477 Fucgalacgalfucgalacglcgal14acglcgalgluside hs C84H145N4O50RCO NA bigg:fucgalacgalfucgalacglcgal14acglcgalgluside_hs MNXM9478 Fucgalacglc13galacglcgal14acglcgalgluside hs C78H135N4O46RCO NA bigg:fucgalacglc13galacglcgal14acglcgalgluside_hs MNXM9479 Fucfucgalacglcgalacglcgal14acglcgalgluside hs C84H145N4O50RCO NA bigg:fucfucgalacglcgalacglcgal14acglcgalgluside_hs MNXM9480 Fucfucgalacglc13galacglcgal14acglcgalgluside hs C84H145N4O50RCO NA bigg:fucfucgalacglc13galacglcgal14acglcgalgluside_hs MNXM9485 (glycerol phosphate)(16) NA seed:cpd16239 MNXM9489 Nm2masn C42H70N3O30X 0 NA bigg:nm2masn MNXM9490 Nm4masn C54H90N3O40X 0 NA bigg:nm4masn MNXM9492 Em2emgacpail prot hs C53H100N3O35P3RCO2R2CO2X NA bigg:em2emgacpail_prot_hs MNXM9493 Emem2gacpail hs C53H100N3O35P3RCO2R2CO2 NA bigg:emem2gacpail_hs MNXM9497 (3R)-hydroxydecanoyl-CoA C31H50N7O18P3S -4 933.753 InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19-,20-,24-,25-,26+,30-/m1/s1 CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:74272 HIVSMYZAMUNFKZ-PDQACDDGSA-J MNXM9498 (R)-Chiral alcohol C16H15O5SR 0 CC(=O)C1=C(C[C@@H](O)CC(=O)S[*])Cc2cccc(O)c2C1=O chebi:81701 MNXM9499 (R)-Hemiketal C16H15O5SR 0 CC1(O)O[C@@H](CC(=O)S[*])CC2=C1C(=O)c1c(O)cccc1C2 chebi:81703 MNXM9500 (R)-nicotine C10H15N2 1 163.239 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m1/s1 [H][C@@]1(CCC[NH+]1C)c1cccnc1 chebi:79008 SNICXCGAKADSCV-SNVBAGLBSA-O MNXM9502 meso-butane-2,3-diol C4H10O2 0 90.121 InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+ C[C@@H](O)[C@H](C)O chebi:75460 OWBTYPJTUOEWEK-ZXZARUISSA-N MNXM9503 (S)-(-)-citronellol C10H20O 0 156.2652 InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1 C[C@H](CCO)CCC=C(C)C chebi:88 QMVPMAAFGQKVCJ-JTQLQIEISA-N MNXM9504 (S)-3'-Hydroxycoclaurine C17H19NO4 0 301 NA seed:cpd03929 MNXM9508 Isoboldine C19H21NO4 0 327.3743 InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 [H][C@@]12Cc3cc(O)c(OC)cc3-c3c(O)c(OC)cc(CCN1C)c23 chebi:5986 LINHZVMHXABQLB-ZDUSSCGKSA-N MNXM9509 (S)-mevalonate C6H11O4 -1 147.1497 InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m0/s1 C[C@](O)(CCO)CC([O-])=O chebi:18790 KJTLQQUUPVSXIM-LURJTMIESA-M MNXM9511 (Z)-1,3-dichloropropene C3H4Cl2 0 110.97 InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1- ClC\C=C/Cl chebi:18809 UOORRWUZONOOLO-UPHRSURJSA-N MNXM9512 (Z)-2-methylpropanal oxime C4H9NO 0 87.1204 InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3- [H]\C(=N\O)C(C)C chebi:61144 SYJPAKDNFZLSMV-HYXAFXHYSA-N MNXM9513 (Z)-beta-ocimene C10H16 0 136.234 InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8- CC(C)=CC\C=C(\C)C=C chebi:87574 IHPKGUQCSIINRJ-NTMALXAHSA-N MNXM9514 (Z,S)-pyrethrolone C11H14O2 0 178.2277 InChI=1S/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4-/t10-/m0/s1 CC1=C(C\C=C/C=C)C(=O)C[C@@H]1O chebi:39111 IVGYSSJKFLEVIX-LWTINBJPSA-N MNXM9515 1',2'-Dihydro-gamma-carotene C40H58 0 538.8885 InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,19-20,22-27,29-30,32H,13,17-18,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ CC(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C chebi:80166 QEGVGQAQPZTQFE-BXOLYSJBSA-N MNXM9516 1',2'-Dihydrochlorobactene C40H54 0 534.8568 InChI=1S/C40H54/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-16,18-19,21-31H,13,17,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+ CC(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C chebi:80168 QEIVSWXZEWDIPZ-IQAIWTHGSA-N MNXM9517 1'-Hydroxy-gamma-carotene glucoside ester C47H67O7R 0 C\C(CCCC(C)(C)O[C@@H]1O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C chebi:80138 MNXM9519 1,1,1-trichloroethane C2H3Cl3 0 133.404 InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3 CC(Cl)(Cl)Cl chebi:36015 UOCLXMDMGBRAIB-UHFFFAOYSA-N MNXM9520 1,1-Dichloroethane C2H4Cl2 0 98.959 InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3 CC(Cl)Cl chebi:81599 SCYULBFZEHDVBN-UHFFFAOYSA-N MNXM9521 1,2,3,4-tetrachlorobenzene C6H2Cl4 0 215.892 InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H Clc1ccc(Cl)c(Cl)c1Cl chebi:18855 GBDZXPJXOMHESU-UHFFFAOYSA-N MNXM9522 1,2,3,4-Tetrahydro-alpha,7-dihydroxy-beta-(hydroxymethyl)-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-propanal C17H15O8 -1 347.2967 InChI=1S/C17H16O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4,6,8,11,18,21-22H,2-3,5H2,1H3/p-1 COc1cc([O-])c(C(CO)C(O)C=O)c2oc(=O)c3C(=O)CCc3c12 chebi:82582 XSQLDUBMTHWWOR-UHFFFAOYSA-M MNXM9523 1,2,3-trichlorobenzene dihydrodiol C6H5Cl3O2 0 215.462 InChI=1S/C6H5Cl3O2/c7-2-1-3(10)6(11)5(9)4(2)8/h1,3,6,10-11H OC1C=C(Cl)C(Cl)=C(Cl)C1O seed:cpd22744 GPDKUIYQHXBVLA-UHFFFAOYSA-N MNXM9524 1,2,4,5-tetrachlorobenzene dihydrodiol C6H4Cl4O2 0 249.907 InChI=1S/C6H4Cl4O2/c7-2-1-3(8)6(10,12)5(11)4(2)9/h1,5,11-12H/t5-,6+/m0/s1 [H][C@]1(O)C(Cl)=C(Cl)C=C(Cl)[C@]1(O)Cl seed:cpd22741 YMZGFUXICVDSSV-NTSWFWBYSA-N MNXM9525 1,2-diacyl-glycero-3-phosphocholine C10H18NO8PR2 0 C[N+](C)(C)CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O chebi:64482 MNXM9526 1,2-Diacylglycerol Hp specific C36H68O5 NA bigg:12dgr_HP NA MNXM9527 1,2-dibutyrin C11H20O5 0 232.2735 InChI=1S/C11H20O5/c1-3-5-10(13)15-8-9(7-12)16-11(14)6-4-2/h9,12H,3-8H2,1-2H3 CCCC(=O)OCC(CO)OC(=O)CCC chebi:76537 AWHAUPZHZYUHOM-UHFFFAOYSA-N MNXM9528 1,2-dichlorobenzene dihydrodiol C6H6Cl2O2 0 181.017 InChI=1S/C6H6Cl2O2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,5-6,9-10H/t5-,6+ [H][C@]1(O)C=C(Cl)C(Cl)=C[C@@]1([H])O seed:cpd22742 SVBQAFNYQNHBOH-OLQVQODUSA-N MNXM9529 1,2-dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene C10H10O3 0 178.1846 InChI=1S/C10H10O3/c11-7-5-3-1-2-4-6(5)9-10(13-9)8(7)12/h1-4,7-12H OC1C2OC2c2ccccc2C1O chebi:34048 XDSJRQRRQDAPNL-UHFFFAOYSA-N MNXM9530 1,2-dihydroxyethylphosphonate C2H6O5P -1 141.0404 InChI=1S/C2H7O5P/c3-1-2(4)8(5,6)7/h2-4H,1H2,(H2,5,6,7)/p-1 OCC(O)P(O)([O-])=O seed:cpd23662 JDBGBZHVBYODFB-UHFFFAOYSA-M MNXM9531 1,2-dinitroglycerol C3H6N2O7 0 182.0889 InChI=1S/C3H6N2O7/c6-1-3(12-5(9)10)2-11-4(7)8/h3,6H,1-2H2 OCC(CO[N+]([O-])=O)O[N+]([O-])=O chebi:18898 GFVHBTOOPNJKLV-UHFFFAOYSA-N MNXM9533 1,2-di-(9Z-octadecenoyl)-sn-glycerol C39H72O5 0 620.986 InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-/m0/s1 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC chebi:52333 AFSHUZFNMVJNKX-LLWMBOQKSA-N MNXM9534 1,2-Naphthoquinone C10H6O2 0 158.1534 InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H O=C1C=Cc2ccccc2C1=O chebi:34055 KETQAJRQOHHATG-UHFFFAOYSA-N MNXM9536 1,3,7,9-tetramethylurate C9H12N4O3 0 224.2166 InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3 Cn1c2n(C)c(=O)n(C)c(=O)c2n(C)c1=O seed:cpd23452 QGDOQULISIQFHQ-UHFFFAOYSA-N MNXM9537 gentisein C13H8O5 0 244.1996 InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H Oc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1 chebi:5323 JJUNZBRHHGLJQW-UHFFFAOYSA-N MNXM9539 1,3-beta-D-Glucan(n-1) C12H22O11 0 342 NA seed:cpd15303 MNXM9540 1,3-dichlorobenzene dihydrodiol C6H6Cl2O2 0 181.017 InChI=1S/C6H6Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,5-6,9-10H OC1C=C(Cl)C=C(Cl)C1O seed:cpd22735 BZVRFLQGRRHJBO-UHFFFAOYSA-N MNXM9542 1,4'-Bipiperidine-1'-carboxylic acid C11H20N2O2 0 212.2887 InChI=1S/C11H20N2O2/c14-11(15)13-8-4-10(5-9-13)12-6-2-1-3-7-12/h10H,1-9H2,(H,14,15) [O-]C(=O)N1CCC(CC1)[NH+]1CCCCC1 chebi:80763 FJWVEDMJFKIJFB-UHFFFAOYSA-N MNXM9543 1,4-dihydrodipicolinate C7H6NO4 -1 168.1274 InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h2-3,8H,1H2,(H,9,10)(H,11,12)/p-1 [O-]C(=O)C1=CCC=C([NH2+]1)C([O-])=O seed:cpd24554 ASVRZUOBVUEPHE-UHFFFAOYSA-M MNXM9547 (1->6)-beta-D-galactosylgalactogen chebi:17914 MNXM9548 1,6-Dihydroxypyrene C16H10O2 0 234.2494 InChI=1S/C16H10O2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8,17-18H Oc1ccc2ccc3c(O)ccc4ccc1c2c34 chebi:81614 RQJSAJJBBSJUFF-UHFFFAOYSA-N MNXM9549 1,8-Dihydroxypyrene C16H10O2 0 234.2494 InChI=1S/C16H10O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8,17-18H Oc1ccc2ccc3ccc(O)c4ccc1c2c34 chebi:81615 KLWGBGFNUZJVQM-UHFFFAOYSA-N MNXM9551 1-O-(1Z-alkenyl)-sn-glycerol C5H9O3R 0 OC[C@H](O)CO\C=C/[*] chebi:77297 MNXM9552 1-(3-aminopropyl)pyrrolinium C7H16N2 2 128.2142 InChI=1S/C7H15N2/c8-4-3-7-9-5-1-2-6-9/h5H,1-4,6-8H2/q+1/p+1 [NH3+]CCC[N+]1=CCCC1 chebi:18961 IWGWVCORJJKREY-UHFFFAOYSA-O MNXM9553 1-(3-Pyridinyl)-1,4-butanediol C9H13NO2 0 167.205 InChI=1S/C9H13NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9,11-12H,2,4,6H2 OCCCC(O)c1cccnc1 chebi:82576 RGJHRVMTLGLFPX-UHFFFAOYSA-N MNXM9556 1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol C10H15N3O3 0 225.2444 InChI=1S/C10H15N3O3/c1-13(12-16)10(15)5-4-9(14)8-3-2-6-11-7-8/h2-3,6-7,9-10,14-15H,4-5H2,1H3 CN(N=O)C(O)CCC(O)c1cccnc1 chebi:82571 ZDEMEBJTHIDHSF-UHFFFAOYSA-N MNXM9557 1-(9Z-octadecenoyl)-2-hexadecanoyl-3-beta-D-galactosyl-sn-glycerol C43H80O10 0 757.0893 InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37-,40+,41+,42-,43-/m1/s1 CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC chebi:90507 JBZBYHKCRFIXBI-OTVPKONDSA-N MNXM9559 1-(9Z-octadecenoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol C43H74O10 0 751.0417 InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,22,36-37,40-44,47-49H,3-5,7,9-11,13,15-16,20-21,23-35H2,1-2H3/b8-6-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC)CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd25030 ULEDCQDCQAHGFD-LUKLOYDESA-N MNXM9560 1-[(9Z)-octadecenoyl]-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine C44H80NO8P 0 782.0817 InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,42H,6-8,10,12-14,16,18-19,24-41H2,1-5H3/b11-9-,17-15-,22-20-,23-21-/t42-/m1/s1 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC chebi:86133 FVQGNFUBHWGFCY-HJOYQDMMSA-N MNXM9561 1-oleoyl-2-(3E)-hexadecenoyl-phosphatidylglycerol C40H74O10P -1 745.9839 InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,28,30,37-38,41-42H,3-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1/b18-17-,30-28+/t37-,38+/m0/s1 CCCCCCCCCCCC\C=C\CC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO metacyc:CPD-2184 RKUHYANOZYJDLK-VZRSDKANSA-M MNXM9562 1-18:2-2-16:0-digalactosyldiacylglycerol C49H88O15 0 917.214 InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49-/m1/s1 [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@]([H])(CO[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC seed:cpd25070 UZXCPFISFMJPAV-GNSPKCTRSA-N MNXM9563 1,2-(9Z,12Z-octadecadienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C51H88O15 0 941.2354 InChI=1S/C51H88O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h11-14,17-20,39-41,44-52,55-60H,3-10,15-16,21-38H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51-/m1/s1 [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@]([H])(CO[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC seed:cpd25033 MUUBILNSVLPLLL-MEZUJYBGSA-N MNXM9564 1,2-di-(9Z,12Z-octadecadienoyl)-3-beta-D-galactosyl-sn-glycerol C45H78O10 0 779.0948 InChI=1S/C45H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38-39,42-46,49-51H,3-10,15-16,21-37H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1 CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC chebi:90506 BROOMPUVDPTGEG-RHNBIRJRSA-N MNXM9565 1-(9Z,12Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-[alpha-D-galactosyl-(1->6)-O-beta-D-galactosyl]-sn-glycerol C51H86O15 0 939.2195 InChI=1S/C51H86O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h6,8,11-14,17-20,39-41,44-52,55-60H,3-5,7,9-10,15-16,21-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51-/m1/s1 [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)CO[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd25034 GKSHYDZIFVNLSS-IPDWFASDSA-N MNXM9566 1-18:2-2-18:3-monogalactosyldiacylglycerol C45H76O10 0 777.0789 InChI=1S/C45H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,38-39,42-46,49-51H,3-5,7,9-10,15-16,21-37H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18+/t38-,39-,42+,43+,44-,45-/m1/s1 CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C\C\C=C/C\C=C/CC metacyc:CPD-8166 DRLQFBRXASRGDP-BUBQRNSCSA-N MNXM9567 1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-3-O-beta-D-galactosyl-sn-glycerol C43H76O10 0 753.0575 InChI=1S/C43H76O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36-37,40-44,47-49H,3-4,6,8-10,12,14-16,19-35H2,1-2H3/b7-5-,13-11-,18-17-/t36-,37-,40+,41+,42-,43-/m1/s1 [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC seed:cpd25025 OYPVEICJGOKWFP-FAFOYRQUSA-N MNXM9568 1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) C40H72O10P -1 743.968 InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,37-38,41-42H,3-4,6,8-10,12,14-16,19-36H2,1-2H3,(H,45,46)/p-1/b7-5-,13-11-,18-17-/t37-,38?/m0/s1 [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)OCC([H])(COP([O-])(=O)OC[C@@]([H])(O)CO)OC(=O)CCCCCCCCCCCCCCC seed:cpd25037 LZCSTAJDQULBAS-IRRZYVGDSA-M MNXM9569 1-(9Z,12Z,15Z)-octadecatrienoyl-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-O-(beta-D-galactosyl)-sn-glycerol C43H70O10 0 747.0099 InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/CC chebi:90552 ZRLAOEYZSKXGSL-RZRNQMRLSA-N MNXM9570 1-[(9Z,12Z,15Z)-octadecatrienoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine C44H80NO8P 0 782.0817 InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,42H,6-7,9,11-13,15,17-19,24-41H2,1-5H3/b10-8-,16-14-,22-20-,23-21-/t42-/m1/s1 CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C chebi:86127 LPDGUCIMNBNWEJ-BXZVQSHESA-N MNXM9571 1-18:3-2-18:2-digalactosyldiacylglycerol C51H86O15 0 939.2195 InChI=1S/C51H86O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5,7,11-14,17-20,39-41,44-52,55-60H,3-4,6,8-10,15-16,21-38H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51-/m1/s1 [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@]([H])(CO[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC seed:cpd25035 OHMFSKZMPVONKQ-VFBKPQJESA-N MNXM9572 1-18:3-2-18:2-monogalactosyldiacylglycerol C45H76O10 0 777.0789 InChI=1S/C45H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,38-39,42-46,49-51H,3-4,6,8-10,15-16,21-37H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1 [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC seed:cpd25076 YNSRHGCGBFCDGK-ROUQBACDSA-N MNXM9573 1-18:3-2-18:3-digalactosyldiacylglycerol C51H84O15 0 937.2037 InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12+,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51-/m1/s1 CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C\C\C=C/CC metacyc:CPD-8081 KDYAPQVYJXUQNY-NCUIXIJTSA-N MNXM9574 1,2-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol C45H74O10 0 775.0631 InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1 [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC seed:cpd25077 QUZHZFAQJATMCA-QAZQWDDOSA-N MNXM9575 1,2-di-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine C44H76NO8P 0 778.0499 InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,42H,6-7,12-13,18-19,24-41H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1 CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC chebi:86161 XXKFQTJOJZELMD-JICBSJGISA-N MNXM9576 1-alpha-linolenoyl-2-(3E)-hexadecenoyl-phosphatidylglycerol C40H70O10P -1 741.9521 InChI=1S/C40H71O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,28,30,37-38,41-42H,3-4,6,8-10,12,14-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1/b7-5-,13-11-,18-17-,30-28+/t37-,38+/m0/s1 CCCCCCCCCCCC\C=C\CC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OC[C@@H](O)CO metacyc:CPD-2186 DSOFJFHIQQEFSK-XVNCUXIASA-M MNXM9577 1-2-DiacylglycerolHpspecific NA seed:cpd16097 MNXM9578 1-3-D-xylooligosaccharides NA seed:cpd21749 MNXM9580 1-5-L-Arabinooligosaccharides NA seed:cpd21759 MNXM9584 1-Acyl-sn-glycero-3-phosphoethanolamine (n-C18:1) C23H46NO7P1 0 NA bigg:1agpe181 NA MNXM9585 1-Acyl-sn-glycerol-3-phosphocholine, yeast-specific C2420H4922N100O700P100 0 NA seed:cpd16871 MNXM9591 Ak2gpe hs C7H16O5NPRR2CO NA bigg:ak2gpe_hs MNXM9593 1-organyl-2-acetyl-sn-glycero-3-phospholipid C5H8O7PR2 -1 CC(=O)O[C@H](CO[*])COP([O-])(=O)O[*] chebi:685 MNXM9595 Akgp hs C4H10O4PRCO2 NA bigg:akgp_hs MNXM9596 1a2425thvitd2 C28H44O4 0 NA bigg:1a2425thvitd2 NA MNXM9597 1a2425thvitd3 C27H44O4 0 NA bigg:1a2425thvitd3 NA MNXM9598 1a25dhvitd2 C28H44O3 0 NA bigg:1a25dhvitd2 NA MNXM9599 1a25dhvitd3 C27H44O3 0 NA bigg:1a25dhvitd3 NA MNXM9601 1-amino-2-phosphorylethylphosphonate C2H6NO7P2 -3 218.0207 InChI=1S/C2H9NO7P2/c3-2(11(4,5)6)1-10-12(7,8)9/h2H,1,3H2,(H2,4,5,6)(H2,7,8,9)/p-3 [NH3+]C(COP([O-])([O-])=O)P([O-])([O-])=O seed:cpd23665 AJBXZWTWPNKINS-UHFFFAOYSA-K MNXM9603 1-anteisoheptadecanoyl-sn-glycerol 3-phosphate C20H40O7P -1 423 NA seed:cpd15672 MNXM9604 1-anteisopentadecanoyl-sn-glycerol 3-phosphate C18H36O7P -1 395 NA seed:cpd15675 MNXM9606 1-butenesulfenate C4H8OS 0 104.171 InChI=1S/C4H8OS/c1-2-3-4-6-5/h3-5H,2H2,1H3/b4-3+ [H]\C(CC)=C(\[H])SO seed:cpd23956 NGMITSIERXESJI-ONEGZZNKSA-N MNXM9607 (5R)-carbapenem-3-carboxylate C7H6NO3 -1 152.128 InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/p-1/t4-/m1/s1 [H][C@@]12CC(=O)N1C(=CC2)C([O-])=O chebi:73943 BSIMZHVOQZIAOY-SCSAIBSYSA-M MNXM9608 1-chloro-4-hydroxylaminobenzene C6H6ClNO 0 143.571 InChI=1S/C6H6ClNO/c7-5-1-3-6(8-9)4-2-5/h1-4,8-9H ONc1ccc(Cl)cc1 seed:cpd25585 VVQDMDRAUXFEND-UHFFFAOYSA-N MNXM9609 1-chloro-4-nitrosobenzene C6H4ClNO 0 141.555 InChI=1S/C6H4ClNO/c7-5-1-3-6(8-9)4-2-5/h1-4H Clc1ccc(cc1)N=O seed:cpd25584 IEYSGPZUULPJPQ-UHFFFAOYSA-N MNXM9611 1-deoxycapsidiol C15H24O 0 220.3505 InChI=1S/C15H24O/c1-10(2)12-5-6-13-7-8-14(16)11(3)15(13,4)9-12/h6,11-12,14,16H,1,5,7-9H2,2-4H3/t11-,12-,14-,15-/m1/s1 C[C@@H]1[C@H](O)CCC2=CC[C@H](C[C@]12C)C(C)=C chebi:72638 TWGYXCCDWSORFO-QHSBEEBCSA-N MNXM9612 hexadecanyl hexadecanoate C32H64O2 0 480.8494 InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC chebi:75584 PXDJXZJSCPSGGI-UHFFFAOYSA-N MNXM9613 1-hydroxy-2-phosphorylethylphosphonate C2H5O8P2 -3 219.0055 InChI=1S/C2H8O8P2/c3-2(11(4,5)6)1-10-12(7,8)9/h2-3H,1H2,(H2,4,5,6)(H2,7,8,9)/p-3 OC(COP([O-])([O-])=O)P(O)([O-])=O seed:cpd23663 UCAULRBMUYBLIK-UHFFFAOYSA-K MNXM9614 1-hydroxy-4-oxahomoadamantan-5-one C10H14O3 0 182.2164 InChI=1S/C10H14O3/c11-9-7-1-6-2-8(13-9)5-10(12,3-6)4-7/h6-8,12H,1-5H2 OC12CC3CC(C1)OC(=O)C(C3)C2 chebi:19051 IYOCRSOAYQUGEF-UHFFFAOYSA-N MNXM9615 1-Hydroxy-6-methoxypyrene C17H12O2 0 248.276 InChI=1S/C17H12O2/c1-19-15-9-5-11-2-6-12-14(18)8-4-10-3-7-13(15)17(11)16(10)12/h2-9,18H,1H3 COc1ccc2ccc3c(O)ccc4ccc1c2c34 chebi:81612 BVDKRJLKWHAGMW-UHFFFAOYSA-N MNXM9616 1beta-hydroxyvitamin D3 / 1beta-hydroxycholecalciferol C27H44O2 0 400.6371 InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26-,27-/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@@H](O)C1=C lipidmaps:LMST03020235 OFHCOWSQAMBJIW-FLFCXVRSSA-N MNXM9617 2-phenylpropan-2-ol C9H12O 0 136.191 InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 CC(C)(O)c1ccccc1 chebi:131607 BDCFWIDZNLCTMF-UHFFFAOYSA-N MNXM9618 1-Hydroxypyrene-6,7-oxide C16H10O2 0 234.2494 InChI=1S/C16H10O2/c17-12-6-3-8-1-5-11-15-9(7-13-16(11)18-13)2-4-10(12)14(8)15/h1-7,13,16-17H Oc1ccc2ccc3C4OC4C=c4ccc1c2c34 chebi:81616 ICDHGNQFNWCXKM-UHFFFAOYSA-N MNXM9619 1-Hydroxypyrene-7,8-oxide C16H10O2 0 234.2494 InChI=1S/C16H10O2/c17-12-6-3-8-1-2-9-7-13-16(18-13)11-5-4-10(12)14(8)15(9)11/h1-7,13,16-17H Oc1ccc2ccc3=CC4OC4c4ccc1c2c34 chebi:81617 MCPCTMSTXTVYSJ-UHFFFAOYSA-N MNXM9620 1-isoheptadecanoyl-sn-glycerol 3-phosphate C20H40O7P -1 423 NA seed:cpd15671 MNXM9621 1-isohexadecanoyl-sn-glycerol 3-phosphate C19H38O7P -1 409 NA seed:cpd15676 MNXM9622 1-isopentadecanoyl-sn-glycerol 3-phosphate C18H36O7P -1 395 NA seed:cpd15674 MNXM9623 1-isotetradecanoyl-sn-glycerol 3-phosphate C17H34O7P -1 381 NA seed:cpd15673 MNXM9624 1-Methoxy-2-hydroxyanthracene C15H12O2 0 224.2546 InChI=1S/C15H12O2/c1-17-15-13-9-11-5-3-2-4-10(11)8-12(13)6-7-14(15)16/h2-9,16H,1H3 COc1c(O)ccc2cc3ccccc3cc12 chebi:80379 PXCNZFUIADLNGV-UHFFFAOYSA-N MNXM9625 1-methoxyphenanthrene C15H12O 0 208.2552 InChI=1S/C15H12O/c1-16-15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3 COc1cccc2c1ccc1ccccc21 chebi:27753 ONMKCYMMGBIVPT-UHFFFAOYSA-N MNXM9626 1-Methoxypyrene C17H12O 0 232.2766 InChI=1S/C17H12O/c1-18-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10H,1H3 COc1ccc2ccc3cccc4ccc1c2c34 chebi:81610 CPPFVJLHDNOVTN-UHFFFAOYSA-N MNXM9627 1-Methoxypyrene-6,7-oxide C17H12O2 0 248.276 InChI=1S/C17H12O2/c1-18-13-7-4-9-2-6-12-16-10(8-14-17(12)19-14)3-5-11(13)15(9)16/h2-8,14,17H,1H3 COc1ccc2ccc3C4OC4C=c4ccc1c2c34 chebi:81613 NKUNJGBFRAVFHT-UHFFFAOYSA-N MNXM9628 1-Methyl-4-nitroimidazole C4H5N3O2 0 127.1014 InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3 Cn1cnc(c1)[N+]([O-])=O chebi:80615 HSCOLDQJZRZQMV-UHFFFAOYSA-N MNXM9629 1-methylpyrrolidine-2-acetyl-CoA C28H44N8O17P3S -3 889.68 InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-7-6-18(37)30-8-10-57-19(38)11-16-5-4-9-35(16)3)13-50-56(47,48)53-55(45,46)49-12-17-22(52-54(42,43)44)21(39)27(51-17)36-15-34-20-24(29)32-14-33-25(20)36/h14-17,21-23,27,39-40H,4-13H2,1-3H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-3 C[NH+]1CCCC1CC(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 seed:cpd25830 ISMXOVVYLAOVER-UHFFFAOYSA-K MNXM9631 1-naphthol glucoside C16H18O6 0 306.3105 InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-20H,8H2/t12-,13-,14+,15-,16-/m1/s1 [H][C@]1(CO)O[C@@]([H])(Oc2cccc3ccccc23)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd23994 CVAOQMBKGUKOIZ-IBEHDNSVSA-N MNXM9632 1-naphthylamine C10H9N 0 143.1852 InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 Nc1cccc2ccccc12 chebi:50450 RUFPHBVGCFYCNW-UHFFFAOYSA-N MNXM9633 1-Nitro-5,6-dihydroxy-dihydronaphthalene C10H9NO4 0 207.1828 InChI=1S/C10H9NO4/c12-9-5-4-6-7(10(9)13)2-1-3-8(6)11(14)15/h1-5,9-10,12-13H OC1C=Cc2c(cccc2[N+]([O-])=O)C1O chebi:34099 VNMNNCGXMBPWIX-UHFFFAOYSA-N MNXM9634 1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene C20H23N4O9S -1 495.484 InChI=1S/C20H24N4O9S/c21-12(20(30)31)5-7-16(26)23-13(19(29)22-8-17(27)28)9-34-18-11-2-1-3-14(24(32)33)10(11)4-6-15(18)25/h1-4,6,12-13,15,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p-1/t12-,13-,15?,18?/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSC1C(O)C=Cc2c1cccc2[N+]([O-])=O)C(=O)NCC([O-])=O)C([O-])=O chebi:34100 ASZHPHJDCUIIBF-RJXQQRCHSA-M MNXM9635 1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene C20H23N4O9S -1 495.484 InChI=1S/C20H24N4O9S/c21-12(20(30)31)5-7-16(25)23-13(19(29)22-8-17(26)27)9-34-15-6-4-10-11(18(15)28)2-1-3-14(10)24(32)33/h1-4,6,12-13,15,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p-1/t12-,13-,15?,18?/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSC1C=Cc2c(cccc2[N+]([O-])=O)C1O)C(=O)NCC([O-])=O)C([O-])=O chebi:34101 SFJZEQDXMXSLGC-RJXQQRCHSA-M MNXM9636 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene C20H23N4O9S -1 495.484 InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p-1/t11-,12-,14?,18?/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSC1C=Cc2cccc(c2C1O)[N+]([O-])=O)C(=O)NCC([O-])=O)C([O-])=O chebi:34102 FCTXJUPCCZHZHU-WXFCVCCESA-M MNXM9637 1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene C20H23N4O9S -1 495.484 InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(26)23-12(19(29)22-8-16(27)28)9-34-18-14(25)6-4-10-2-1-3-13(17(10)18)24(32)33/h1-4,6,11-12,14,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p-1/t11-,12-,14?,18?/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSC1C(O)C=Cc2cccc(c12)[N+]([O-])=O)C(=O)NCC([O-])=O)C([O-])=O chebi:34103 RQCSOWVLCHNLLC-WXFCVCCESA-M MNXM9640 1-keto-2-phosphorylethylphosphonate C2H2O8P2 -4 215.9822 InChI=1S/C2H6O8P2/c3-2(11(4,5)6)1-10-12(7,8)9/h1H2,(H2,4,5,6)(H2,7,8,9)/p-4 [O-]P([O-])(=O)OCC(=O)P([O-])([O-])=O seed:cpd23664 NXRMEXANZIDLKA-UHFFFAOYSA-J MNXM9649 10 hydroxy octa-methyl tetracontatricosanoic acid (C34:0, 8 methyl-branched carbons, 1 hydroxylated carbon) C42H83O3 -1 635 NA seed:cpd15959 MNXM9650 10,16-Dihydroxyhexadecanoic acid C16H31O4 -1 287.4155 InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/p-1 OCCCCCCC(O)CCCCCCCCC([O-])=O chebi:692 VJZBXAQGWLMYMS-UHFFFAOYSA-M MNXM9653 10-methyl-3-hydroxy-dodecanoyl-ACP C24H45N2O9PRS -1 NA seed:cpd11509 MNXM9654 10-methyl-3-hydroxy-undecanoyl-ACP C23H43N2O9PRS -1 NA seed:cpd11559 MNXM9655 10-methyl-3-oxo-dodecanoyl-ACP C24H43N2O9PRS -1 NA seed:cpd11508 MNXM9656 10-methyl-3-oxo-undecanoyl-ACP C23H41N2O9PRS -1 NA seed:cpd11558 MNXM9657 10-OPDA C18H27O3 -1 291.4057 InChI=1S/C18H28O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1 CC\C=C/C[C@H]1C=CC(=O)[C@H]1CCCCCCCC([O-])=O chebi:80446 IYEHRWJNUWAXAD-JMTMCXQRSA-M MNXM9658 (5Z,8Z,11R,12E,14Z)-11-hydroperoxyeicosatetraenoate C20H31O4 -1 335.4583 InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b9-6-,10-7-,14-11-,16-13+/t19-/m1/s1 CCCCC\C=C/C=C/[C@H](C\C=C/C\C=C/CCCC([O-])=O)OO chebi:82628 PCGWZQXAGFGRTQ-YZGNWCGPSA-M MNXM9659 11,12,15-THETA C20H33O5 -1 353.4736 InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/p-1/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1 CCCCC[C@H](O)\C=C\C(O)C(O)C\C=C/C\C=C/CCCC([O-])=O chebi:34128 PRMWQIVYOYCJQC-YZSNCDGGSA-M MNXM9660 11,12-Dihydroxybenzo[a]pyrene C20H12O2 0 284.3081 InChI=1S/C20H12O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,21-22H Oc1c(O)c2c3ccccc3cc3ccc4cccc1c4c23 chebi:81631 PDJGMYRLJBMBHN-UHFFFAOYSA-N MNXM9661 11,14,15-THETA C20H33O5 -1 353.4736 InChI=1S/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/p-1/b6-4-,10-7-,16-15+ CCCCCC(O)C(O)\C=C\C(O)C\C=C/C\C=C/CCCC([O-])=O chebi:34131 YCFPVUKKIWMCJK-LTCHCNGXSA-M MNXM9666 11-Cis-Retinyl-Esters NA seed:cpd21789 MNXM9667 11-dehydro-thromboxane B2 C20H31O6 -1 367.4571 InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O chebi:136539 KJYIVXDPWBUJBQ-UHHGALCXSA-M MNXM9668 11-Deoxylandomycinone C19H14O5 0 322.3115 InChI=1S/C19H14O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-6,13,20-22H,7H2,1H3/t13-/m1/s1 Cc1cc(O)c2C3=C([C@H](O)Cc2c1)C(=O)c1c(O)cccc1C3=O chebi:81889 GXZRNSVPVOEPLF-CYBMUJFWSA-N MNXM9669 11-Hydroxyjasmonates C12H17O4 -1 225.2615 InChI=1S/C12H18O4/c1-8(13)3-2-4-10-9(7-12(15)16)5-6-11(10)14/h2-3,8-10,13H,4-7H2,1H3,(H,15,16)/p-1/b3-2- [H]\C(CC1C(CC([O-])=O)CCC1=O)=C(/[H])C(C)O seed:cpd21790 KLPBEXRQJBKPDM-IHWYPQMZSA-M MNXM9670 11-methyl-3-hydroxy-dodecanoyl-ACP C24H45N2O9PRS -1 NA seed:cpd11534 MNXM9671 11-methyl-3-oxo-dodecanoyl-ACP C24H43N2O9PRS -1 NA seed:cpd11533 MNXM9672 11-oxosteroid chebi:47787 MNXM9675 11C-Retinal-RALBPs NA seed:cpd21795 MNXM9676 11C-Retinol-RALBPs NA seed:cpd21796 MNXM9677 1-deoxy-11beta-hydroxypentalenate C15H21O3 -1 249.326 InChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,12-,15-/m1/s1 [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)[C@H](O)C[C@@]1([H])C(=C2)C([O-])=O chebi:70779 IZHNAGBQRXWHMT-QLLAZOAUSA-M MNXM9678 (5Z,8Z,10E,12R,14Z)-12-hydroperoxyeicosatetraenoate C20H31O4 -1 335.4583 InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1 CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O chebi:75230 ZIOZYRSDNLNNNJ-ZYBDYUKJSA-M MNXM9679 A-12(13)-EpODE C18H29O3 -1 293.4216 InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/p-1/b10-3-,11-8- CC\C=C/CC1OC1C\C=C/CCCCCCCC([O-])=O chebi:88462 BKKGUKSHPCTUGE-OOHFSOINSA-M MNXM9681 deoxynogalonate C20H15O7 -1 367.3294 InChI=1S/C20H16O7/c1-9(21)5-14(23)17-12(8-15(24)25)7-11-6-10-3-2-4-13(22)16(10)19(26)18(11)20(17)27/h2-4,7,22,27H,5-6,8H2,1H3,(H,24,25)/p-1 CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3Cc2cc1CC([O-])=O chebi:84900 YUGKGSBEHZYJDB-UHFFFAOYSA-M MNXM9682 12-methyl-3-hydroxy-tetra-decanoyl-ACP C26H49N2O9PRS -1 NA seed:cpd11513 MNXM9683 12-methyl-3-hydroxy-tridecanoyl-ACP C25H47N2O9PRS -1 NA seed:cpd11563 MNXM9684 12-methyl-3-oxo-tetra-decanoyl-ACP C26H47N2O9PRS -1 NA seed:cpd11512 MNXM9685 12-methyl-3-oxo-tridecanoyl-ACP C25H45N2O9PRS -1 NA seed:cpd11562 MNXM9686 12-trans-Hydroxy juvenile hormone III C16H26O4 0 282.3752 InChI=1S/C16H26O4/c1-12(8-9-14-16(3,11-17)20-14)6-5-7-13(2)10-15(18)19-4/h6,10,14,17H,5,7-9,11H2,1-4H3/b12-6+,13-10+/t14-,16-/m1/s1 COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H]1O[C@]1(C)CO chebi:80540 SQVPMPJSJJNPOS-TWAVMNLWSA-N MNXM9687 124-1 C37H43O14 -1 711.7295 InChI=1S/C37H44O14/c1-14-24(50-28-10-22(39)32(41)15(2)49-28)7-8-27(48-14)51-26-11-25(47-16(3)33(26)42)17-5-6-18-31(34(17)43)36(45)19-9-21(38)20-12-37(4,46)13-23(40)29(20)30(19)35(18)44/h5-6,9,14-16,22,24-28,32-33,38-39,41-43,46H,7-8,10-13H2,1-4H3/p-1/t14-,15+,16+,22+,24-,25+,26+,27-,28-,32+,33+,37+/m0/s1 C[C@@H]1O[C@H](CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)c1ccc2C(=O)c3c(cc([O-])c4C[C@@](C)(O)CC(=O)c34)C(=O)c2c1O chebi:31055 LQZSLYLITYAWSH-PYRLTDJXSA-M MNXM9688 13-hydroxy-alpha-tocopherol C29H50O3 0 446.7055 InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3/t20-,21+,22?,29+/m0/s1 CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 chebi:84962 URYLCCKXLNXSRS-XIRVVSDESA-N MNXM9689 (13S)-hydroxy-(9Z,11E)-octadecadienoate C18H31O3 -1 295.4375 InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+/t17-/m0/s1 CCCCC[C@H](O)\C=C\C=C/CCCCCCCC([O-])=O chebi:90850 HNICUWMFWZBIFP-IRQZEAMPSA-M MNXM9690 13,14-dihydro-15-oxo-prostaglandin E1 C20H33O5 -1 353.4736 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-17,19,23H,2-14H2,1H3,(H,24,25)/p-1/t16-,17-,19-/m1/s1 CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O chebi:133408 CDUVSQMTLOYKTR-ZHALLVOQSA-M MNXM9691 (13Z,16Z)-docosadienoic acid C22H39O2 -1 335.5444 InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9- CCCCC\C=C/C\C=C/CCCCCCCCCCCC([O-])=O chebi:75117 HVGRZDASOHMCSK-HZJYTTRNSA-M MNXM9694 13-methyl-3-hydroxy-tetra-decanoyl-ACP C26H49N2O9PRS -1 NA seed:cpd11538 MNXM9695 13-methyl-3-oxo-tetra-decanoyl-ACP C26H47N2O9PRS -1 NA seed:cpd11537 MNXM9697 13-sophorosyloxydocosanoate 6',6''-diacetate C38H67O15 -1 763.9301 InChI=1S/C38H68O15/c1-4-5-6-7-11-14-17-20-27(21-18-15-12-9-8-10-13-16-19-22-30(41)42)50-38-36(34(46)32(44)29(52-38)24-49-26(3)40)53-37-35(47)33(45)31(43)28(51-37)23-48-25(2)39/h27-29,31-38,43-47H,4-24H2,1-3H3,(H,41,42)/p-1/t27?,28-,29-,31-,32-,33+,34+,35-,36-,37+,38-/m1/s1 CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O chebi:51078 LGIFCELMJBBHMO-SGQFWHNCSA-M MNXM9698 14-methyl-3-hydroxy-hexa-decanoyl-ACP C28H53N2O9PRS -1 NA seed:cpd11517 MNXM9699 14-methyl-3-hydroxy-pentadecanoyl-ACP C27H51N2O9PRS -1 NA seed:cpd11567 MNXM9700 14-methyl-3-oxo-hexa-decanoyl-ACP C28H51N2O9PRS -1 NA seed:cpd11516 MNXM9701 14-methyl-3-oxo-pentadecanoyl-ACP C27H49N2O9PRS -1 NA seed:cpd11566 MNXM9702 15(16)-EpODE C18H29O3 -1 293.4216 InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/p-1/b6-4-,12-10- CCC1OC1C\C=C/C\C=C/CCCCCCCC([O-])=O chebi:88460 HKSDVVJONLXYKL-OHPMOLHNSA-M MNXM9703 15-Demethoxy-epsilon-rhodomycin C29H33NO11 0 571.5724 InChI=1S/C29H33NO11/c1-5-29(39)10-15(41-16-9-13(30(3)4)23(32)11(2)40-16)18-19(22(29)28(37)38)27(36)20-21(26(18)35)25(34)17-12(24(20)33)7-6-8-14(17)31/h6-8,11,13,15-16,22-23,31-32,35-36,39H,5,9-10H2,1-4H3,(H,37,38)/t11-,13-,15-,16-,22-,23+,29+/m0/s1 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O chebi:81878 SDXUZQDREOXYJX-FUXNZPHBSA-N MNXM9705 15-hydroxysolavetivone C15H22O2 0 234.334 InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,11-12,16H,1,4-6,8-9H2,2-3H3/t11-,12-,15+/m1/s1 C[C@@H]1CC(=O)C=C(CO)[C@]11CC[C@H](C1)C(C)=C chebi:85159 JPVDGXUSNAEUIC-JMSVASOKSA-N MNXM9706 15-methyl-3-hydroxy-hexa-decanoyl-ACP C28H53N2O9PRS -1 NA seed:cpd11542 MNXM9707 15-methyl-3-oxo-hexa-decanoyl-ACP C28H51N2O9PRS -1 NA seed:cpd11541 MNXM9708 15-oxo-prostaglandin F2alpha C20H31O5 -1 351.4577 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1 CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O chebi:133409 LOLJEILMPWPILA-AMFHKTBMSA-M MNXM9709 16-hydroxy -(5Z,8Z,11Z,14Z)-eicosatetraenoate C20H31O3 -1 319.4589 InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14- CCCCC(O)\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O chebi:132019 JEKNPVYFNMZRJG-UFINWASNSA-M MNXM9714 16S-rRNA-cytidine1402 NA seed:cpd21826 MNXM9715 16S-rRNA-pseudouridine516 NA seed:cpd21835 MNXM9716 16S-rRNA-uridine516 NA seed:cpd21837 MNXM9717 16alpha, 17-epoxy GA12 C20H26O5 -2 346.4185 InChI=1S/C20H28O5/c1-17-6-3-7-18(2,16(23)24)14(17)13(15(21)22)19-8-11(4-5-12(17)19)20(9-19)10-25-20/h11-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)/p-2/t11-,12?,13-,14?,17+,18-,19-,20+/m1/s1 [H][C@@]12C[C@@]3(C[C@]11CO1)C([H])(CC2)[C@]1(C)CCC[C@@](C)(C([O-])=O)C1([H])[C@]3([H])C([O-])=O seed:cpd23368 HURSLIFUDKOZCY-OSBQAZNLSA-L MNXM9718 16alpha, 17-epoxy GA4 C19H23O6 -1 347.3829 InChI=1S/C19H24O6/c1-16-11(20)4-5-19(25-15(16)23)10-3-2-9-6-17(10,7-18(9)8-24-18)12(13(16)19)14(21)22/h9-13,20H,2-8H2,1H3,(H,21,22)/p-1/t9-,10-,11+,12-,13-,16+,17-,18+,19?/m1/s1 [H][C@@]12C[C@@]3(C[C@]11CO1)[C@@]([H])(CC2)C12CC[C@]([H])(O)[C@](C)(C(=O)O1)[C@@]2([H])[C@]3([H])C([O-])=O seed:cpd23366 OQDMPMCCAJSZHB-LPIKZIKBSA-M MNXM9719 16alpha, 17-epoxy GA9 C19H23O5 -1 331.3835 InChI=1S/C19H24O5/c1-16-5-2-6-19(24-15(16)22)11-4-3-10-7-17(11,8-18(10)9-23-18)12(13(16)19)14(20)21/h10-13H,2-9H2,1H3,(H,20,21)/p-1/t10-,11-,12-,13-,16+,17-,18+,19?/m1/s1 [H][C@@]12C[C@@]3(C[C@]11CO1)[C@@]([H])(CC2)C12CCC[C@](C)(C(=O)O1)[C@@]2([H])[C@]3([H])C([O-])=O seed:cpd23369 PXYCXLNQKAEBRB-XAGBHBTISA-M MNXM9722 18'-hydroxy-chi,chi-caroten-18-oate C40H45O3 -1 573.784 InChI=1S/C40H46O3/c1-28(15-11-17-30(3)19-21-36-23-24-38(27-41)33(6)32(36)5)13-9-10-14-29(2)16-12-18-31(4)20-22-37-25-26-39(40(42)43)35(8)34(37)7/h9-26,41H,27H2,1-8H3,(H,42,43)/p-1/b10-9+,15-11+,16-12+,21-19+,22-20+,28-13+,29-14+,30-17+,31-18+ [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])c1ccc(C([O-])=O)c(C)c1C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])c1ccc(CO)c(C)c1C seed:cpd22959 QELCRTHCYSTRJW-GQHZKSQNSA-M MNXM9723 18-hydroxy-chi,chi-carotene C40H48O 0 544.8085 InChI=1S/C40H48O/c1-29(16-12-18-31(3)20-23-38-25-22-33(5)34(6)35(38)7)14-10-11-15-30(2)17-13-19-32(4)21-24-39-26-27-40(28-41)37(9)36(39)8/h10-27,41H,28H2,1-9H3/b11-10+,16-12+,17-13+,23-20+,24-21+,29-14+,30-15+,31-18+,32-19+ [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])c1ccc(CO)c(C)c1C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])c1ccc(C)c(C)c1C seed:cpd22957 SJKJBVOTEODSQI-PRJKQOPHSA-N MNXM9725 19-Chloroproansamitocin C25H31ClNO6 -1 476.97 InChI=1S/C25H32ClNO6/c1-14-6-5-7-23(33-4)21(30)12-19(28)15(2)9-16(3)20(29)13-24(32)27-18-10-17(8-14)11-22(31)25(18)26/h5-7,9-11,15,19-20,23,28-29,31H,8,12-13H2,1-4H3,(H,27,32)/p-1/b7-5+,14-6+,16-9+/t15-,19-,20-,23+/m0/s1 [H]/C1=C([H])\[C@@]([H])(OC)C(=O)C[C@]([H])(O)[C@@]([H])(C)\C([H])=C(C)\[C@@]([H])(O)CC([O-])=[NH+]c2cc(C\C(C)=C\1/[H])cc([O-])c2Cl seed:cpd21367 GJTIYVOPSZQHSS-SKFVYDBLSA-M MNXM9726 19-epi-Ajmalicine C21H25N2O3 1 353.4343 InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15+,16-,19+/m1/s1 [H][C@@]12C[C@]3([H])C(=CO[C@H](C)[C@@]3([H])C[NH+]1CCc1c2[nH]c2ccccc12)C(=O)OC chebi:801 GRTOGORTSDXSFK-XIEZEKGWSA-O MNXM9727 19-keto-cis-39-C59oyl-ACP C70H133N2O9PRS -1 NA seed:cpd16949 MNXM9728 19-keto-cis-41-C57oyl-ACP C68H129N2O9PRS -1 NA seed:cpd16950 MNXM9729 1a,11b-Dihydro-4,9-dimethylbenz[a]anthra[3,4-b]oxirene C20H16O 0 272.3404 InChI=1S/C20H16O/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18-20(17)21-18/h3-10,18,20H,1-2H3 Cc1c2ccccc2c(C)c2c3C=CC4OC4c3ccc12 chebi:82517 UZKWBBZEYBCHIN-UHFFFAOYSA-N MNXM9730 1D-myo-inositol 1,2,3,4,5-pentakisphosphate C6H7O21P5 -10 569.9815 InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4-,5-,6-/m0/s1 O[C@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O chebi:18345 CTPQAXVNYGZUAJ-PTQMNWPWSA-D MNXM9732 2'''-acetyl-6'''-hydroxyneomycin C C25H51N5O15 4 661.6947 InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/p+4/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])O[C@@H]1CO chebi:65030 UGNMCGGITJEYFO-KVQCZYKRSA-R MNXM9733 2''-Adenylylgentamicin A C28H51N9O16P 3 800.7274 InChI=1S/C28H48N9O16P/c1-33-14-10(39)4-47-28(52-22-9(30)2-8(29)21(20(22)44)51-27-13(31)18(42)16(40)11(3-38)50-27)23(14)53-54(45,46)48-5-12-17(41)19(43)26(49-12)37-7-36-15-24(32)34-6-35-25(15)37/h6-14,16-23,26-28,33,38-44H,2-5,29-31H2,1H3,(H,45,46)(H2,32,34,35)/p+3/t8-,9+,10+,11+,12+,13+,14-,16+,17+,18+,19+,20-,21+,22-,23+,26+,27+,28+/m0/s1 C[NH2+][C@H]1[C@H](O)CO[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 chebi:81533 VNYFJZQRMVOPNW-SWPLHRKISA-Q MNXM9739 2'-hydroxynicotine C10H15N2O 1 179.2384 InChI=1S/C10H14N2O/c1-12-7-3-5-10(12,13)9-4-2-6-11-8-9/h2,4,6,8,13H,3,5,7H2,1H3/p+1/t10-/m1/s1 C[NH+]1CCC[C@@]1(O)c1cccnc1 seed:cpd24399 BOQRPPFUUSHFGW-SNVBAGLBSA-O MNXM9740 2'-N-acetylparomamine C14H29N3O8 2 367.3943 InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/p+2/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O chebi:65010 ARLIVUJSSKFVPL-JPYLPOILSA-P MNXM9741 2'-norberbamunine C35H40N2O6 2 584.7008 InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3/p+2/t28-,29+/m0/s1 COc1cc2CC[NH2+][C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O chebi:845 MLNXJBWXCQOCIN-URLMMPGGSA-P MNXM9746 2,2-bis(4-hydroxyphenyl)propanoic acid C15H13O4 -1 257.2619 InChI=1S/C15H14O4/c1-15(14(18)19,10-2-6-12(16)7-3-10)11-4-8-13(17)9-5-11/h2-9,16-17H,1H3,(H,18,19)/p-1 CC(C([O-])=O)(c1ccc(O)cc1)c1ccc(O)cc1 chebi:19287 YWXSOBSAHZIXED-UHFFFAOYSA-M MNXM9747 2,2-Dichloro-1,1-ethanediol C2H4Cl2O2 0 130.958 InChI=1S/C2H4Cl2O2/c3-1(4)2(5)6/h1-2,5-6H OC(O)C(Cl)Cl chebi:34213 RUUBIFVWPACNLY-UHFFFAOYSA-N MNXM9750 2,3-didehydroadipyl-CoA C27H37N7O19P3S -5 888.607 InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b6-4-/t15-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C/CCC([O-])=O chebi:67261 ZFXICKRXPZTFPB-FZHFFJAKSA-I MNXM9751 2,3-dehydrokievitone C20H17O6 -1 353.3459 InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3/p-1 CC(C)=CCc1c([O-])cc(O)c2c1occ(-c1ccc(O)cc1O)c2=O seed:cpd24645 RWDSADRZXTYPMY-UHFFFAOYSA-M MNXM9752 2,3-dichloro-5-methyl-muconate C7H4Cl2O4 -2 223.011 InChI=1S/C7H6Cl2O4/c1-3(6(10)11)2-4(8)5(9)7(12)13/h2H,1H3,(H,10,11)(H,12,13)/p-2/b3-2-,5-4- [H]\C(=C(/C)C([O-])=O)\C(\Cl)=C(\Cl)C([O-])=O seed:cpd22843 CSFMAYVOTFCDTC-LDIADDGTSA-L MNXM9753 (2Z,4Z)-2,3-dichloromuconate C6H2Cl2O4 -2 208.985 InChI=1S/C6H4Cl2O4/c7-3(1-2-4(9)10)5(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b2-1-,5-3- [O-]C(=O)\C=C/C(/Cl)=C(/Cl)C([O-])=O chebi:91011 SOSGLWHQVQUMLM-NWJCXACMSA-L MNXM9754 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene C16H21BrN3O7S -1 479.323 InChI=1S/C16H22BrN3O7S/c17-8-2-1-3-11(21)14(8)28-7-10(15(25)19-6-13(23)24)20-12(22)5-4-9(18)16(26)27/h1-3,9-11,14,21H,4-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-1/t9-,10-,11?,14?/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSC1C(O)C=CC=C1Br)C(=O)NCC([O-])=O)C([O-])=O chebi:34228 BYHFLDCNLZPMDY-PXAOEZFJSA-M MNXM9755 (2R,3S)-2,3-dimethylmalate C6H8O5 -2 160.1258 InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/p-2/t3-,6-/m1/s1 C[C@H](C([O-])=O)[C@@](C)(O)C([O-])=O chebi:57422 WTIIULQJLZEHGZ-AWFVSMACSA-L MNXM9756 2,3-Ene acid C3H2O2R -1 [O-]C(=O)\C=C\[*] chebi:891 MNXM9757 24nph C6H5NO4 0 NA bigg:24nph NA MNXM9759 2,4,6-trioxoheptanoate C7H7O5 -1 171.128 InChI=1S/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/p-1 CC(=O)CC(=O)CC(=O)C([O-])=O chebi:19338 VAKFRAZWNDUNDE-UHFFFAOYSA-M MNXM9761 2,4-diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose C10H18N2O5 0 246.2603 InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8+,9+,10+/m1/s1 C[C@H]1O[C@H](O)[C@@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O chebi:68645 NRXWTRNYICXMBF-UBUKNDCTSA-N MNXM9762 2,4-dichloroaniline C6H5Cl2N 0 162.017 InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2 Nc1ccc(Cl)cc1Cl chebi:46635 KQCMTOWTPBNWDB-UHFFFAOYSA-N MNXM9763 2,4-dichlorobenzoate C7H3Cl2O2 -1 190.004 InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)/p-1 [O-]C(=O)c1ccc(Cl)cc1Cl chebi:28995 ATCRIUVQKHMXSH-UHFFFAOYSA-M MNXM9764 2,4-Dichlorotoluene C7H6Cl2 0 161.029 InChI=1S/C7H6Cl2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3 Cc1ccc(Cl)cc1Cl chebi:81651 FUNUTBJJKQIVSY-UHFFFAOYSA-N MNXM9765 2,4-dihydroxycinnamoyl-CoA C30H38N7O19P3S -4 925.647 InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)11-18(16)39)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/b6-4+/t19-,23-,24-,25+,29-/m1/s1 [H]\C(=C(\[H])c1ccc(O)cc1O)C(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O seed:cpd24121 PGFXNMKOJHFQIE-ZSELIEHESA-J MNXM9766 2,4-dihydroxyquinoline C9H9NO2 0 163.1733 InChI=1S/C9H9NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5,9-12H OC1Nc2ccccc2C(O)=C1 seed:cpd23607 RJINPVKBEQSXIS-UHFFFAOYSA-N MNXM9767 2,4-O-digalloyl-1,3,6-tri-O-beta-D-galloylglucose C55H39O34 -1 1243.8783 InChI=1S/C55H40O34/c56-23-1-16(2-24(57)38(23)68)48(75)82-15-37-45(86-52(79)21-11-33(66)43(73)35(13-21)83-49(76)17-3-25(58)39(69)26(59)4-17)46(87-51(78)19-7-29(62)41(71)30(63)8-19)47(55(85-37)89-54(81)20-9-31(64)42(72)32(65)10-20)88-53(80)22-12-34(67)44(74)36(14-22)84-50(77)18-5-27(60)40(70)28(61)6-18/h1-14,37,45-47,55-74H,15H2/p-1/t37-,45-,46+,47-,55+/m1/s1 [H][C@]1(COC(=O)c2cc(O)c(O)c(O)c2)O[C@@]([H])(OC(=O)c2cc(O)c(O)c(O)c2)[C@]([H])(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@@]([H])(OC(=O)c2cc(O)c(O)c(O)c2)[C@]1([H])OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 seed:cpd25511 KRUHGJUVSMJNKV-YIVDHKKMSA-M MNXM9769 2,5,7-trihydroxy-4'-methoxyisoflavanone C16H14O6 0 302.2788 InChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)13-15(19)14-11(18)6-9(17)7-12(14)22-16(13)20/h2-7,13,16-18,20H,1H3/t13-,16-/m1/s1 COc1ccc(cc1)[C@H]1[C@H](O)Oc2cc(O)cc(O)c2C1=O chebi:133308 IIQJLBKXWGKSKE-CZUORRHYSA-N MNXM9773 2,5-dichloro-3-methyl-muconolactone C7H5Cl2O4 -1 224.019 InChI=1S/C7H6Cl2O4/c1-2-3(8)7(12)13-5(2)4(9)6(10)11/h4-5H,1H3,(H,10,11)/p-1 CC1=C(Cl)C(=O)OC1C(Cl)C([O-])=O seed:cpd22848 SZWLKMNDJDVAHQ-UHFFFAOYSA-M MNXM9774 2,5-dichloro-p-quinone C6H2Cl2O2 0 176.985 InChI=1S/C6H2Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H ClC1=CC(=O)C(Cl)=CC1=O metacyc:CPD-13246 LNXVNZRYYHFMEY-UHFFFAOYSA-N MNXM9775 2,5-dichlorotoluene dihydrodiol C7H8Cl2O2 0 195.043 InChI=1S/C7H8Cl2O2/c1-3-2-4(8)6(10)7(11)5(3)9/h2,6-7,10-11H,1H3/t6-,7+/m1/s1 [H][C@@]1(O)C(Cl)=CC(C)=C(Cl)[C@]1([H])O seed:cpd22852 GZBQSTOJPZXQTH-RQJHMYQMSA-N MNXM9776 2,5-diketo-3-deoxygluconate NA seed:cpd16121 MNXM9777 2,5-furandimethanol C6H8O3 0 128.1259 InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2 OCc1ccc(CO)o1 chebi:59984 DSLRVRBSNLHVBH-UHFFFAOYSA-N MNXM9778 2,6-diamino-4-hydroxy-5-(N-methylformamido)pyrimidine C6H9N5O2 0 183.168 InChI=1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13) [H]C(=O)N(C)c1c(N)nc(N)nc1O chebi:28643 CGWDNAFNQOBSCK-UHFFFAOYSA-N MNXM9779 2,6-Dihydroxy-N-methylmyosmine C10H13N2O2 1 193.2219 InChI=1S/C10H12N2O2/c1-12-6-2-3-8(12)7-4-5-9(13)11-10(7)14/h3-5H,2,6H2,1H3,(H2,11,13,14)/p+1 C[NH+]1CCC=C1c1ccc(O)nc1O chebi:80354 HYVACOFBTBHJLM-UHFFFAOYSA-O MNXM9781 2,7-dihydroxycadalene C15H18O2 0 230.3022 InChI=1S/C15H18O2/c1-8(2)11-6-15(17)10(4)12-7-14(16)9(3)5-13(11)12/h5-8,16-17H,1-4H3 CC(C)c1cc(O)c(C)c2cc(O)c(C)cc12 seed:cpd25821 OKOXDXHTJZNGOM-UHFFFAOYSA-N MNXM9786 2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L- NA seed:cpd21849 MNXM9790 2-amino-5-chloromuconate C6H5ClNO4 -1 190.562 InChI=1S/C6H6ClNO4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,8H2,(H,9,10)(H,11,12)/p-1/b3-1+,4-2+ [H]\C(\C(\[H])=C(\Cl)C([O-])=O)=C(/[NH3+])C([O-])=O seed:cpd25588 KNAXVHYDFDBJMN-ZPUQHVIOSA-M MNXM9791 2-amino-5-chloromuconate 6-semialdehyde C6H6ClNO3 0 175.57 InChI=1S/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1+,5-2+ [H]C(=O)C(\Cl)=C/C=C(/[NH3+])C([O-])=O chebi:75057 YEIFVAPTZWXPNE-GRSRPBPQSA-N MNXM9792 2-amino-5-chlorophenol C6H6ClNO 0 143.571 InChI=1S/C6H6ClNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2 Nc1ccc(Cl)cc1O chebi:75051 FZCQMIRJCGWWCL-UHFFFAOYSA-N MNXM9793 2-amino-5-hydroxyl-4-hydroxylamino-6-nitrotoluene C7H9N3O4 0 199.1641 InChI=1S/C7H9N3O4/c1-3-4(8)2-5(9-12)7(11)6(3)10(13)14/h2,9,11-12H,8H2,1H3 Cc1c(N)cc(NO)c(O)c1N(=O)=O chebi:19463 FKJGBYBJSUZHRW-UHFFFAOYSA-N MNXM9794 (2Z,4E)-2-amino-5-methyl-muconate C7H8NO4 -1 170.1433 InChI=1S/C7H9NO4/c1-4(6(9)10)2-3-5(8)7(11)12/h2-3H,8H2,1H3,(H,9,10)(H,11,12)/p-1/b4-2+,5-3- C\C(=C/C=C(\[NH3+])C([O-])=O)C([O-])=O metacyc:CPD-9150 GGEDKFZSIJEMTA-HZDAAVBUSA-M MNXM9796 2-bromophenol C6H5BrO 0 173.007 InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H Oc1ccccc1Br chebi:34264 VADKRMSMGWJZCF-UHFFFAOYSA-N MNXM9797 ecgonone methyl ester C10H16NO3 1 198.2384 InChI=1S/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3/p+1/t6-,7+,9+/m0/s1 [H][C@]12CC[C@]([H])([C@@H](C(=O)OC)C(=O)C1)[NH+]2C chebi:66941 WXEMSGQRTGSYOG-LKEWCRSYSA-O MNXM9798 2-carboxy-L-xylonolactone C6H7O7 -1 191.1161 InChI=1S/C6H8O7/c7-1-2-3(8)6(12,4(9)10)5(11)13-2/h2-3,7-8,12H,1H2,(H,9,10)/p-1 OCC1OC(=O)C(O)(C1O)C([O-])=O seed:cpd24091 ZNJUNWARRIXWAA-UHFFFAOYSA-M MNXM9800 2-chloro-4-fluoromuconate C6H2ClFO4 -2 192.53 InChI=1S/C6H4ClFO4/c7-4(6(11)12)1-3(8)2-5(9)10/h1-2H,(H,9,10)(H,11,12)/p-2/b3-2+,4-1+ [H]\C(C([O-])=O)=C(/F)\C(\[H])=C(\Cl)C([O-])=O seed:cpd22863 LIBQKSZWDVZWAH-DXLKSGPOSA-L MNXM9801 2-Chloro-4-methylphenol C7H7ClO 0 142.583 InChI=1S/C7H7ClO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3 Cc1ccc(O)c(Cl)c1 chebi:79732 AQJFATAFTQCRGC-UHFFFAOYSA-N MNXM9802 2dpmhobq C58H88O4 0 NA bigg:2dpmhobq NA MNXM9803 2dp6mobq me C58H88O3 0 NA bigg:2dp6mobq_me NA MNXM9804 2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone C58H87O4 -1 848.3095 InChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/p-1/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ COC1=C([O-])C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O chebi:50771 ONGWDJKIJUAIOD-AVRCVIBKSA-M MNXM9805 2-decaprenyl-6-methoxy-1,4-benzoquinone C57H86O3 0 819.2909 InChI=1S/C57H86O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O chebi:50773 POYJNCVGTDCCPK-RDSVHMIISA-N MNXM9806 2dp6mobq C57H86O3 0 NA bigg:2dp6mobq NA MNXM9808 6-methoxy-3-methyl-2-all-trans-decaprenyl-1,4-benzoquinol C58H90O3 0 835.3334 InChI=1S/C58H90O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43,59-60H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+ COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O chebi:64181 XCOXSBLQZPFVGK-RGIWONJESA-N MNXM9809 2-methoxy-6-all-trans-decaprenyl-1,4-benzoquinol C57H88O3 0 821.3068 InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O chebi:64180 LIOKNOIJMJKVCG-RDSVHMIISA-N MNXM9810 2-all-trans-decaprenylphenol C56H86O 0 775.2814 InChI=1S/C56H86O/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)43-44-55-41-12-13-42-56(55)57/h12-13,23,25,27,29,31,33,35,37,39,41-43,57H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O chebi:84511 ITHUBQNZOUHCMG-GBBROCKZSA-N MNXM9811 2-Decarboxytetrangomycin C20H13O7 -1 365 NA seed:cpd09190 MNXM9813 2-Dechloroethylifosfamide C5H12ClN2O2P 0 198.588 InChI=1S/C5H12ClN2O2P/c6-2-4-8-3-1-5-10-11(8,7)9/h1-5H2,(H2,7,9) NP1(=O)OCCCN1CCCl chebi:80562 ROGLJLJCDSTWBN-UHFFFAOYSA-N MNXM9814 2-dehydrolubimin C15H22O2 0 234.334 InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-13H,1,4-8H2,2-3H3/t11-,12-,13+,15+/m1/s1 [H][C@]1(CC[C@]2(C1)[C@]([H])(C)CC(=O)C[C@@]2([H])C=O)C(C)=C seed:cpd24535 RXSSJEZNYYKUBE-CXTNEJHOSA-N MNXM9815 2-dehydropyranose chebi:55396 MNXM9816 2-deoxy-5-keto-dihydrostreptosyl-K252c C26H21N3O5 0 455.462 InChI=1S/C26H21N3O5/c1-12-26(33,25(31)32)10-18(34-12)29-17-9-5-3-7-14(17)20-21-15(11-27-24(21)30)19-13-6-2-4-8-16(13)28-22(19)23(20)29/h2-9,12,18,28,33H,10-11H2,1H3,(H,27,30)(H,31,32)/t12-,18?,26-/m0/s1 [H][C@@]1(C)OC([H])(C[C@@]1(O)C([O-])=O)n1c2ccccc2c2c3C(O)=[NH+]Cc3c3c4ccccc4[nH]c3c12 seed:cpd23130 QWJLBEPYDDXTGB-JXNZKRHSSA-N MNXM9818 leukoaminochrome C8H9NO2 0 151.1626 InChI=1S/C8H9NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9-11H,1-2H2 Oc1cc2CCNc2cc1O chebi:74683 VGSVNUGKHOVSPK-UHFFFAOYSA-N MNXM9820 2-epi-5-epi-valiolone C7H12O6 0 192.1666 InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5-,6+,7-/m1/s1 OC[C@]1(O)CC(=O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:84187 JCZFNXYQGNLHDQ-MVIOUDGNSA-N MNXM9821 2-Ethyl-5-methyl-3,3-diphenyl-1-pyrroline C19H22N 1 264.3841 InChI=1S/C19H21N/c1-3-18-19(14-15(2)20-18,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,3,14H2,1-2H3/p+1 CCC1=[NH+]C(C)CC1(c1ccccc1)c1ccccc1 chebi:80646 UPZKJIHNKKJIKX-UHFFFAOYSA-O MNXM9822 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine C20H24N 1 278.4107 InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/p+1/b19-4+ C\C=C1\[NH+](C)C(C)CC1(c1ccccc1)c1ccccc1 chebi:80645 AJRJPORIQGYFMT-RMOCHZDMSA-O MNXM9823 4-(hydroxymethyl)-2-furancarboxaldehyde phosphate C6H5O6P -2 204.0752 InChI=1S/C6H7O6P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1-3H,4H2,(H2,8,9,10)/p-2 [H]C(=O)c1cc(COP([O-])([O-])=O)co1 chebi:83407 XUMMAWMKFFMZAH-UHFFFAOYSA-L MNXM9824 2-all-trans-heptaprenylphenol C41H62O 0 570.9304 InChI=1S/C41H62O/c1-33(2)17-11-18-34(3)19-12-20-35(4)21-13-22-36(5)23-14-24-37(6)25-15-26-38(7)27-16-28-39(8)31-32-40-29-9-10-30-41(40)42/h9-10,17,19,21,23,25,27,29-31,42H,11-16,18,20,22,24,26,28,32H2,1-8H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-31+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O chebi:84509 CEOQUICSVHNIPJ-CUHBLUQCSA-N MNXM9825 2-heptyl-3-hydroxy-4-quinolone C16H21O2N 0 NA seed:cpd17085 MNXM9826 2-heptyl-4-quinolone C16H21ON 0 NA seed:cpd17078 MNXM9827 2-heptyl-4(1H)-quinolone C16H21NO 0 243.344 InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18) CCCCCCCc1cc(=O)c2ccccc2[nH]1 chebi:62219 UYRHHBXYXSYGHA-UHFFFAOYSA-N MNXM9828 2-hydroxy carboxylate C2H2O3R -1 OC([*])C([O-])=O chebi:58896 MNXM9829 (2E)-2-hydroxypenta-2,4-dienoate C5H5O3 -1 113.0919 InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3+ [H]\C(C=C)=C(/O)C([O-])=O chebi:60886 VHTQQDXPNUTMNB-ONEGZZNKSA-M MNXM9830 2-hydroxy-3-(2-methylidenecyclopropyl)butanedioic acid C8H8O5 -2 184.1472 InChI=1S/C8H10O5/c1-3-2-4(3)5(7(10)11)6(9)8(12)13/h4-6,9H,1-2H2,(H,10,11)(H,12,13)/p-2 OC(C(C1CC1=C)C([O-])=O)C([O-])=O chebi:133310 HEWAJTLQEJUAGF-UHFFFAOYSA-L MNXM9831 (2Z,4Z)-2-hydroxy-5-carboxymuconate-6-semialdehyde C7H4O6 -2 184.1042 InChI=1S/C7H6O6/c8-3-4(6(10)11)1-2-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b4-1-,5-2- [H]C(=O)C(=C\C=C(/O)C([O-])=O)\C([O-])=O metacyc:CPD-14966 DVJHQNQHIBZHEF-LOQMQEDUSA-L MNXM9833 2-hydroxy-5-nitro-6-oxohepta-2,4-dienoate C7H6NO6 -1 201 InChI=1S/C7H7NO6/c1-4(9)5(8(13)14)2-3-6(10)7(11)12/h2-3,10H,1H3,(H,11,12)/b5-2+,6-3+/CRV:8.5 NA seed:cpd25577 NA MNXM9835 2-hydroxy-dATP C10H12N5O13P3 -4 503.1515 InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4/t4-,5+,6+/m0/s1 Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 chebi:77897 UOACBPRDWRDEHJ-KVQBGUIXSA-J MNXM9837 2-Hydroxy-vitamin K C31H48O3 0 468.711 InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-28-29(32)26-18-7-8-19-27(26)30(33)31(28,6)34/h7-8,18-20,22-24,28,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,28?,31?/m1/s1 [H]\C(CC1([H])C(=O)c2ccccc2C(=O)C1(C)O)=C(\C)CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C chebi:28844 IGFQNNFYQDCUDR-HXAIZWIWSA-N MNXM9838 2-hydroxyacetophenone C8H8O2 0 136.1479 InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2 OCC(=O)c1ccccc1 chebi:28341 ZWVHTXAYIKBMEE-UHFFFAOYSA-N MNXM9839 2-hydroxydodecanoyl-[acyl-carrier protein] C12H23O2X 0 NA seed:cpd17046 MNXM9840 2-Hydroxyfelbamate C11H14N2O5 0 254.2393 InChI=1S/C11H14N2O5/c12-9(14)17-6-11(16,7-18-10(13)15)8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H2,12,14)(H2,13,15) NC(=O)OCC(O)(COC(N)=O)c1ccccc1 chebi:80583 VTXNIAJKDLEHGX-UHFFFAOYSA-N MNXM9842 2-hydroxyhexano-6-lactone C6H10O3 0 130.1418 InChI=1S/C6H10O3/c7-5-3-1-2-4-9-6(5)8/h5,7H,1-4H2 OC1CCCCOC1=O chebi:31046 HUFRMAUWIZDZIJ-UHFFFAOYSA-N MNXM9843 1-phenazinecarboxylic acid, 2-hydroxy C13H7N2O3 -1 239.2068 InChI=1S/C13H8N2O3/c16-10-6-5-9-12(11(10)13(17)18)15-8-4-2-1-3-7(8)14-9/h1-6,15H,(H,17,18)/p-1 [O-]C(=O)c1c2[nH]c3ccccc3nc2ccc1=O seed:cpd25728 GVQIFYBFFGQRGS-UHFFFAOYSA-M MNXM9844 2-hydroxypurine C5H3N4O -1 135.1041 InChI=1S/C5H3N4O/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H-,6,7,8,9,10)/q-1 Oc1ncc2ncnc2[n-]1 seed:cpd25534 VNRSSWPDQWTXDT-UHFFFAOYSA-N MNXM9845 2-iminopropanoate C3H5NO2 0 87.0773 InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6) CC(=[NH2+])C([O-])=O chebi:44400 DUAWRLXHCUAWMK-UHFFFAOYSA-N MNXM9847 3-deoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate C9H15O9 -1 267.2105 InChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/p-1/t3-,4+,5+,6+,7+,9-/m0/s1 [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:90988 CLRLHXKNIYJWAW-YOQZMRDMSA-M MNXM9848 3-deoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate 9-phosphate C9H14O12P -3 345.1757 InChI=1S/C9H17O12P/c10-3-1-9(16,8(14)15)21-7(5(3)12)6(13)4(11)2-20-22(17,18)19/h3-7,10-13,16H,1-2H2,(H,14,15)(H2,17,18,19)/p-3/t3-,4+,5+,6+,7+,9-/m0/s1 [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)COP([O-])([O-])=O chebi:90987 KIZXPTJSEKWTPW-YOQZMRDMSA-K MNXM9849 Kdn C9H15O9 -1 NA bigg:kdn NA MNXM9850 Kdnp C9H14O12P -3 NA bigg:kdnp NA MNXM9851 2-methoxy-17beta-estradiol 3-glucosiduronic acid C25H33O9 -1 477.5247 InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/p-1/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3cc(OC)c(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)cc3CC[C@@]21[H] chebi:36491 LLCPFVIBUZJITJ-GVEMAFOVSA-M MNXM9852 2-methoxy-6-all-trans-heptaprenyl-1,4-benzoquinol C42H64O3 0 616.9558 InChI=1S/C42H64O3/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43)31-41(45-9)42(39)44/h16,18,20,22,24,26,28,30-31,43-44H,10-15,17,19,21,23,25,27,29H2,1-9H3/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+ COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O chebi:84528 WEGXYVFDOLUULO-TUUMQRACSA-N MNXM9853 2-methoxy-6-all-trans-nonaprenyl-1,4-benzoquinol C52H80O3 0 753.1898 InChI=1S/C52H80O3/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53)39-51(55-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O chebi:84529 SKAOREKNLOKWTC-JSGWLJPKSA-N MNXM9854 2-methoxy-17beta-estradiol 3-sulfate C19H25O6S -1 381.464 InChI=1S/C19H26O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,20H,3-8H2,1-2H3,(H,21,22,23)/p-1/t12-,13+,15-,18-,19-/m0/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3cc(OC)c(OS([O-])(=O)=O)cc3CC[C@@]21[H] chebi:1188 HKVMUVAMCRTTDB-SSTWWWIQSA-M MNXM9855 2-methoxyestrone 3-glucosiduronic acid C25H31O9 -1 475.5088 InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/p-1/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3cc(OC)c(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)cc3CC[C@@]21[H] chebi:37450 NZTHZDNDYACBSX-FJNWEKAQSA-M MNXM9857 [5-(aminomethyl)-3-furyl]methyl phosphate C6H9NO5P -1 206.1137 InChI=1S/C6H10NO5P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1,3H,2,4,7H2,(H2,8,9,10)/p-1 [NH3+]Cc1cc(COP([O-])([O-])=O)co1 chebi:83431 UAFNGMRXHNAKEN-UHFFFAOYSA-M MNXM9859 2-methylbutanoate C5H9O2 -1 101.1243 InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1 CCC(C)C([O-])=O chebi:48946 WLAMNBDJUVNPJU-UHFFFAOYSA-M MNXM9860 2-methylbutyryl-ACP C16H29N2O8PRS -1 NA seed:cpd11495 MNXM9863 2-n-Propyl-3-pentenoic acid C8H13O2 -1 141.1882 InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/p-1/b5-3- CCCC(\C=C/C)C([O-])=O chebi:80640 WTMAHJABDOHPDJ-HYXAFXHYSA-M MNXM9864 2-naphthyl beta-D-glucoside C16H18O6 0 306.3105 InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13-,14+,15-,16-/m1/s1 OC[C@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:90258 MWHKPYATGMFFPI-IBEHDNSVSA-N MNXM9865 2-naphthylamine C10H9N 0 143.1852 InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 Nc1ccc2ccccc2c1 chebi:27878 JBIJLHTVPXGSAM-UHFFFAOYSA-N MNXM9868 2-nitropropane C3H7NO2 0 89.0932 InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3 CC(C)[N+]([O-])=O chebi:16037 FGLBSLMDCBOPQK-UHFFFAOYSA-N MNXM9869 2-methyl-1,5-dinitro-3-nitrosobenzene C7H5N3O5 0 211.1317 InChI=1S/C7H5N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3H,1H3 Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)N=O metacyc:CPD-10451 CVKROUKPCDJVNY-UHFFFAOYSA-N MNXM9870 2-nonaprenyl-3-methyl-6-methoxy-1,4-benzoquinone C53H80O3 0 765.2005 InChI=1S/C53H80O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)C=C(OC)C1=O)=C(\C)CCC=C(C)C seed:cpd16764 XLPIHYMHOSPCOZ-IQSNHBBHSA-N MNXM9872 2-nonaprenyl-6-methoxy-1,4-benzoquinone C52H78O3 0 751.1739 InChI=1S/C52H78O3/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53)39-51(55-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=O)C=C(OC)C1=O)=C(\C)CCC=C(C)C seed:cpd16766 DSQJYJRTAYOLRM-JSGWLJPKSA-N MNXM9873 2-nonaprenyl-6-methoxyphenol 0 NA seed:cpd16767 MNXM9877 2-(2-methylidenecyclopropyl)-3-oxobutanedioic acid C8H6O5 -2 182.1313 InChI=1S/C8H8O5/c1-3-2-4(3)5(7(10)11)6(9)8(12)13/h4-5H,1-2H2,(H,10,11)(H,12,13)/p-2 [O-]C(=O)C(C1CC1=C)C(=O)C([O-])=O seed:cpd25810 CZHVVOQJNLDEEU-UHFFFAOYSA-L MNXM9878 1-hydroxy-2-oxo-3-sulfopropane C3H5O5S -1 153.134 InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h4H,1-2H2,(H,6,7,8)/p-1 OCC(=O)CS([O-])(=O)=O metacyc:CPD-12694 MZULZEBLIRPPES-UHFFFAOYSA-M MNXM9879 xi-3-Hydroxy-2-oxobutanoic acid C4H5O4 -1 117.0806 InChI=1S/C4H6O4/c1-2(5)3(6)4(7)8/h2,5H,1H3,(H,7,8)/p-1 CC(O)C(=O)C([O-])=O lipidmaps:LMFA01050528 QWZIITCYKKSZGN-UHFFFAOYSA-M MNXM9881 (3Z)-4-hydroxy-2-oxohexenoate C6H7O4 -1 143.1179 InChI=1S/C6H8O4/c1-2-4(7)3-5(8)6(9)10/h3,7H,2H2,1H3,(H,9,10)/p-1/b4-3- CC\C(O)=C\C(=O)C([O-])=O metacyc:CPD-9166 LFUDJPSVPQJXKT-ARJAWSKDSA-M MNXM9882 2-Oxo-4-phosphonobutanoate C4H5O6P -2 180.0538 InChI=1S/C4H7O6P/c5-3(4(6)7)1-2-11(8,9)10/h1-2H2,(H,6,7)(H2,8,9,10)/p-2 OP([O-])(=O)CCC(=O)C([O-])=O chebi:81397 JDJXYEAWFIGKSA-UHFFFAOYSA-L MNXM9883 2-oxo-5-chloro-4-pentenoate C5H4ClO3 -1 147.537 InChI=1S/C5H5ClO3/c6-3-1-2-4(7)5(8)9/h1-2H,3H2,(H,8,9)/p-1/b2-1- [H]\C(CCl)=C(/[H])C(=O)C([O-])=O seed:cpd22883 SPEALOOYOUHCOT-UPHRSURJSA-M MNXM9887 2-oxopenta-3,4-dienoic acid C5H3O3 -1 111.0761 InChI=1S/C5H4O3/c1-2-3-4(6)5(7)8/h3H,1H2,(H,7,8)/p-1 [O-]C(=O)C(=O)C=C=C chebi:133363 BHAKTUBFIPSXEW-UHFFFAOYSA-M MNXM9888 2'-phospho-nucleotide 5'-phosphate residue C5H6O9P2R3 -3 [O-]P([O-])(=O)O[C@H]1[C@H]([*])O[C@H](COP([O-])(-*)=O)[C@H]1O-* chebi:85027 MNXM9889 2-phosphono-formylglycerate C4H4O8P -3 211.0452 InChI=1S/C4H7O8P/c5-1-2(3(6)7)12-13(10,11)4(8)9/h2,5H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3 OCC(OP([O-])(=O)C([O-])=O)C([O-])=O seed:cpd23073 PZKDRLLCIDQYJT-UHFFFAOYSA-K MNXM9894 2-Propyl-2,4-pentadienoic acid C8H11O2 -1 139.1723 InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5H,1,4,6H2,2H3,(H,9,10)/p-1/b7-5+ CCC\C(=C/C=C)C([O-])=O chebi:80642 UUILWXIBBZVJDU-FNORWQNLSA-M MNXM9895 2-Propylglutaric acid C8H12O4 -2 172.1796 InChI=1S/C8H14O4/c1-2-3-6(8(11)12)4-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2 CCCC(CCC([O-])=O)C([O-])=O chebi:80644 IFNXFIJXYVEYLF-UHFFFAOYSA-L MNXM9896 2-Propylsuccinic acid C7H10O4 -2 158.153 InChI=1S/C7H12O4/c1-2-3-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2 CCCC(CC([O-])=O)C([O-])=O chebi:80643 QLTZBYGZXPKHLF-UHFFFAOYSA-L MNXM9897 2-pyrazoline C3H6N2 0 70.0931 InChI=1S/C3H6N2/c1-2-4-5-3-1/h2,5H,1,3H2 C1CC=NN1 seed:cpd21908 MCGBIXXDQFWVDW-UHFFFAOYSA-N MNXM9898 (2E,5Z)-tetradecadienoyl-CoA C35H54N7O17P3S -4 969.828 InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b12-11-,15-14+/t24-,28-,29-,30+,34-/m1/s1 CCCCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:87701 JVEFYXPCQBMMAA-ZMLWRGBOSA-J MNXM9899 20,26-dihydroxyecdysone C27H44O8 0 496.6335 InChI=1S/C27H44O8/c1-23(33,14-28)8-7-22(32)26(4,34)21-6-10-27(35)16-11-18(29)17-12-19(30)20(31)13-24(17,2)15(16)5-9-25(21,27)3/h11,15,17,19-22,28,30-35H,5-10,12-14H2,1-4H3/t15-,17-,19+,20-,21-,22+,23?,24+,25+,26+,27+/m0/s1 [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](O)CCC(C)(O)CO chebi:19793 RRCGNPRHZQPOOT-FFBSXHGNSA-N MNXM9900 20-O-Methyl-19-chloroproansamitocin C26H34ClNO6 0 492.004 InChI=1S/C26H34ClNO6/c1-15-7-6-8-23(33-4)22(31)13-20(29)16(2)10-17(3)21(30)14-25(32)28-19-11-18(9-15)12-24(34-5)26(19)27/h6-8,10-12,16,20-21,23,29-30H,9,13-14H2,1-5H3,(H,28,32)/b8-6+,15-7+,17-10+/t16-,20-,21-,23+/m0/s1 [H]/C1=C([H])\[C@@]([H])(OC)C(=O)C[C@]([H])(O)[C@@]([H])(C)\C([H])=C(C)\[C@@]([H])(O)CC([O-])=[NH+]c2cc(C\C(C)=C\1/[H])cc(OC)c2Cl seed:cpd21368 FDXIJEQRVYBNHT-NMOHGNPQSA-N MNXM9903 21S-rRNA-Pseudouridine-2819 NA seed:cpd21921 MNXM9904 21S-rRNA-uridine-2819 NA seed:cpd21923 MNXM9905 22-hydroxy-3-oxochol-4-en-24-oyl-CoA C45H66N7O19P3S -4 1134.03 InChI=1S/C45H70N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-32,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,27-,28+,29-,30-,31?,32+,36+,37+,38-,42+,44-,45+/m0/s1 [H]C(O)(CC(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C seed:cpd24004 PWKWOPLMMQRHSP-FILDTDSGSA-J MNXM9906 23S-rRNA-adenine-2503 NA seed:cpd21949 MNXM9907 23S-rRNA-pseudouridine2457 NA seed:cpd21962 MNXM9908 23S-rRNA-pseudouridine2604 NA seed:cpd21963 MNXM9909 23S-rRNA-pseudouridine2605 NA seed:cpd21964 MNXM9910 23S-rRNA-pseudouridine746 NA seed:cpd21965 MNXM9911 23S-rRNA-uridine2457 NA seed:cpd21971 MNXM9912 23S-rRNA-uridine2604 NA seed:cpd21972 MNXM9913 23S-rRNA-uridine2605 NA seed:cpd21973 MNXM9914 23S-rRNA-uridine746 NA seed:cpd21974 MNXM9915 cycloartanol C30H52O 0 428.7333 InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29?,30?/m1/s1 [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])C5(CC35CC[C@]12C)CC[C@H](O)C4(C)C)[C@H](C)CCCC(C)C metacyc:CPD-4181 YABASAWVVRQMEU-COENLIPYSA-N MNXM9916 24-epi-25-hydroxyvitamin D2 / 24-epi-25-hydroxyergocalciferol C28H44O2 0 412.6478 InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21-,24+,25-,26+,28-/m1/s1 [H][C@@](C)(\C=C\[C@@H](C)C(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C lipidmaps:LMST03010031 KJKIIUAXZGLUND-QVKZFZTCSA-N MNXM9918 24-epicathasterone C28H48O3 0 432.6789 InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18-,19-,20?,21?,22?,23?,24+,25-,27+,28+/m0/s1 [H][C@](C)(C[C@]([H])(O)[C@@]([H])(C)C1([H])CCC2([H])C3([H])CC(=O)[C@@]4([H])C[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C)C(C)C seed:cpd23100 JSVPGVHCEQDJCZ-ZMAPEROMSA-N MNXM9919 24-hydroxy-3-oxocholest-4-en-26-oyl-CoA C48H72N7O19P3S -4 1176.109 InChI=1S/C48H76N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-35,38-40,44,57,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t26-,27?,30+,31-,32+,33+,34?,35-,38-,39-,40+,44-,47+,48-/m1/s1 [H][C@@](C)(CCC([H])(O)C([H])(C)C(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C seed:cpd24000 LPAPCIXIEIQRQA-OQRFGCRRSA-J MNXM9920 Xol24oh C27H46O2 0 NA bigg:xol24oh NA MNXM9921 26-hydroxybrassinolide C28H48O7 0 496.6765 InChI=1S/C28H48O7/c1-14(12-29)15(2)24(32)25(33)16(3)18-6-7-19-17-13-35-26(34)21-10-22(30)23(31)11-28(21,5)20(17)8-9-27(18,19)4/h14-25,29-33H,6-13H2,1-5H3/t14?,15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)CO chebi:133461 WPKOZIBAIWHRJZ-AKUSXIJMSA-N MNXM9922 26-hydroxycastasterone C28H48O6 0 480.6771 InChI=1S/C28H48O6/c1-14(13-29)15(2)25(33)26(34)16(3)18-6-7-19-17-10-22(30)21-11-23(31)24(32)12-28(21,5)20(17)8-9-27(18,19)4/h14-21,23-26,29,31-34H,6-13H2,1-5H3/t14?,15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)CO chebi:133216 GIHKVCBPOTYEGP-ZHTUDUEMSA-N MNXM9923 26-Hydroxyecdysone C27H44O7 0 480.6341 InChI=1S/C27H44O7/c1-15(20(29)7-8-24(2,33)14-28)16-6-10-27(34)18-11-21(30)19-12-22(31)23(32)13-25(19,3)17(18)5-9-26(16,27)4/h11,15-17,19-20,22-23,28-29,31-34H,5-10,12-14H2,1-4H3/t15-,16+,17-,19-,20+,22+,23-,24?,25+,26+,27+/m0/s1 [H][C@]12CC[C@]3(C)[C@H](CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@H](C)[C@H](O)CCC(C)(O)CO chebi:80534 CHEZKCVMQIAGLX-PBUSDRRUSA-N MNXM9924 28S-rRNA-Fragments NA seed:cpd21987 MNXM9927 2H-Dibenz[b,f]azepin-2-one C14H9NO 0 207.2274 InChI=1S/C14H9NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9H O=c1ccc2nc3ccccc3ccc2c1 chebi:80600 CVKDTTCYQAJIAC-UHFFFAOYSA-N MNXM9928 3 beta-hydroxy-7,12-diketocholanate C24H35O5 -1 403.5322 InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15?,16-,17+,18+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])CC([H])(O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C seed:cpd23989 MAFJMPFLJJCSTB-LQAULRPMSA-M MNXM9929 3' ends of DNA double strand break NA NA NA reactome:75155 NA MNXM9930 3''-Adenylylspectinomycin C24H37N7O13P 1 662.5629 InChI=1S/C24H36N7O13P/c1-8-4-10(32)24(36)23(40-8)42-19-17(43-24)11(26-2)15(34)12(27-3)18(19)44-45(37,38)39-5-9-14(33)16(35)22(41-9)31-7-30-13-20(25)28-6-29-21(13)31/h6-9,11-12,14-19,22-23,26-27,33-36H,4-5H2,1-3H3,(H,37,38)(H2,25,28,29)/p+1/t8-,9-,11+,12-,14-,15-,16-,17-,18+,19+,22-,23+,24+/m1/s1 [H][C@]1(COP([O-])(=O)O[C@@]2([H])[C@]([H])([NH2+]C)[C@]([H])(O)[C@]([H])([NH2+]C)[C@@]3([H])O[C@@]4(O)C(=O)C[C@@]([H])(C)O[C@@]4([H])O[C@]23[H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])O seed:cpd02250 YWELMMKQVLJFMW-QEYXCPIGSA-O MNXM9931 3',5'-cyclic dAMP C10H11N5O5P -1 312.1992 InChI=1S/C10H12N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7H,1-2H2,(H,16,17)(H2,11,12,13)/p-1/t5-,6+,7+/m0/s1 Nc1ncnc2n(cnc12)[C@H]1C[C@@H]2OP([O-])(=O)OC[C@H]2O1 chebi:28074 MKMZAENVDZADSW-RRKCRQDMSA-M MNXM9932 3',5'-cyclic IMP C10H10N4O7P -1 329.1833 InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/p-1/t4-,6-,7-,10-/m1/s1 O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c1nc[nH]c2=O chebi:134197 DMJWGQPYNRPLGA-KQYNXXCUSA-M MNXM9934 3',5'-T2AM C14H14I2NO2 1 482.0749 InChI=1S/C14H13I2NO2/c15-12-7-11(8-13(16)14(12)18)19-10-3-1-9(2-4-10)5-6-17/h1-4,7-8,18H,5-6,17H2/p+1 [NH3+]CCc1ccc(Oc2cc(I)c(O)c(I)c2)cc1 seed:cpd23703 JNKNXEJLUBMMOQ-UHFFFAOYSA-O MNXM9935 3',5'-diiodo-L-thyronine C15H13I2NO4 0 525.077 InChI=1S/C15H13I2NO4/c16-11-6-10(7-12(17)14(11)19)22-9-3-1-8(2-4-9)5-13(18)15(20)21/h1-4,6-7,13,19H,5,18H2,(H,20,21)/t13-/m0/s1 [H][C@]([NH3+])(Cc1ccc(Oc2cc(I)c(O)c(I)c2)cc1)C([O-])=O seed:cpd23693 LROTZSUGDZPWDN-ZDUSSCGKSA-N MNXM9936 3'-amino-3'-deoxy adenosine C10H15N6O3 1 267.264 InChI=1S/C10H14N6O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/p+1/t4-,5?,7-,10?/m1/s1 [H][C@]1(CO)OC([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)C1([H])[NH3+] seed:cpd22560 ILDPUOKUEKVHIL-HOGMLXFGSA-O MNXM9937 3'-amino-3'-deoxy ATP C10H14N6O12P3 -3 503.1741 InChI=1S/C10H17N6O12P3/c11-5-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)/p-3/t4-,5?,7-,10?/m1/s1 [H][C@]1(COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)OC([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)C1([H])[NH3+] seed:cpd22559 FVGNJWDZZCJDML-HOGMLXFGSA-K MNXM9938 3'-hydroxyflavonoid C15HO3R9 0 Oc1c([*])c([*])c([*])c(c1[*])-c1oc2c([*])c([*])c([*])c([*])c2c(=O)c1[*] chebi:27741 MNXM9939 3'-O-demethyl-4'-N-demethyl-staurosporine C26H24N4O3 2 440.4927 InChI=1S/C26H22N4O3/c1-26-24(31)15(27)10-18(33-26)29-16-8-4-2-6-12(16)20-21-14(11-28-25(21)32)19-13-7-3-5-9-17(13)30(26)23(19)22(20)29/h2-9,15,18,24,31H,10-11,27H2,1H3,(H,28,32)/p+2/t15-,18-,24-,26+/m1/s1 [H][C@@]1([NH3+])C[C@@]2([H])O[C@](C)(n3c4ccccc4c4c5C[NH+]=C(O)c5c5c6ccccc6n2c5c34)[C@]1([H])O seed:cpd23137 ZTXLQQYIZJOJCW-MCNPSASJSA-P MNXM9940 3,22-dioxo-26,27-bisnor-chol-4-en-24-oyl-CoA C45H64N7O19P3S -4 1132.014 InChI=1S/C45H68N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-30,32,36-38,42,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,27-,28+,29-,30-,32+,36+,37+,38-,42+,44-,45+/m0/s1 [H][C@@](C)(C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:86014 MUOUYOUSQGFFIP-GDRSPGQTSA-J MNXM9941 3,24-dioxo-cholest-4-en-26-oate C27H39O4 -1 427.5967 InChI=1S/C27H40O4/c1-16(5-10-24(29)17(2)25(30)31)21-8-9-22-20-7-6-18-15-19(28)11-13-26(18,3)23(20)12-14-27(21,22)4/h15-17,20-23H,5-14H2,1-4H3,(H,30,31)/p-1/t16-,17+,20+,21-,22+,23+,26+,27-/m1/s1 [H][C@@](C)(CCC(=O)[C@]([H])(C)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C seed:cpd24052 IMPAUPKKYVCXJW-RYAOGEKOSA-M MNXM9942 3,3',5,5'-tetrabromobisphenol A C15H10Br4O2 -2 541.856 InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3/p-2 CC(C)(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1 chebi:33217 VEORPZCZECFIRK-UHFFFAOYSA-L MNXM9943 3,3',5,5'-tetraiodothyronamine C14H12I4NO2 1 733.8679 InChI=1S/C14H11I4NO2/c15-9-5-8(6-10(16)13(9)20)21-14-11(17)3-7(1-2-19)4-12(14)18/h3-6,20H,1-2,19H2/p+1 [NH3+]CCc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 seed:cpd23706 NMRKJTPVKAFIII-UHFFFAOYSA-O MNXM9944 3,4,3',4'-tetradehydro-beta,beta-carotene C40H52 0 532.8409 InChI=1S/C40H52/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-28H,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C=CCC1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C=CCC1(C)C seed:cpd24926 BKZTVLROJALEDI-JLTXGRSLSA-N MNXM9945 3,4,3',4'-Tetrahydrospirilloxanthin C42H64O2 0 600.9564 InChI=1S/C42H64O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-18,21-30H,19-20,31-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+ COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)OC chebi:80154 LCTIOHZQWXQPIB-VYCPWLLESA-N MNXM9947 3,4-dichloro-6-methylcatechol C7H6Cl2O2 0 193.027 InChI=1S/C7H6Cl2O2/c1-3-2-4(8)5(9)7(11)6(3)10/h2,10-11H,1H3 Cc1cc(Cl)c(Cl)c(O)c1O seed:cpd22842 VKCSWICBDWFLLJ-UHFFFAOYSA-N MNXM9948 3,4-dichlorobenzoate-cis-4,5-diol C7H5Cl2O4 -1 224.019 InChI=1S/C7H6Cl2O4/c8-4-1-3(6(11)12)2-5(10)7(4,9)13/h1-2,5,10,13H,(H,11,12)/p-1/t5-,7+/m0/s1 [H][C@]1(O)C=C(C=C(Cl)[C@]1(O)Cl)C([O-])=O seed:cpd22898 PJTLPFXCDNXXNB-CAHLUQPWSA-M MNXM9949 3,4-dichlorocatechol C6H4Cl2O2 0 179.001 InChI=1S/C6H4Cl2O2/c7-3-1-2-4(9)6(10)5(3)8/h1-2,9-10H Oc1ccc(Cl)c(Cl)c1O chebi:90882 HFSXRRTUWAPWSJ-UHFFFAOYSA-N MNXM9950 3,4-dichloro-6-methyl-cis-1,2-dihydro-1,2-dihydroxycyclohexa-3,5-diene C7H8Cl2O2 0 195.043 InChI=1S/C7H8Cl2O2/c1-3-2-4(8)5(9)7(11)6(3)10/h2,6-7,10-11H,1H3/t6-,7+/m1/s1 [H][C@@]1(O)C(C)=CC(Cl)=C(Cl)[C@]1([H])O seed:cpd22841 HAEZWMIMFXBBFL-RQJHMYQMSA-N MNXM9951 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene C16H21BrN3O7S -1 479.323 InChI=1S/C16H22BrN3O7S/c17-8-1-3-12(11(21)5-8)28-7-10(15(25)19-6-14(23)24)20-13(22)4-2-9(18)16(26)27/h1,3,5,9-12,21H,2,4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-1/t9-,10-,11?,12?/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSC1C=CC(Br)=CC1O)C(=O)NCC([O-])=O)C([O-])=O chebi:34324 WIPMNDWTVDZAHE-JYBOHDQNSA-M MNXM9952 3,4-dihydroxy-5-all-trans-heptaprenylbenzoate C42H61O4 -1 629.9319 InChI=1S/C42H62O4/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-38-29-39(42(45)46)30-40(43)41(38)44/h15,17,19,21,23,25,27,29-30,43-44H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,45,46)/p-1/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O chebi:84450 LIEYLSGXGOXYTD-CTBYCIIYSA-M MNXM9953 3,4-dihydroxy-5-all-trans-octaprenylbenzoate C47H69O4 -1 698.0489 InChI=1S/C47H70O4/c1-35(2)17-10-18-36(3)19-11-20-37(4)21-12-22-38(5)23-13-24-39(6)25-14-26-40(7)27-15-28-41(8)29-16-30-42(9)31-32-43-33-44(47(50)51)34-45(48)46(43)49/h17,19,21,23,25,27,29,31,33-34,48-49H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,50,51)/p-1/b36-19+,37-21+,38-23+,39-25+,40-27+,41-29+,42-31+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O chebi:84452 ZTGCMYPRIIAXFD-LHSBZCSKSA-M MNXM9955 3,4-dihydroxybenzoate-adenylate C17H17N5O10P -1 482.3187 InChI=1S/C17H18N5O10P/c18-14-11-15(20-5-19-14)22(6-21-11)16-13(26)12(25)10(31-16)4-30-33(28,29)32-17(27)7-1-2-8(23)9(24)3-7/h1-3,5-6,10,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/p-1/t10-,12-,13-,16-/m1/s1 [H][C@]1(COP([O-])(=O)OC(=O)c2ccc(O)c(O)c2)O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])O seed:cpd22964 YDVDHHNNOYDHLY-XNIJJKJLSA-M MNXM9956 3,4-dihydroxyphenyl-beta-hydroxypropionyl-coa C30H41N7O20P3S -3 944 NA seed:cpd16655 MNXM9957 3,4-dihydroxyphenylpropionyl-coa C30H41N7O19P3S -3 928 NA seed:cpd16659 MNXM9958 3,4-Dihydroxystyrene C8H8O2 0 136.1479 InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2 Oc1ccc(C=C)cc1O chebi:1390 FBTSUTGMWBDAAC-UHFFFAOYSA-N MNXM9959 3,5,7,9,11,13,15,17,19-nonaoxoicosanoate C20H22O11 0 438.3821 InChI=1S/C20H22O11/c1-11(21)2-12(22)3-13(23)4-14(24)5-15(25)6-16(26)7-17(27)8-18(28)9-19(29)10-20(30)31/h2-10H2,1H3,(H,30,31) CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)=O seed:cpd23657 IIQCJOQENFQELS-UHFFFAOYSA-N MNXM9961 3,5-dihydroxy-6,7-didehydro-12'-apo-beta-caroten-12'-al C27H36O3 0 408.5729 InChI=1S/C27H36O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-25-26(4,5)19-24(29)20-27(25,6)30/h7-16,18,24,29-30H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,21-11+,22-12+,23-14+ [H]\C(C=O)=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)C=C=C1C(C)(C)CC(O)CC1(C)O seed:cpd24749 DTXLMVIHOKFQAR-KJJRRPHQSA-N MNXM9962 (S)-3,5-dihydroxyphenylglycine C8H9NO4 0 183.1614 InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1 [NH3+][C@H](C([O-])=O)c1cc(O)cc(O)c1 chebi:75204 HOOWCUZPEFNHDT-ZETCQYMHSA-N MNXM9963 3,5-Dihydroxyanisole C7H8O3 0 140.1366 InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3 COc1cc(O)cc(O)c1 seed:cpd25711 HDVRLUFGYQYLFJ-UHFFFAOYSA-N MNXM9964 3,5-T2AM C14H14I2NO2 1 482.0749 InChI=1S/C14H13I2NO2/c15-12-7-9(5-6-17)8-13(16)14(12)19-11-3-1-10(18)2-4-11/h1-4,7-8,18H,5-6,17H2/p+1 [NH3+]CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1 seed:cpd23702 VRTFFYRVOATSBT-UHFFFAOYSA-O MNXM9965 3,5-Dimethoxyphenol C8H10O3 0 154.1632 InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3 COc1cc(O)cc(OC)c1 chebi:88715 XQDNFAMOIPNVES-UHFFFAOYSA-N MNXM9966 (3E,5Z)-tetradecadienoyl-CoA C35H54N7O17P3S -4 969.828 InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-14,22-24,28-30,34,45-46H,4-10,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b12-11-,14-13+/t24-,28-,29-,30+,34-/m1/s1 CCCCCCCC\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:71586 QADUDNMSWUFMGZ-ROGIYNEGSA-J MNXM9968 3,6-dichloro-4-methylcatechol C7H6Cl2O2 0 193.027 InChI=1S/C7H6Cl2O2/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3 Cc1cc(Cl)c(O)c(O)c1Cl seed:cpd22850 CHQNQSPYETYIHI-UHFFFAOYSA-N MNXM9969 3,6-Dihydropyridine C5H8N 1 82.1232 InChI=1S/C5H7N/c1-2-4-6-5-3-1/h1-2,5H,3-4H2/p+1 C1C=CC[NH+]=C1 chebi:80807 LPHWCAUEPAUFHZ-UHFFFAOYSA-O MNXM9971 chrysosplenol C C18H16O8 0 360.3148 InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3 COc1cc(ccc1O)-c1oc2cc(OC)c(O)c(O)c2c(=O)c1OC chebi:3690 QQBSPLCHDUCBNM-UHFFFAOYSA-N MNXM9972 3-(2-Carboxyvinyl)naphthalene-2-carboxylic acid C14H8O4 -2 240.212 InChI=1S/C14H10O4/c15-13(16)6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(17)18/h1-8H,(H,15,16)(H,17,18)/p-2/b6-5+ [O-]C(=O)\C=C\c1cc2ccccc2cc1C([O-])=O chebi:80380 BWVRZRDHGKPOON-AATRIKPKSA-L MNXM9973 3-(2-formyl-6-hydroxy-4-methylphenyl)-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate C19H11O7 -1 351.287 InChI=1S/C19H12O7/c1-8-5-9(7-20)13(12(22)6-8)15-16(19(25)26)18(24)14-10(17(15)23)3-2-4-11(14)21/h2-7,21-22H,1H3,(H,25,26)/p-1 Cc1cc(O)c(C2=C(C([O-])=O)C(=O)c3c(O)cccc3C2=O)c(C=O)c1 seed:cpd23659 HOPILBBXJLVQDY-UHFFFAOYSA-M MNXM9975 3-(all-trans-decaprenyl)benzene-1,2-diol C56H86O2 0 791.2808 InChI=1S/C56H86O2/c1-44(2)22-12-23-45(3)24-13-25-46(4)26-14-27-47(5)28-15-29-48(6)30-16-31-49(7)32-17-33-50(8)34-18-35-51(9)36-19-37-52(10)38-20-39-53(11)42-43-54-40-21-41-55(57)56(54)58/h21-22,24,26,28,30,32,34,36,38,40-42,57-58H,12-20,23,25,27,29,31,33,35,37,39,43H2,1-11H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-42+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O chebi:84518 CAUJTFNFOAMXRT-XRBHBMLSSA-N MNXM9976 3-(all-trans-heptaprenyl)benzene-1,2-diol C41H62O2 0 586.9298 InChI=1S/C41H62O2/c1-32(2)16-9-17-33(3)18-10-19-34(4)20-11-21-35(5)22-12-23-36(6)24-13-25-37(7)26-14-27-38(8)30-31-39-28-15-29-40(42)41(39)43/h15-16,18,20,22,24,26,28-30,42-43H,9-14,17,19,21,23,25,27,31H2,1-8H3/b33-18+,34-20+,35-22+,36-24+,37-26+,38-30+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O chebi:84516 OOYKEXOZUBWOSX-NFDZFSPWSA-N MNXM9977 3-(all-trans-nonaprenyl)benzene-1,2-diol C51H78O2 0 723.1638 InChI=1S/C51H78O2/c1-40(2)20-11-21-41(3)22-12-23-42(4)24-13-25-43(5)26-14-27-44(6)28-15-29-45(7)30-16-31-46(8)32-17-33-47(9)34-18-35-48(10)38-39-49-36-19-37-50(52)51(49)53/h19-20,22,24,26,28,30,32,34,36-38,52-53H,11-18,21,23,25,27,29,31,33,35,39H2,1-10H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-38+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O chebi:84517 PKYZMVIVZPJXFM-XBVQZQHUSA-N MNXM9978 3-(cyclohexa-1,3-dien-1-yl)-2-oxopropanoate C9H9O3 -1 165.1665 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,4H,3,5-6H2,(H,11,12)/p-1 [O-]C(=O)C(=O)CC1=CC=CCC1 seed:cpd23531 YFTRWHCSHCKDRJ-UHFFFAOYSA-M MNXM9979 3-3-HAAs NA seed:cpd21992 MNXM9980 3-[(1S)-cyclohex-3-en-1-yl)]-2-oxopropanoate C9H11O3 -1 167.1824 InChI=1S/C9H12O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h2,4,7H,1,3,5-6H2,(H,11,12)/p-1/t7-/m1/s1 [H][C@]1(CC(=O)C([O-])=O)CCCC=C1 seed:cpd23532 USBNKSOGWINKLJ-SSDOTTSWSA-M MNXM9981 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-hydroxypropanoyl-CoA C34H50N7O20P3S -4 1001.784 InChI=1S/C34H54N7O20P3S/c1-33(2,28(48)31(49)37-9-7-22(45)36-10-11-65-23(46)12-19(43)24-17-4-5-21(44)34(17,3)8-6-18(24)42)14-58-64(55,56)61-63(53,54)57-13-20-27(60-62(50,51)52)26(47)32(59-20)41-16-40-25-29(35)38-15-39-30(25)41/h15-20,24,26-28,32,42-43,47-48H,4-14H2,1-3H3,(H,36,45)(H,37,49)(H,53,54)(H,55,56)(H2,35,38,39)(H2,50,51,52)/p-4/t17-,18+,19?,20+,24-,26+,27+,28-,32+,34-/m0/s1 [H]C(O)(CC(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)[C@@]1([H])[C@]2([H])CCC(=O)[C@@]2(C)CC[C@@]1([H])O seed:cpd24030 GXYIOJONRQGUCV-SWBALSFASA-J MNXM9982 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-oxopropanoyl-CoA C34H48N7O20P3S -4 999.768 InChI=1S/C34H52N7O20P3S/c1-33(2,28(48)31(49)37-9-7-22(45)36-10-11-65-23(46)12-19(43)24-17-4-5-21(44)34(17,3)8-6-18(24)42)14-58-64(55,56)61-63(53,54)57-13-20-27(60-62(50,51)52)26(47)32(59-20)41-16-40-25-29(35)38-15-39-30(25)41/h15-18,20,24,26-28,32,42,47-48H,4-14H2,1-3H3,(H,36,45)(H,37,49)(H,53,54)(H,55,56)(H2,35,38,39)(H2,50,51,52)/p-4/t17-,18+,20+,24-,26+,27+,28-,32+,34-/m0/s1 [H][C@](O)(C([O-])=[NH+]CCC([O-])=[NH+]CCSC(=O)CC(=O)[C@@]1([H])[C@]2([H])CCC(=O)[C@@]2(C)CC[C@@]1([H])O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O seed:cpd24031 OGAHROYMEOBORV-XONGILKKSA-J MNXM9983 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA C34H48N7O19P3S -4 983.769 InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/t18-,19-,21+,26+,27+,28-,32+,34-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)[C@H]2CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:78357 IWNWMTZIJPUDPV-MDQHZGBLSA-J MNXM9984 3-[4-amino-3-hydroxybutyl]-hydroxy-carbamoyl-propanoate C8H16N2O5 0 220.223 InChI=1S/C8H16N2O5/c9-5-6(11)3-4-10(15)7(12)1-2-8(13)14/h6,11,15H,1-5,9H2,(H,13,14)/t6-/m0/s1 [H][C@@](O)(C[NH3+])CCN(O)C(=O)CCC([O-])=O seed:cpd23170 URHGTJHSHKLWGZ-LURJTMIESA-N MNXM9986 3-aminopropane-1,2-diol C3H10NO2 1 92.1165 InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2/p+1/t3-/m0/s1 [NH3+]C[C@H](O)CO chebi:1456 KQIGMPWTAHJUMN-VKHMYHEASA-O MNXM9987 3-aminoisobutyric acid C4H9NO2 0 103.1198 InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) CC(C[NH3+])C([O-])=O chebi:27389 QCHPKSFMDHPSNR-UHFFFAOYSA-N MNXM9988 3-aminopropanaldehyde C3H7ON 0 NA seed:cpd17049 MNXM9989 Peptide 2-[3-carboxy-3-(dimethylammonio)propyl]-L-histidine C13H19N5O4R2 0 C[NH+](C)[C@@H](CCc1nc(C[C@H](NC([*])=O)C(=O)N[*])c[nH]1)C([O-])=O chebi:80681 MNXM9990 3-Chloro-2-hydroxymuconic semialdehyde C6H4ClO4 -1 175.547 InChI=1S/C6H5ClO4/c7-4(2-1-3-8)5(9)6(10)11/h1-3,9H,(H,10,11)/p-1/b2-1-,5-4- O\C(C([O-])=O)=C(/Cl)\C=C/C=O chebi:80409 JLQFJRRWDWBGRV-OIFXTYEKSA-M MNXM9991 3-chloro-3,5-cyclohexadiene-l,2-diol-1-carboxylate C7H6ClO4 -1 189.574 InChI=1S/C7H7ClO4/c8-4-2-1-3-7(12,5(4)9)6(10)11/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1 [H][C@]1(O)C(Cl)=CC=C[C@]1(O)C([O-])=O seed:cpd22737 IZIIPKDSDITVCR-CAHLUQPWSA-M MNXM9992 3-chloro-5-methylcatechol C7H7ClO2 0 158.582 InChI=1S/C7H7ClO2/c1-4-2-5(8)7(10)6(9)3-4/h2-3,9-10H,1H3 Cc1cc(O)c(O)c(Cl)c1 seed:cpd22757 SVNSFVRPGDZCMV-UHFFFAOYSA-N MNXM9993 1-carboxy-3-chloro-3,4-dihydroxycyclohexa-1,5-diene C7H6ClO4 -1 189.574 InChI=1S/C7H7ClO4/c8-7(12)3-4(6(10)11)1-2-5(7)9/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1 [H][C@]1(O)C=CC(=C[C@]1(O)Cl)C([O-])=O seed:cpd22894 XEMKTGYOKZODKM-CAHLUQPWSA-M MNXM9994 1-carboxy-3-chloro-4,5-dihydroxycyclohexa-2,6-diene C7H6ClO4 -1 189.574 InChI=1S/C7H7ClO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,5-6,9-10H,(H,11,12)/p-1/t5-,6+/m0/s1 [H][C@]1(O)C=C(C=C(Cl)[C@@]1([H])O)C([O-])=O seed:cpd22893 GNYUNLRRAAQENB-NTSWFWBYSA-M MNXM9995 1-chloro-3-methylbenzene C7H7Cl 0 126.583 InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3 Cc1cccc(Cl)c1 seed:cpd22761 OSOUNOBYRMOXQQ-UHFFFAOYSA-N MNXM9997 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate C24H37O5 -1 405.5481 InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O chebi:87736 OEKUSRBIIZNLHZ-DJDNIQJZSA-M MNXM9999 3-demethylubiquinol-7 C43H66O4 0 646.9817 InChI=1S/C43H66O4/c1-31(2)17-11-18-32(3)19-12-20-33(4)21-13-22-34(5)23-14-24-35(6)25-15-26-36(7)27-16-28-37(8)29-30-39-38(9)40(44)42(46)43(47-10)41(39)45/h17,19,21,23,25,27,29,44-46H,11-16,18,20,22,24,26,28,30H2,1-10H3/b32-19+,33-21+,34-23+,35-25+,36-27+,37-29+ COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O chebi:84431 OHBHBMXNJCUMCR-DKCCAHEHSA-N MNXM10002 3-deoxycapsidiol C15H24O 0 220.3505 InChI=1S/C15H24O/c1-10(2)12-6-7-13-14(16)8-5-11(3)15(13,4)9-12/h7,11-12,14,16H,1,5-6,8-9H2,2-4H3/t11-,12-,14-,15-/m1/s1 C[C@@H]1CC[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C chebi:72642 NJWPLFBOSCSZFA-QHSBEEBCSA-N MNXM10004 3-dimethylselenopropionaldehyde C5H11OSe 1 166 InChI=1S/C5H11OSe/c1-7(2)5-3-4-6/h4H,3,5H2,1-2H3/q+1/CRV:7+1 NA seed:cpd24010 NA MNXM10006 3-Epiecdysone C27H44O6 0 464.6347 InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22-,23-,25+,26+,27+/m0/s1 [H][C@]12CC[C@]3(C)[C@H](CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@H](O)[C@@H](O)C[C@]21C)[C@H](C)[C@H](O)CCC(C)(C)O chebi:80531 UPEZCKBFRMILAV-LVRQXCCVSA-N MNXM10007 3-Hydroxy-2-methyl-butyryl-CoA C26H41N7O18P3S -3 864 NA seed:cpd16897 MNXM10008 3-hydroxy-2-indolone-3-acetyl-aspartic acid C14H12N2O7 -2 320.2554 InChI=1S/C14H14N2O7/c17-10(15-9(12(20)21)5-11(18)19)6-14(23)7-3-1-2-4-8(7)16-13(14)22/h1-4,9,23H,5-6H2,(H,15,17)(H,16,22)(H,18,19)(H,20,21)/p-2 OC1(CC([O-])=[NH+]C(CC([O-])=O)C([O-])=O)C([O-])=[NH+]c2ccccc12 seed:cpd22014 QMZGZQXNSUNJEY-UHFFFAOYSA-L MNXM10009 2-hydroxy-2-(2-methylidenecyclopropyl)butanedioic acid C8H8O5 -2 184.1472 InChI=1S/C8H10O5/c1-4-2-5(4)8(13,7(11)12)3-6(9)10/h5,13H,1-3H2,(H,9,10)(H,11,12)/p-2 OC(CC([O-])=O)(C1CC1=C)C([O-])=O seed:cpd25808 HVURSLAWIDCRKB-UHFFFAOYSA-L MNXM10010 3-hydroxy-3-methyloxindole C9H9NO2 0 163.1733 InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11) CC1(O)C(=O)Nc2ccccc12 chebi:28254 XCHBYBKNFIOSBB-UHFFFAOYSA-N MNXM10011 3-hydroxy-3-phenylpropionic acid C9H9O3 -1 165.1665 InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1 OC(CC([O-])=O)c1ccccc1 chebi:19929 AYOLELPCNDVZKZ-UHFFFAOYSA-M MNXM10015 3-hydroxy-C24-CoA 0 NA seed:cpd16774 MNXM10016 3-hydroxy-C26-CoA 0 NA seed:cpd16775 MNXM10017 3-hydroxy-cis-D7-tetraecenoyl-ACPs NA seed:cpd22061 MNXM10018 3-hydroxy-cis-D9-hexaecenoyl-ACPs NA seed:cpd22062 MNXM10019 (R)-3-Hydroxyoctanoyl-[acyl-carrier protein] C19H35N2O9PRS -1 NA seed:cpd11483 MNXM10021 3-hydroxybutanoyl-acp 0 NA seed:cpd16853 MNXM10022 3-hydroxybutyric acid C4H7O3 -1 103.0971 InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 CC(O)CC([O-])=O chebi:20067 WHBMMWSBFZVSSR-UHFFFAOYSA-M MNXM10025 3-hydroxydecanoyl-acp 0 NA seed:cpd16855 MNXM10026 3-hydroxydecanoyl-CoA C31H50N7O18P3S -4 933.753 InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19?,20-,24-,25-,26+,30-/m1/s1 CCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:86041 HIVSMYZAMUNFKZ-OUDFDEKCSA-J MNXM10027 3-hydroxydodecanoyl-acp 0 NA seed:cpd16854 MNXM10029 3-hydroxyhexanoyl-acp 0 NA seed:cpd16856 MNXM10030 3-hydroxyhexanoyl-CoA 0 NA seed:cpd16777 MNXM10031 3-hydroxylauroyl-CoA 0 NA seed:cpd16778 MNXM10032 3-hydroxymethylceph-3-em-4-carboxylate chebi:47879 MNXM10033 3-hydroxyoctanoyl-acp 0 NA seed:cpd16857 MNXM10035 3-Hydroxyoctodecanoyl-ACP C29H55N2O9PRS -1 NA seed:cpd11571 MNXM10036 3-hydroxypalmitoyl-acp 0 NA seed:cpd16858 MNXM10037 3-hydroxypentanoyl-coa NA seed:cpd16641 MNXM10038 3-hydroxypimeloyl-ACP-methyl-esters NA seed:cpd22065 MNXM10039 3-hydroxypregnan-20-one C21H34O2 0 318.4935 InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14?,15?,16-,17+,18-,19-,20-,21+/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CC(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O chebi:50168 AURFZBICLPNKBZ-SRJHXTLLSA-N MNXM10040 3-hydroxytetradecanoyl-acp 0 NA seed:cpd16859 MNXM10041 3-Isopropenylpimelyl-CoA C31H45N7O19P3S -5 944.714 InChI=1S/C31H50N7O19P3S/c1-17(2)18(12-21(40)41)6-5-7-22(42)61-11-10-33-20(39)8-9-34-29(45)26(44)31(3,4)14-54-60(51,52)57-59(49,50)53-13-19-25(56-58(46,47)48)24(43)30(55-19)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,18-19,24-26,30,43-44H,1,5-14H2,2-4H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t18?,19-,24-,25-,26+,30-/m1/s1 [H]C(CCCC(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)(CC([O-])=O)C(C)=C seed:cpd08733 AAKIIQMDPGWYFD-IHEBCORQSA-I MNXM10043 3-keto-butanoyl-CoA 0 NA seed:cpd16780 MNXM10045 3-keto-C22-CoA 0 NA seed:cpd16785 MNXM10046 3-keto-C24-CoA 0 NA seed:cpd16786 MNXM10047 3-keto-C26-CoA 0 NA seed:cpd16787 MNXM10048 3-keto-decanoyl-CoA 0 NA seed:cpd16788 MNXM10049 3-keto-dodecanoyl-CoA 0 NA seed:cpd16789 MNXM10050 3-keto-octanoyl-CoA 0 NA seed:cpd16790 MNXM10051 3-Ketoglutaryl-ACP-methyl-ester NA seed:cpd22027 MNXM10052 3-Ketopimeloyl-ACP-methyl-esters NA seed:cpd22028 MNXM10053 Mercplaccys C6H10O5S2N -1 NA bigg:mercplaccys NA MNXM10054 3-mercaptopropanoic acid C3H5O2S -1 105.136 InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/p-1 [O-]C(=O)CCS chebi:44111 DKIDEFUBRARXTE-UHFFFAOYSA-M MNXM10055 3-methoxy 5 hydroxytoluene C8H10O2 0 138.1638 InChI=1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3 COc1cc(C)cc(O)c1 seed:cpd25714 NOTCZLKDULMKBR-UHFFFAOYSA-N MNXM10057 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate C43H63O4 -1 643.9585 InChI=1S/C43H64O4/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43(45)46)31-41(47-9)42(39)44/h16,18,20,22,24,26,28,30-31,44H,10-15,17,19,21,23,25,27,29H2,1-9H3,(H,45,46)/p-1/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+ COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O chebi:84454 KYBJQEICWVEWIL-TUUMQRACSA-M MNXM10058 3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate C48H71O4 -1 712.0755 InChI=1S/C48H72O4/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48(50)51)35-46(52-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3,(H,50,51)/p-1/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O chebi:84456 DZWHYPVPTJPQQX-MYCGWMCTSA-M MNXM10059 3-methoxyanthranilate C8H8NO3 -1 166.1546 InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1 COc1cccc(C([O-])=O)c1N chebi:20109 SXOPCLUOUFQBJV-UHFFFAOYSA-M MNXM10060 3-methoxyapigenin C16H11O6 -1 299.2555 InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3/p-1 COc1c(oc2cc([O-])cc(O)c2c1=O)-c1ccc(O)cc1 chebi:1579 VJJZJBUCDWKPLC-UHFFFAOYSA-M MNXM10061 3-methyl-4-nitrocatechol C7H7NO4 0 169 InChI=1S/C7H7NO4/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3,9-10H,1H3/CRV:8.5 NA seed:cpd25576 NA MNXM10062 3-methyl-5-hydroxy-6-(3-carboxy-3-oxopropenyl)-1H-2-pyridon C10H8NO5 -1 222.1748 InChI=1S/C10H9NO5/c1-5-4-8(13)6(11-9(5)14)2-3-7(12)10(15)16/h2-4,13H,1H3,(H,11,14)(H,15,16)/p-1/b3-2- [H]\C(=C(/[H])c1nc(O)c(C)cc1O)C(=O)C([O-])=O seed:cpd25860 KZKAPBFJJOTREP-IHWYPQMZSA-M MNXM10063 2-Amino-3-methylbenzoate C8H8NO2 -1 150.1552 InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1 Cc1cccc(C([O-])=O)c1N chebi:80574 WNAJXPYVTFYEST-UHFFFAOYSA-M MNXM10064 3-methylmalate C5H6O5 -2 146.0992 InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2 CC(C(O)C([O-])=O)C([O-])=O chebi:87810 NPYQJIHHTGFBLN-UHFFFAOYSA-L MNXM10065 3-(methylthio)propanoyl-CoA C25H38N7O17P3S2 -4 865.659 InChI=1S/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1 CSCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:82815 SIEFLYWJLBNLAM-CITAKDKDSA-J MNXM10066 3-Methylpyrrole-2,4-dicarboxylic acid C7H5NO4 -2 167.12 InChI=1S/C7H7NO4/c1-3-4(6(9)10)2-8-5(3)7(11)12/h2,8H,1H3,(H,9,10)(H,11,12)/p-2 Cc1c(c[nH]c1C([O-])=O)C([O-])=O chebi:31119 DVIKMLHVAWYDMS-UHFFFAOYSA-L MNXM10067 3-Methylthiopropyl-desulfoglucosinolate C11H21NO6S2 0 327.418 InChI=1S/C11H21NO6S2/c1-19-4-2-3-7(12-17)20-11-10(16)9(15)8(14)6(5-13)18-11/h6,8-11,13-17H,2-5H2,1H3/b12-7-/t6-,8-,9+,10-,11+/m1/s1 CSCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\O chebi:80985 OYTRJEKRRFSKHF-IIPHORNXSA-N MNXM10069 3,4-dihydroxy-5-all-trans-nonaprenylbenzoate C52H77O4 -1 766.1659 InChI=1S/C52H78O4/c1-39(2)19-11-20-40(3)21-12-22-41(4)23-13-24-42(5)25-14-26-43(6)27-15-28-44(7)29-16-30-45(8)31-17-32-46(9)33-18-34-47(10)35-36-48-37-49(52(55)56)38-50(53)51(48)54/h19,21,23,25,27,29,31,33,35,37-38,53-54H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,55,56)/p-1/b40-21+,41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O chebi:62789 FMSCZYMOUYOENK-OPSRSWOASA-M MNXM10070 3-methoxy-4-hydroxy-5-all-trans-nonaprenylbenzoate C53H79O4 -1 780.1925 InChI=1S/C53H80O4/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53(55)56)39-51(57-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3,(H,55,56)/p-1/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O chebi:62791 FDPPBYXDOXRDHA-JSGWLJPKSA-M MNXM10072 3-O-digalloyl-1,2,4,6-tetra-O-beta-D-galloylglucose C48H35O30 -1 1091.774 InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-44(68)16-5-24(53)35(62)25(54)6-16)40(76-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15)41(77-45(69)17-7-26(55)36(63)27(56)8-17)48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18/h1-12,32,39-41,48-65H,13H2/p-1/t32-,39-,40+,41-,48+/m1/s1 [H][C@]1(COC(=O)c2cc(O)c(O)c(O)c2)O[C@@]([H])(OC(=O)c2cc(O)c(O)c(O)c2)[C@]([H])(OC(=O)c2cc(O)c(O)c(O)c2)[C@@]([H])(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@]1([H])OC(=O)c1cc(O)c(O)c(O)c1 seed:cpd25509 ZYDLAYCPLOHXHH-YHNAUUMRSA-M MNXM10073 3-O-methyldopa zwitterion C10H13NO4 0 211.2145 InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1 COc1cc(C[C@H]([NH3+])C([O-])=O)ccc1O chebi:133668 PFDUUKDQEHURQC-ZETCQYMHSA-N MNXM10074 3-oxo-23,24-bisnor-chol-1,4-dien-22-oyl-CoA C43H60N7O18P3S -4 1087.961 InChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h10,13,18,21-23,26-30,33-35,39,53-54H,6-9,11-12,14-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 [H][C@@](C)(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C chebi:83793 NNUYEQLFHWCXPC-ZKTJOKCMSA-J MNXM10075 3-oxo-23,24-bisnor-chol-4,17-dien-22-oyl-CoA C43H60N7O18P3S -4 1087.961 InChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-22,26,28-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b27-23-/t26-,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 [H][C@@]12CCC(=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])([O-])=O)n3cnc4c(N)ncnc34)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:86020 UCGYLLKGKGOQIG-ZDAGCFGESA-J MNXM10076 17-hydroxy-3-oxo-23,24-bisnor-chol-4-en-22-oyl-CoA C43H62N7O19P3S -4 1105.976 InChI=1S/C43H66N7O19P3S/c1-23(43(57)14-10-28-26-7-6-24-18-25(51)8-12-41(24,4)27(26)9-13-42(28,43)5)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t23-,26-,27+,28+,29-,32-,33-,34+,38-,41+,42+,43?/m1/s1 [H][C@@](C)(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:86028 UDFHRLPTSACVPG-NSEVOGSXSA-J MNXM10077 3-oxo-24-(isopropanoyl)-cholest-4,24-dien-26-oyl-CoA C51H75N7O20P3S -5 1231.165 InChI=1S/C51H80N7O20P3S/c1-27(34-12-13-35-33-11-9-30-22-31(59)14-17-50(30,6)36(33)15-18-51(34,35)7)8-10-32(28(2)47(64)65)29(3)48(66)82-21-20-53-38(60)16-19-54-45(63)42(62)49(4,5)24-75-81(72,73)78-80(70,71)74-23-37-41(77-79(67,68)69)40(61)46(76-37)58-26-57-39-43(52)55-25-56-44(39)58/h22,25-28,33-37,40-42,46,48,61-62,66H,8-21,23-24H2,1-7H3,(H,53,60)(H,54,63)(H,64,65)(H,70,71)(H,72,73)(H2,52,55,56)(H2,67,68,69)/p-5/b32-29+/t27-,28?,33+,34-,35+,36+,37-,40-,41-,42+,46-,48?,50+,51-/m1/s1 [H][C@@](C)(CC\C(=C(\C)C([H])(O)SCC[NH+]=C([O-])CC[NH+]=C([O-])[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)C([H])(C)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C seed:cpd24050 JZKDMSLGEDHUBG-ZPYVZNHFSA-I MNXM10078 3-oxo-24-ethyl-26-al-cholest-4-ene C29H46O2 0 426.6743 InChI=1S/C29H46O2/c1-6-21(20(3)18-30)8-7-19(2)25-11-12-26-24-10-9-22-17-23(31)13-15-28(22,4)27(24)14-16-29(25,26)5/h17-21,24-27H,6-16H2,1-5H3/t19-,20?,21-,24+,25-,26+,27+,28+,29-/m1/s1 [H][C@@](C)(CC[C@@]([H])(CC)C([H])(C)C=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C seed:cpd24049 XHNGAOGTEZRMPZ-XXIXIULKSA-N MNXM10079 3-oxo-24-ethyl-26-hydroxy-cholest-4-ene C29H48O2 0 428.6902 InChI=1S/C29H48O2/c1-6-21(20(3)18-30)8-7-19(2)25-11-12-26-24-10-9-22-17-23(31)13-15-28(22,4)27(24)14-16-29(25,26)5/h17,19-21,24-27,30H,6-16,18H2,1-5H3/t19-,20?,21-,24+,25-,26+,27+,28+,29-/m1/s1 [H]C(C)(CO)[C@]([H])(CC)CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C seed:cpd24047 DZCPQGCMXCDBKV-XXIXIULKSA-N MNXM10080 3-oxo-24-ethyl-cholest-4,24-dien-26-oyl-CoA C50H76N7O18P3S -4 1188.163 InChI=1S/C50H80N7O18P3S/c1-8-30(10-9-28(2)34-13-14-35-33-12-11-31-23-32(58)15-18-49(31,6)36(33)16-19-50(34,35)7)29(3)47(63)79-22-21-52-38(59)17-20-53-45(62)42(61)48(4,5)25-72-78(69,70)75-77(67,68)71-24-37-41(74-76(64,65)66)40(60)46(73-37)57-27-56-39-43(51)54-26-55-44(39)57/h23,26-28,33-37,40-42,46-47,60-61,63H,8-22,24-25H2,1-7H3,(H,52,59)(H,53,62)(H,67,68)(H,69,70)(H2,51,54,55)(H2,64,65,66)/p-4/b30-29-/t28-,33+,34-,35+,36+,37-,40-,41-,42+,46-,47?,49+,50-/m1/s1 [H][C@@](C)(CC\C(CC)=C(\C)C([H])(O)SCC[NH+]=C([O-])CC[NH+]=C([O-])[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C seed:cpd24048 PTJMONZEUWNOPJ-WOVFJFBUSA-J MNXM10081 3-oxo-24-ethyl-cholest-4-en-26-oate C29H45O3 -1 441.6663 InChI=1S/C29H46O3/c1-6-20(19(3)27(31)32)8-7-18(2)24-11-12-25-23-10-9-21-17-22(30)13-15-28(21,4)26(23)14-16-29(24,25)5/h17-20,23-26H,6-16H2,1-5H3,(H,31,32)/p-1/t18-,19?,20-,23+,24-,25+,26+,28+,29-/m1/s1 [H][C@@](C)(CC[C@@]([H])(CC)C([H])(C)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C seed:cpd24054 UAGBGBGSEJZUGT-QOBXYLSWSA-M MNXM10082 3-oxo-24-ethyl-cholest-4-en-26-oyl-CoA C50H78N7O18P3S -4 1190.179 InChI=1S/C50H82N7O18P3S/c1-8-30(10-9-28(2)34-13-14-35-33-12-11-31-23-32(58)15-18-49(31,6)36(33)16-19-50(34,35)7)29(3)47(63)79-22-21-52-38(59)17-20-53-45(62)42(61)48(4,5)25-72-78(69,70)75-77(67,68)71-24-37-41(74-76(64,65)66)40(60)46(73-37)57-27-56-39-43(51)54-26-55-44(39)57/h23,26-30,33-37,40-42,46-47,60-61,63H,8-22,24-25H2,1-7H3,(H,52,59)(H,53,62)(H,67,68)(H,69,70)(H2,51,54,55)(H2,64,65,66)/p-4/t28-,29?,30?,33+,34-,35+,36+,37-,40-,41-,42+,46-,47?,49+,50-/m1/s1 [H][C@@](C)(CCC([H])(CC)C([H])(C)C([H])(O)SCC[NH+]=C([O-])CC[NH+]=C([O-])[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C seed:cpd24053 WPZHCRGXGDZBRK-OICGIJLJSA-J MNXM10085 3-oxo-5alpha- steroid chebi:13601 MNXM10086 3-Oxo-5beta-steroid C19H30O 0 274.4409 InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15?,16?,17?,18?,19?/m1/s1 [H][C@]12CCC3C4CCCC4(C)CCC3C1(C)CCC(=O)C2 chebi:1624 VMNRNUNYBVFVQI-OCUVBNDUSA-N MNXM10087 3-oxo-arachidoyl-ACPs NA seed:cpd22072 MNXM10088 3-oxo-C78-alpha-mycolate-pks13 NA seed:cpd22066 MNXM10089 3-oxo-C85-cis-methoxy-mycolate-pks13 NA seed:cpd22067 MNXM10090 3-oxo-C86-cis-keto-mycolate-pks13 NA seed:cpd22068 MNXM10091 3-oxo-C86-trans-methoxy-mycolate-pks13 NA seed:cpd22069 MNXM10092 3-oxo-C87-trans-keto-mycolate-pks13 NA seed:cpd22070 MNXM10093 3-oxo-cerotoyl-ACPs NA seed:cpd22074 MNXM10094 3-oxo-choloyl-CoA C45H68N7O20P3S -4 1152.045 InChI=1S/C45H72N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-24,26-31,34,36-38,42,54-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23?,24-,26+,27-,28-,29+,30+,31-,34-,36+,37+,38-,42+,44-,45+/m0/s1 [H]C(C)(CCC(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C seed:cpd22039 DABYNUYNLLSQQV-KAUGXPJNSA-J MNXM10095 3-oxo-cis-D7-tetradecenoyl-ACPs NA seed:cpd22075 MNXM10096 3-oxo-cis-D9-hexadecenoyl-ACPs NA seed:cpd22076 MNXM10097 3-oxo-cis-vaccenoyl-ACPs C18H31O2SR NA seed:cpd22077 MNXM10099 3-oxo-deoxycholyl-CoA C45H68N7O19P3S -4 1136.045 InChI=1S/C45H72N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-32,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24?,25?,27-,28+,29-,30-,31+,32-,36+,37+,38-,42+,44-,45+/m0/s1 [H]C(C)(CCC(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C seed:cpd22043 DUXMITADCRRTKI-UXJLWSJHSA-J MNXM10100 3-oxo-lignoceroyl-ACPs NA seed:cpd22079 MNXM10101 3-oxo-petroselinoyl-ACPs NA seed:cpd22081 MNXM10102 3-Oxostearoyl-[acp] C18H33O2SR 0 CCCCCCCCCCCCCCCC(=O)CC(=O)S[*] chebi:80386 MNXM10103 3-oxo-delta4,6-cholyl-CoA C45H64N7O19P3S -4 1132.014 InChI=1S/C45H68N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h7-8,18,22-24,27-32,36-38,42,54,57-58H,6,9-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24?,27-,28+,29-,30-,31+,32-,36+,37+,38-,42+,44-,45+/m0/s1 [H]C(C)(CCC(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C seed:cpd22042 XXRCPHNWDYEHBJ-IYOJCMCKSA-J MNXM10104 3-oxo-delta4-deoxycholyl-CoA C45H66N7O19P3S -4 1134.03 InChI=1S/C45H70N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-32,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24?,27-,28+,29-,30-,31+,32-,36+,37+,38-,42+,44-,45+/m0/s1 [H]C(C)(CCC(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C seed:cpd22041 YHNAADKYQGFQKO-IYOJCMCKSA-J MNXM10108 3-oxo-26,27-bisnor-chol-4,22-dien-24-oyl-CoA C45H64N7O18P3S -4 1116.014 InChI=1S/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6,11,20,23-25,28-32,36-38,42,56-57H,7-10,12-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b11-6+/t25?,28-,29+,30-,31-,32+,36+,37+,38-,42+,44-,45+/m0/s1 [H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:86413 KECDKXTVBMMQTC-VCZWKNGWSA-J MNXM10109 3-oxo-26,27-bisnor-chol-4-en-24-oyl-CoA C45H66N7O18P3S -4 1118.03 InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h20,23-25,28-32,36-38,42,56-57H,6-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 [H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:86412 VVQGMUPGBRZRFY-ABDXREKHSA-J MNXM10110 (25S)-3-oxocholest-4-en-26-al C27H42O2 0 398.6212 InChI=1S/C27H42O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16-19,22-25H,5-15H2,1-4H3/t18-,19+,22-,23+,24-,25-,26-,27+/m0/s1 [H]C(=O)[C@@H](C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:83863 BGGFPZPRXRJKGG-NYJSJAOLSA-N MNXM10113 cis-enol-3-oxomelilotoyl-CoA C30H40N7O19P3S -4 927.663 InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-5-3-4-6-17(16)38)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,19,21,23-25,29,38,41-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4 CC(C)(COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C([O-])=[NH+]CCC([O-])=[NH+]CCSC(O)CC(=O)c1ccccc1O seed:cpd23247 YNTFGDNOCMJFAF-UHFFFAOYSA-J MNXM10116 3-Oxooctodecanoyl-ACP C29H53N2O9PRS -1 NA seed:cpd11570 MNXM10118 3-oxopentanoyl-coa NA seed:cpd16642 MNXM10120 3-Oxovalproic acid C8H13O3 -1 157.1876 InChI=1S/C8H14O3/c1-3-5-6(8(10)11)7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)/p-1 CCCC(C([O-])=O)C(=O)CC chebi:80638 PPYHXKUZTSZTQU-UHFFFAOYSA-M MNXM10121 3-Phenylpropionaldoxim C9H11NO 0 149.1897 InChI=1S/C9H11NO/c11-10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8,11H,4,7H2/b10-8+ [H]\C(CCc1ccccc1)=N/O seed:cpd17426 WSTRHGOVAOUOJW-CSKARUKUSA-N MNXM10122 3-phospho-D-erythronic acid C4H6O8P -3 213.061 InChI=1S/C4H9O8P/c5-1-2(3(6)4(7)8)12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3-/m1/s1 OC[C@@H](OP([O-])([O-])=O)[C@@H](O)C([O-])=O chebi:1656 CMVHVKHUWLAUNF-PWNYCUMCSA-K MNXM10123 1,2,3,6-tetradehydro-propylproline C7H9NO2 0 139.1519 InChI=1S/C7H9NO2/c1-2-5-3-6(7(9)10)8-4-5/h2-3,6,8H,1,4H2,(H,9,10) [O-]C(=O)C1[NH2+]CC(C=C)=C1 seed:cpd24086 NWTNTOJHVFLUPZ-UHFFFAOYSA-N MNXM10124 3-selenino-L-alanine C3H6NO4Se -1 199.04 InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m0/s1 [NH3+][C@@H](C[Se]([O-])=O)C([O-])=O chebi:28454 CNQFMZMZJWKKEH-REOHCLBHSA-M MNXM10126 3-deacetyl-3-vinylbacteriochlorophyllide a C35H34MgN4O5 -2 614.974 InChI=1S/C35H37N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,16-17,20-21H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/t16-,17+,20-,21+;/m1./s1 CC[C@@H]1[C@@H](C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2 chebi:83373 VYWCXAUPVNMURO-GOPMSDTHSA-K MNXM10128 a 3-vinylbacteriochlorophyllide d C31H25MgN4O3R2 -1 C[C@H]1[C@H](CCC([O-])=O)C2=C3CC(=O)c4c([*])c5C=C6C(C[*])=C(C)C7=[N+]6[Mg--]6(n5c34)n3c(=CC1=[N+]26)c(C)c(C=C)c3=C7 chebi:90968 MNXM10129 3A-Deolivosylpremithramycin B C47H61O21 -1 961.9752 InChI=1S/C47H62O21/c1-16-26(65-29-12-25(49)37(51)18(3)61-29)11-23-9-22-10-24-42(60-8)41(55)33(17(2)48)44(57)47(24,45(58)35(22)40(54)34(23)36(16)50)68-31-14-28(39(53)20(5)63-31)66-30-13-27(38(52)19(4)62-30)67-32-15-46(7,59)43(56)21(6)64-32/h9,11,18-21,24-25,27-32,37-39,42-43,49-56,59H,10,12-15H2,1-8H3/p-1/t18-,19-,20-,21-,24+,25-,27-,28-,29+,30+,31+,32+,37-,38+,39-,42+,43-,46+,47-/m1/s1 [H][C@@]12Cc3cc4cc(O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c(O)c3C(=O)[C@]1(O[C@H]1C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O1)C(=O)C(C(C)=O)=C([O-])[C@H]2OC chebi:81905 UAMBJRMXUKZHCK-PRUFDSPOSA-M MNXM10135 4hdebrisoquine C10H14N3O 1 NA bigg:4hdebrisoquine NA MNXM10136 4mtolbutamide C12H18N2O4S 0 NA bigg:4mtolbutamide NA MNXM10137 4'-hydroxy-rot-2'-enonate C23H24O7 0 412.4325 InChI=1S/C23H24O7/c1-12(10-24)4-5-13-16(25)7-6-14-22(26)21-15-8-18(27-2)19(28-3)9-17(15)29-11-20(21)30-23(13)14/h4,6-9,20-21,24-25H,5,10-11H2,1-3H3/b12-4+/t20-,21+/m1/s1 [H]\C(Cc1c(O)ccc2C(=O)[C@@]3([H])c4cc(OC)c(OC)cc4OC[C@@]3([H])Oc12)=C(\C)CO seed:cpd25724 STQIAJVGXVCTSD-OIZWPPBTSA-N MNXM10138 4'-hydroxyflavanone C15H12O3 0 240.254 InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2 Oc1ccc(cc1)C1CC(=O)c2ccccc2O1 chebi:34361 ZLHVIYHWWQYJID-UHFFFAOYSA-N MNXM10139 a 4'-methoxyisoflavone C16H3O3R9 0 COc1c([*])c([*])c(c([*])c1[*])-c1c([*])oc2c([*])c([*])c([*])c([*])c2c1=O chebi:133959 MNXM10140 4,4'-diapolycopenedioate C30H34O4 -2 458.5897 InChI=1S/C30H36O4/c1-23(15-9-17-25(3)19-11-21-27(5)29(31)32)13-7-8-14-24(2)16-10-18-26(4)20-12-22-28(6)30(33)34/h7-22H,1-6H3,(H,31,32)(H,33,34)/p-2/b8-7+,15-9+,16-10+,19-11+,20-12+,23-13+,24-14+,25-17+,26-18+,27-21+,28-22+ C\C(\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C([O-])=O chebi:79063 YMOJEHLMENKTSQ-GVCQAPIFSA-L MNXM10141 4,4'-Dichlorobenzophenone C13H8Cl2O 0 251.108 InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H Clc1ccc(cc1)C(=O)c1ccc(Cl)cc1 chebi:27519 OKISUZLXOYGIFP-UHFFFAOYSA-N MNXM10142 4,4'-Dihydroxybenzophenone C13H9O3 -1 213.2093 InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H/p-1 Oc1ccc(cc1)C(=O)c1ccc([O-])cc1 chebi:34365 RXNYJUSEXLAVNQ-UHFFFAOYSA-M MNXM10143 4,4-dimethyl-14alpha-formyl-5alpha-cholesta-8-en-3beta-ol C30H50O2 0 442.7168 InChI=1S/C30H50O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h19-22,25-26,32H,8-18H2,1-7H3/t21?,22?,25?,26-,28+,29+,30+/m0/s1 [H]C(C)(CCCC(C)C)C1([H])CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)C1([H])CC3 seed:cpd25357 MKMLAQLNFVFNRK-XQVXCQOBSA-N MNXM10144 4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol C30H52O2 0 444.7327 InChI=1S/C30H52O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h20-22,25-26,31-32H,8-19H2,1-7H3/t21?,22?,25?,26-,28+,29+,30+/m0/s1 [H]C(C)(CCCC(C)C)C1([H])CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)C1([H])CC3 seed:cpd25356 SJPDNXKPBQHPMZ-XQVXCQOBSA-N MNXM10146 4,4a-dihydroxy-dihydro-dibenzo-p-dioxin C12H10O4 0 218.2054 InChI=1S/C12H10O4/c13-10-6-3-7-11-12(10,14)16-9-5-2-1-4-8(9)15-11/h1-7,10,13-14H OC1C=CC=C2Oc3ccccc3OC12O seed:cpd25617 IYMGVVSBFUUUDL-UHFFFAOYSA-N MNXM10147 4,5-Bisphenol-o-quinone C15H14O3 0 242.2699 InChI=1S/C15H14O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16H,1-2H3 CC(C)(C1=CC(=O)C(=O)C=C1)c1ccc(O)cc1 chebi:31124 NZZDOSANPOZUPK-UHFFFAOYSA-N MNXM10148 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene C30H28N3O7S -1 574.625 InChI=1S/C30H29N3O7S/c31-21(30(39)40)10-11-23(34)33-22(29(38)32-13-24(35)36)14-41-28-20-12-16-4-1-2-6-17(16)18-9-8-15-5-3-7-19(27(28)37)25(15)26(18)20/h1-9,12,21-22,27-28,37H,10-11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/p-1/t21-,22-,27?,28?/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSC1C(O)c2cccc3ccc4c5ccccc5cc1c4c23)C(=O)NCC([O-])=O)C([O-])=O chebi:34374 PZXCOGFLSNREMF-SUZCJKPRSA-M MNXM10149 4,5-Dihydroxybenzo[a]pyrene C20H12O2 0 284.3081 InChI=1S/C20H12O2/c21-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(19)22)18(14)17(11)15/h1-10,21-22H Oc1c(O)c2cc3ccccc3c3ccc4cccc1c4c23 chebi:81630 AFDHSXYOTGMEAP-UHFFFAOYSA-N MNXM10150 4,6-CH3(COO-)C-D-Man-beta-(1->4)-GlcA-beta-(1->2)-6-O-acetyl-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol C90H140O36P2 -4 1860.0027 InChI=1S/C90H144O36P2/c1-15-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)48-114-127(108,109)126-128(110,111)125-87-75(102)70(97)77(64(47-92)116-87)119-86-76(103)79(68(95)63(46-91)115-86)120-88-81(69(96)67(94)65(117-88)49-112-62(13)93)122-85-74(101)72(99)80(82(123-85)83(104)105)121-84-73(100)71(98)78-66(118-84)50-113-90(14,124-78)89(106)107/h15,27,29,31,33,35,37,39,41,43,45,63-82,84-88,91-92,94-103H,16-26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,104,105)(H,106,107)(H,108,109)(H,110,111)/p-4/b51-15-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41+,60-43+,61-45+/t63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73+,74-,75-,76-,77-,78-,79+,80+,81+,82+,84+,85-,86+,87-,88-,90?/m1/s1 [H]\C(C)=C(/C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]3([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(O)[C@]3([H])O[C@]3([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]4([H])O[C@]5([H])COC(C)(O[C@@]5([H])[C@]([H])(O)[C@]4([H])O)C([O-])=O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O seed:cpd23577 BHLBWEATDCEZKJ-TXKHAFJHSA-J MNXM10151 4,8,12-trimethyltrideca 1,3,7,11-tetraene C16H26 0 218.3776 InChI=1S/C16H26/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h6,9-10,13H,1,7-8,11-12H2,2-5H3/b15-9+,16-13+ CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C chebi:74322 CWLVBFJCJXHUCF-RNPYNJAESA-N MNXM10152 (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyltetradeca-2,4,6,8,10,12-hexaenedial C17H20O2 0 256.3395 InChI=1S/C17H20O2/c1-15(10-6-11-17(3)14-19)8-4-5-9-16(2)12-7-13-18/h4-14H,1-3H3/b5-4+,10-6+,12-7+,15-8+,16-9+,17-11+ [H]\C(C=O)=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)C=O seed:cpd24755 OATKIQKYFYPALV-LIIBWLHSSA-N MNXM10153 4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoate C9H15NO3 0 185.2203 InChI=1S/C9H15NO3/c1-10-3-2-7(6-10)4-8(11)5-9(12)13/h7H,2-6H2,1H3,(H,12,13) C[NH+]1CCC(CC(=O)CC([O-])=O)C1 seed:cpd25836 JVWWETLVTAAZCE-UHFFFAOYSA-N MNXM10154 4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoyl-CoA C30H46N8O18P3S -3 931.717 InChI=1S/C30H49N8O18P3S/c1-30(2,25(43)28(44)33-7-6-20(40)32-8-10-60-21(41)12-18(39)11-17-5-4-9-37(17)3)14-53-59(50,51)56-58(48,49)52-13-19-24(55-57(45,46)47)23(42)29(54-19)38-16-36-22-26(31)34-15-35-27(22)38/h15-17,19,23-25,29,42-43H,4-14H2,1-3H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-3 C[NH+]1CCCC1CC(=O)CC(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 seed:cpd25831 MHXHMDGJUQYJOC-UHFFFAOYSA-K MNXM10155 4-(1-methyl-5-hydroxy-2-pyrrolidinyl)-3-oxobutanoate methyl ester C10H18NO4 1 216.2537 InChI=1S/C10H17NO4/c1-11-5-7(9(13)6-11)3-8(12)4-10(14)15-2/h7,9,13H,3-6H2,1-2H3/p+1 COC(=O)CC(=O)CC1C[NH+](C)CC1O seed:cpd25833 HJANBNTTXAMMKB-UHFFFAOYSA-O MNXM10156 4-(3-pyridyl)-3-butenoate C9H8NO2 -1 162.1659 InChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)/p-1/b3-1+ [H]\C(CC([O-])=O)=C(\[H])c1cccnc1 seed:cpd24403 MHVJWSPYMHAALE-HNQUOIGGSA-M MNXM10157 4-(3-pyridyl)-butanoate C9H10NO2 -1 164.1817 InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12)/p-1 [O-]C(=O)CCCc1cccnc1 seed:cpd22104 MFYZACBRKCFXDV-UHFFFAOYSA-M MNXM10158 4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carbaldehyde C15H22O 0 218.3346 InChI=1S/C15H22O/c1-15(2)9-3-4-14(10-15)13-7-5-12(11-16)6-8-13/h4-5,11,13H,3,6-10H2,1-2H3 CC1(C)CCC=C(C1)C1CCC(C=O)=CC1 seed:cpd23971 FITVEUXUZLYLPG-UHFFFAOYSA-N MNXM10159 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone C9H11N3O2 0 193.2025 InChI=1S/C9H11N3O2/c13-9(4-2-6-11-12-14)8-3-1-5-10-7-8/h1,3,5,7H,2,4,6H2,(H,11,14) O=NNCCCC(=O)c1cccnc1 chebi:82562 NCSVUFYZLCBFKE-UHFFFAOYSA-N MNXM10160 4-(3-carboxy-3-oxo-propenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate C9H8NO5 -1 210.1641 InChI=1S/C9H9NO5/c11-7(9(14)15)2-1-5-3-6(8(12)13)10-4-5/h1-2,4,6,10H,3H2,(H,12,13)(H,14,15)/p-1/b2-1- [H]\C(=C(/[H])C1=C[NH2+]C(C1)C([O-])=O)C(=O)C([O-])=O seed:cpd24084 AYBUENGBNNZJHB-UPHRSURJSA-M MNXM10161 4-[(4E,6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]cyclohexa-3,5-diene-1,2-dione C19H16O3 0 292.3285 InChI=1S/C19H16O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-9,11,13-14H,10,12H2/b8-4+,9-5+ [H]\C(\C(\[H])=C(/[H])c1ccccc1)=C(\[H])C(=O)CCC1=CC(=O)C(=O)C=C1 seed:cpd23292 ACTWFMHQVJBPRM-KBXRYBNXSA-N MNXM10162 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone C10H13N3O3 0 223.2285 InChI=1S/C10H13N3O3/c14-8-13(12-16)6-2-4-10(15)9-3-1-5-11-7-9/h1,3,5,7,14H,2,4,6,8H2 OCN(CCCC(=O)c1cccnc1)N=O chebi:82561 DADWKWOJOMSGPK-UHFFFAOYSA-N MNXM10163 (4-{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine C19H26N3O5 1 376.4263 InChI=1S/C19H25N3O5/c20-10-16-9-14(12-27-16)11-26-15-3-1-13(2-4-15)7-8-22-18(23)6-5-17(21)19(24)25/h1-4,9,12,17H,5-8,10-11,20-21H2,(H,22,23)(H,24,25)/p+1/t17-/m0/s1 [NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H]([NH3+])C([O-])=O)cc2)co1 chebi:88055 NYIWEBCNBZGUSO-KRWDZBQOSA-O MNXM10165 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate C14H11N6O3 -1 311.2761 InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p-1 Nc1nc(O)c2nc(CNc3ccc(cc3)C([O-])=O)cnc2n1 chebi:26376 JOAQINSXLLMRCV-UHFFFAOYSA-M MNXM10166 4-acetamido-2-amino-6-nitrotoluene C9H11N3O3 0 209.2019 InChI=1S/C9H11N3O3/c1-5-8(10)3-7(11-6(2)13)4-9(5)12(14)15/h3-4H,10H2,1-2H3,(H,11,13) CC(=O)Nc1cc(N)c(C)c(c1)[N+]([O-])=O chebi:20302 VVBFFAYCAFLAAG-UHFFFAOYSA-N MNXM10168 4-Acetylaminobiphenyl C14H13NO 0 211.2591 InChI=1S/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16) CC(=O)Nc1ccc(cc1)-c1ccccc1 kegg:C20285 SVLDILRDQOVJED-UHFFFAOYSA-N MNXM10169 4-aminopiperidine-1-carboxylic acid C6H12N2O2 0 144.1717 InChI=1S/C6H12N2O2/c7-5-1-3-8(4-2-5)6(9)10/h5H,1-4,7H2,(H,9,10) [NH3+]C1CCN(CC1)C([O-])=O chebi:44262 NQNQKLBWDARKDG-UHFFFAOYSA-N MNXM10171 4-Aminoanhydrochlortetracycline C20H17ClN2O7 0 432.811 InChI=1S/C20H17ClN2O7/c1-5-6-4-7-14(22)16(26)13(19(23)29)18(28)20(7,30)17(27)11(6)15(25)12-9(24)3-2-8(21)10(5)12/h2-3,7,14,24-26,30H,4,22H2,1H3,(H2,23,29)/t7-,14-,20-/m0/s1 [H][C@@]12Cc3c(C)c4c(Cl)ccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH3+] chebi:81650 KMAMVYDEYKZRFY-LLVYKECFSA-N MNXM10173 4-Bromo-3,5-cyclohexadiene-1,2-dione C6H3BrO2 0 186.991 InChI=1S/C6H3BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3H BrC1=CC(=O)C(=O)C=C1 chebi:34387 LTHKZYVCVXHKLZ-UHFFFAOYSA-N MNXM10174 4-carboxy-3-hydroxybutanoyl-coa NA seed:cpd16643 MNXM10175 4-carboxy-3-oxobutanoyl-coa NA seed:cpd16644 MNXM10176 4-carboxybenzaldehyde C8H5O3 -1 149.124 InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)/p-1 [O-]C(=O)c1ccc(C=O)cc1 seed:cpd22107 GOUHYARYYWKXHS-UHFFFAOYSA-M MNXM10177 4-carboxybenzyl alcohol C8H7O3 -1 151.1399 InChI=1S/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 OCc1ccc(cc1)C([O-])=O seed:cpd22108 WWYFPDXEIFBNKE-UHFFFAOYSA-M MNXM10178 4-carboxy-4'-sulfoazobenzene C13H8N2O5S -2 304.279 InChI=1S/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)/p-2/b15-14+ [O-]C(=O)c1ccc(cc1)\N=N\c1ccc(cc1)S([O-])(=O)=O chebi:28585 IDPOSZGKQSRDFE-CCEZHUSRSA-L MNXM10179 4-chloro-2-fluoromuconate C6H2ClFO4 -2 192.53 InChI=1S/C6H4ClFO4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-2+,4-1+ [H]\C(C([O-])=O)=C(/Cl)\C(\[H])=C(\F)C([O-])=O seed:cpd22865 JPKUBNZBYDXTAQ-DXLKSGPOSA-L MNXM10180 2-methyl-4-chlorophenol C7H7ClO 0 142.583 InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3 Cc1cc(Cl)ccc1O chebi:1800 RHPUJHQBPORFGV-UHFFFAOYSA-N MNXM10181 4-chloro-3-hydroxybutyryl-CoA C25H37ClN7O18P3S -4 884.039 InChI=1S/C25H41ClN7O18P3S/c1-25(2,20(38)23(39)29-4-3-15(35)28-5-6-55-16(36)7-13(34)8-26)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(37)24(49-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,37-38H,3-10H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1 [H][C@@](O)(CCl)CC(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O seed:cpd23528 CWLUDLDKZXZJCX-VKBDFPRVSA-J MNXM10182 4-chloro-crotonyl-CoA C25H35ClN7O17P3S -4 866.024 InChI=1S/C25H39ClN7O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,12-14,18-20,24,36-37H,5-11H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/b4-3+/t14-,18-,19-,20+,24-/m1/s1 [H]\C(CCl)=C(\[H])C(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O seed:cpd23529 QYWZQBUYPWTPGB-GLTODZKNSA-J MNXM10183 4-coumaroyl-3',4'-dihydroxyphenyllactate C18H15O7 -1 343.308 InChI=1S/C18H16O7/c19-13-5-1-11(2-6-13)4-8-17(22)25-16(18(23)24)10-12-3-7-14(20)15(21)9-12/h1-9,16,19-21H,10H2,(H,23,24)/p-1/b8-4+/t16-/m1/s1 [H]\C(=C(\[H])c1ccc(O)cc1)C(=O)O[C@]([H])(Cc1ccc(O)c(O)c1)C([O-])=O seed:cpd24675 KIMHJUCTTIEANQ-KZJSRBBCSA-M MNXM10185 4-(3-methylbut-2-enyl)-L-abrine C17H22N2O2 0 286.3688 InChI=1S/C17H22N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-7,10,15,18-19H,8-9H2,1-3H3,(H,20,21)/t15-/m0/s1 C[NH2+][C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C([O-])=O chebi:67248 QQMWUGXCTSAHLX-HNNXBMFYSA-N MNXM10186 4-formylsalicylic acid C8H5O4 -1 165.1234 InChI=1S/C8H6O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H,(H,11,12)/p-1 Oc1cc(C=O)ccc1C([O-])=O chebi:20367 JQSSYLDZHAPSJO-UHFFFAOYSA-M MNXM10187 4-Glutathionyl cyclophosphamide C17H29Cl2N5O8PS -1 565.386 InChI=1S/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)/p-1 [NH3+]C(CCC(=O)NC(CSC1CCOP(=O)(N1)N(CCCl)CCCl)C(=O)NCC([O-])=O)C([O-])=O chebi:1831 CXEDBYAXQXFDHD-UHFFFAOYSA-M MNXM10188 4-Hydroxy-1-(3-pyridinyl)-1-butanone C9H11NO2 0 165.1891 InChI=1S/C9H11NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,11H,2,4,6H2 OCCCC(=O)c1cccnc1 chebi:82563 KTXUGZHJVRHQGP-UHFFFAOYSA-N MNXM10189 4-hydroxy-2,6-dimethylaniline C8H11NO 0 137.179 InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3 Cc1cc(O)cc(C)c1N chebi:55545 GCWYXRHXGLFVFE-UHFFFAOYSA-N MNXM10190 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone C10H13N3O3 0 223.2285 InChI=1S/C10H13N3O3/c1-13(12-16)10(15)5-4-9(14)8-3-2-6-11-7-8/h2-3,6-7,10,15H,4-5H2,1H3 CN(N=O)C(O)CCC(=O)c1cccnc1 chebi:82564 UIPLZNGNFRQXQE-UHFFFAOYSA-N MNXM10192 4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one C6H6O3 0 126.11 InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3 CC1=C(O)C(=O)C(=C)O1 chebi:76245 NPMQEIOINVDLMV-UHFFFAOYSA-N MNXM10193 4-Hydroxy-9-fluorenone C13H8O2 0 196.2014 InChI=1S/C13H8O2/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)15/h1-7,14H Oc1cccc2C(=O)c3ccccc3-c12 chebi:27665 OZLKIIAMQWXVKQ-UHFFFAOYSA-N MNXM10194 4-hydroxybenzalacetone C10H10O2 0 162.1852 InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3/b3-2+ [H]C(=C([H])c1ccc(O)cc1)C(C)=O chebi:68636 OCNIKEFATSKIBE-NSCUHMNNSA-N MNXM10195 4-hydroxybenzoyl-acetate C9H7O4 -1 179.15 InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,10H,5H2,(H,12,13)/p-1 Oc1ccc(cc1)C(=O)CC([O-])=O seed:cpd22732 HRXAQVGNCWFWTL-UHFFFAOYSA-M MNXM10196 4-hydroxybenzylacetate C9H10O3 0 166 NA seed:cpd16658 MNXM10199 4-Hydroxydihydrocinnamaldehyde C9H10O2 0 150.1745 InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-7,11H,1-2H2 [H]C(=O)CCc1ccc(O)cc1 chebi:80671 REEQXZCFSBLNDH-UHFFFAOYSA-N MNXM10200 4-hydroxyglucobrassicin C16H19N2O10S2 -1 463.46 InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/b18-11-/t10-,13-,14+,15-,16+/m1/s1 OC[C@H]1O[C@@H](SC(Cc2c[nH]c3cccc(O)c23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:1865 CSMYCLLHRFFFLG-WVGMDVCISA-M MNXM10201 4-hydroxylaminotoluene C7H9NO 0 123.1525 InChI=1S/C7H9NO/c1-6-2-4-7(8-9)5-3-6/h2-5,8-9H,1H3 Cc1ccc(NO)cc1 seed:cpd25579 AGJOAIMUXIQLCN-UHFFFAOYSA-N MNXM10202 4-hydroxymethylcatechol C7H8O3 0 140.1366 InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2 OCc1ccc(O)c(O)c1 chebi:20412 PCYGLFXKCBFGPC-UHFFFAOYSA-N MNXM10203 4-Hydroxyphenyl-4-hydroxybenzoate C13H10O4 0 230.2161 InChI=1S/C13H10O4/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8,14-15H Oc1ccc(OC(=O)c2ccc(O)cc2)cc1 chebi:81593 OQBPCYUKFSJTDU-UHFFFAOYSA-N MNXM10204 4-hydroxyphenylacetylglycine C10H10NO4 -1 208.1912 InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)/p-1 Oc1ccc(CC(=O)NCC([O-])=O)cc1 chebi:28595 CPPDWYIPKSSNNM-UHFFFAOYSA-M MNXM10205 4-hydroxyphthalic acid C8H4O5 -2 180.1155 InChI=1S/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2 Oc1ccc(C([O-])=O)c(c1)C([O-])=O chebi:27600 MWRVRCAFWBBXTL-UHFFFAOYSA-L MNXM10207 4-Ketocyclophosphamide C7H13Cl2N2O3P 0 275.069 InChI=1S/C7H13Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h1-6H2,(H,10,12,13) ClCCN(CCCl)P1(=O)NC(=O)CCO1 chebi:1887 VBMZHOCORXMDJU-UHFFFAOYSA-N MNXM10208 4-Ketoifosfamide C7H13Cl2N2O3P 0 275.069 InChI=1S/C7H13Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h1-6H2,(H,10,13) ClCCNP1(=O)OCCC(=O)N1CCCl chebi:80561 PEZLCTIXHCOEOG-UHFFFAOYSA-N MNXM10209 4-ketotorulene C40H52O 0 548.8403 InChI=1S/C40H52O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(8)39(41)29-30-40(38,9)10/h11-28H,29-30H2,1-10H3/b12-11+,20-13-,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+ [H]\C(C=C(C)C)=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C(=O)CCC1(C)C seed:cpd24989 PQLCIULTTLEVLF-ZIDQOSOTSA-N MNXM10210 4-methoxy-3-indolylmethyl glucosinolate aglycone C11H10N2O5S2 -2 316 InChI=1S/C11H12N2O5S2/c1-17-9-4-2-3-8-11(9)7(6-12-8)5-10(19)13-18-20(14,15)16/h2-4,6,12H,5H2,1H3,(H,13,19)(H,14,15,16)/CRV:20.6 NA seed:cpd26652 NA MNXM10211 4-methoxy-3-indolylmethylisothiocyanate C11H10N2OS 0 218.275 InChI=1S/C11H10N2OS/c1-14-10-4-2-3-9-11(10)8(6-13-9)5-12-7-15/h2-4,6,13H,5H2,1H3 COc1cccc2[nH]cc(CN=C=S)c12 seed:cpd26653 IMQUXUBOZWPMFX-UHFFFAOYSA-N MNXM10212 4-methoxy-3-indolylmethylisothiocyanate-glutathione C21H26N5O7S2 -1 524.591 InChI=1S/C21H27N5O7S2/c1-33-15-4-2-3-13-18(15)11(7-23-13)8-25-21(34)35-10-14(20(32)24-9-17(29)30)26-19(31)12(22)5-6-16(27)28/h2-4,7,12,14,23H,5-6,8-10,22H2,1H3,(H,24,32)(H,25,34)(H,26,31)(H,27,28)(H,29,30)/p-1 COc1cccc2[nH]cc(C[NH+]=C([S-])SCC([NH+]=C([O-])C([NH3+])CCC([O-])=O)C([O-])=[NH+]CC([O-])=O)c12 seed:cpd26655 XQPAIMXRIAGOGL-UHFFFAOYSA-M MNXM10213 p-Methoxybenzyl alcohol C8H10O2 0 138.1638 InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3 COc1ccc(CO)cc1 chebi:86918 MSHFRERJPWKJFX-UHFFFAOYSA-N MNXM10215 4-methyoxyglucobrassicin C17H21N2O10S2 -1 477.487 InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/b19-12+/t11-,14-,15+,16-,17+/m1/s1 COc1cccc2[nH]cc(C\C(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=N/OS([O-])(=O)=O)c12 metacyc:4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE IIAGSABLXRZUSE-OXESJPRGSA-M MNXM10216 4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene C18H20O2 0 268.3502 InChI=1S/C18H20O2/c1-13(14-4-8-16(19)9-5-14)12-18(2,3)15-6-10-17(20)11-7-15/h4-11,19-20H,1,12H2,2-3H3 CC(C)(CC(=C)c1ccc(O)cc1)c1ccc(O)cc1 chebi:31129 MZLYLGGRVAFGBY-UHFFFAOYSA-N MNXM10217 4-methyl-3-hydroxy-hexanoyl-ACP C18H33N2O9PRS -1 NA seed:cpd11497 MNXM10218 4-methyl-3-hydroxy-pentanoyl-ACP C17H31N2O9PRS -1 NA seed:cpd11547 MNXM10219 4-methyl-3-oxo-hexanoyl-ACP C18H31N2O9PRS -1 NA seed:cpd11496 MNXM10220 4-methyl-3-oxo-pentanoyl-ACP C17H29N2O9PRS -1 NA seed:cpd11546 MNXM10222 1-aci-nitro-4-(methylsulfanyl)butane C5H11NO2S 0 149.211 InChI=1S/C5H11NO2S/c1-9-5-3-2-4-6(7)8/h4H,2-3,5H2,1H3,(H,7,8) CSCCC\C=[N+](\O)[O-] metacyc:CPD-12389 KZCTZQMFYMYSGR-UHFFFAOYSA-N MNXM10223 (E)-1-(glycylcystein-S-yl)-4-(methylthio)-butylhydroximate C10H19N3O4S2 0 309.406 InChI=1S/C10H19N3O4S2/c1-18-4-2-3-8(13-17)19-6-7(11)10(16)12-5-9(14)15/h7,17H,2-6,11H2,1H3,(H,12,16)(H,14,15)/b13-8+/t7-/m0/s1 CSCCC\C(SC[C@H]([NH3+])C(=O)NCC([O-])=O)=N/O metacyc:CPD-12391 CRFBBNBNLWWNBP-AXGKHFFLSA-N MNXM10224 (E)-1-(glutathione-S-yl)-4-(methylthio)-butylhydroximate C15H25N4O7S2 -1 437.512 InChI=1S/C15H26N4O7S2/c1-27-6-2-3-12(19-26)28-8-10(14(23)17-7-13(21)22)18-11(20)5-4-9(16)15(24)25/h9-10,26H,2-8,16H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-1/b19-12+/t9-,10-/m0/s1 CSCCC\C(SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)=N/O metacyc:CPD-12390 MZIFZNVMGWJZJS-VLYKUNOGSA-M MNXM10225 4-methylumbelliferyl beta-D-glucoside C16H18O8 0 338.3093 InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 chebi:91117 YUDPTGPSBJVHCN-YMILTQATSA-N MNXM10226 4nphsf C6H4NO6S -1 NA bigg:4nphsf NA MNXM10227 4-nitrotoluene C7H7NO2 0 137.136 InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3 Cc1ccc(cc1)[N+]([O-])=O chebi:35227 ZPTVNYMJQHSSEA-UHFFFAOYSA-N MNXM10228 4-nitroso-2,6-dinitrotoluene C7H5N3O5 0 211.1317 InChI=1S/C7H5N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3H,1H3 Cc1c(cc(cc1[N+]([O-])=O)N=O)[N+]([O-])=O metacyc:CPD-10453 CNEZUBNNRCSZMT-UHFFFAOYSA-N MNXM10230 4-O-digalloyl-1,2,3,6-tetra-O-beta-D-galloylglucose C48H35O30 -1 1091.774 InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15)40(76-44(68)16-5-24(53)35(62)25(54)6-16)41(77-45(69)17-7-26(55)36(63)27(56)8-17)48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18/h1-12,32,39-41,48-65H,13H2/p-1/t32-,39-,40+,41-,48+/m1/s1 [H][C@]1(COC(=O)c2cc(O)c(O)c(O)c2)O[C@@]([H])(OC(=O)c2cc(O)c(O)c(O)c2)[C@]([H])(OC(=O)c2cc(O)c(O)c(O)c2)[C@@]([H])(OC(=O)c2cc(O)c(O)c(O)c2)[C@]1([H])OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c([O-])c(O)c2)c1 seed:cpd25507 UZGMNWZQVBQIPC-YHNAUUMRSA-M MNXM10231 4-O-oxalyl-L-threonate C6H6O8 -2 206.1081 InChI=1S/C6H8O8/c7-2(3(8)4(9)10)1-14-6(13)5(11)12/h2-3,7-8H,1H2,(H,9,10)(H,11,12)/p-2 OC(COC(=O)C([O-])=O)C(O)C([O-])=O seed:cpd24089 ABFIJCKNMGMYAX-UHFFFAOYSA-L MNXM10232 4-oxahomoadamantan-5-one C10H14O2 0 166.217 InChI=1S/C10H14O2/c11-10-8-2-6-1-7(3-8)5-9(4-6)12-10/h6-9H,1-5H2 O=C1OC2CC3CC(C2)CC1C3 chebi:20462 ZSCDRSWJZRRPGN-UHFFFAOYSA-N MNXM10233 4-oxo-4-(pyridin-3-yl)butanal C9H9NO2 0 163.1733 InChI=1S/C9H9NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5-7H,2,4H2 O=CCCC(=O)c1cccnc1 chebi:66879 CFONOJVUTZAMCB-UHFFFAOYSA-N MNXM10234 4-(3-pyridyl)-4-oxobutyramide C9H10N2O2 0 178.1879 InChI=1S/C9H10N2O2/c10-9(13)4-3-8(12)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2,(H2,10,13) [O-]C(=[NH2+])CCC(=O)c1cccnc1 seed:cpd24401 DJEKVKGYYASXCW-UHFFFAOYSA-N MNXM10235 4-(3-pyridyl)-4-oxo-N-methylbutyramide C10H12N2O2 0 192.2145 InChI=1S/C10H12N2O2/c1-11-10(14)5-4-9(13)8-3-2-6-12-7-8/h2-3,6-7H,4-5H2,1H3,(H,11,14) C[NH+]=C([O-])CCC(=O)c1cccnc1 seed:cpd24402 WOOSCPWOYYLIHS-UHFFFAOYSA-N MNXM10237 4-prenylphlorisobutyrophenone C15H20O4 0 264.3169 InChI=1S/C15H20O4/c1-8(2)5-6-10-11(16)7-12(17)13(15(10)19)14(18)9(3)4/h5,7,9,16-17,19H,6H2,1-4H3 CC(C)C(=O)c1c(O)cc(O)c(CC=C(C)C)c1O chebi:134342 IOBXAMCSYCVNET-UHFFFAOYSA-N MNXM10238 4-prenylphlorisovalerophenone C16H22O4 0 278.3435 InChI=1S/C16H22O4/c1-9(2)5-6-11-12(17)8-14(19)15(16(11)20)13(18)7-10(3)4/h5,8,10,17,19-20H,6-7H2,1-4H3 CC(C)CC(=O)c1c(O)cc(O)c(CC=C(C)C)c1O chebi:134341 LWLGKGHHVBVDKB-UHFFFAOYSA-N MNXM10239 4-propyl-L-proline C8H15NO2 0 157.2102 InChI=1S/C8H15NO2/c1-2-3-6-4-7(8(10)11)9-5-6/h6-7,9H,2-5H2,1H3,(H,10,11) CCCC1C[NH2+]C(C1)C([O-])=O seed:cpd24079 DQHUOKOFSXEEAW-UHFFFAOYSA-N MNXM10241 2-methoxy-4-vinylphenol C9H10O2 0 150.1745 InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3 COc1cc(C=C)ccc1O chebi:42438 YOMSJEATGXXYPX-UHFFFAOYSA-N MNXM10242 4alpha,14alpha-dimethyl-5alpha-cholesta-8,24-dien-3beta-ol C29H48O 0 412.6908 InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h9,20-23,26,30H,8,10-18H2,1-7H3/t20-,21+,22-,23+,26+,27+,28-,29+/m1/s1 [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C metacyc:CPD-12852 KLZWTHGLLDRKHD-PMIIOQGLSA-N MNXM10243 4alpha,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol C29H48O 0 412.6908 InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h8,20-25,30H,7,9-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26-,27+,28?,29?/m1/s1 [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@H](C)[C@@H](O)CCC44CC34CC[C@]12C)[C@H](C)CCC=C(C)C metacyc:CPD-12850 XZEUYTKSAYNYPK-YETBRXCGSA-N MNXM10244 4alpha-carboxy,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol C30H47O3 -1 455.6929 InChI=1S/C30H48O3/c1-19(2)8-7-9-20(3)21-12-14-27(5)22-10-11-23-28(6,25(32)33)24(31)13-15-29(23)18-30(22,29)17-16-26(21,27)4/h8,20-24,31H,7,9-18H2,1-6H3,(H,32,33)/p-1/t20-,21?,22?,23+,24+,26-,27+,28+,29?,30?/m1/s1 [H][C@@](C)(CCC=C(C)C)C1([H])CC[C@@]2(C)C3([H])CC[C@]4([H])C5(CC35CC[C@]12C)CC[C@]([H])(O)[C@@]4(C)C([O-])=O seed:cpd23640 GHMALMMXVUBOFV-LJRYFCCKSA-M MNXM10245 4alpha-carboxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol C31H49O3 -1 469.7195 InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/p-1/t21-,22?,23?,24?,25+,27-,28+,29+,30?,31?/m1/s1 [H][C@@](C)(CCC(=C)C(C)C)C1([H])CC[C@@]2(C)C3([H])CCC4([H])C5(CC35CC[C@]12C)CC[C@]([H])(O)[C@@]4(C)C([O-])=O seed:cpd23617 RLRGKMMFFVWPHT-IJTKOOHQSA-M MNXM10246 4alpha-carboxy-4beta-methyl-5alpha-cholest-8-en-3beta-ol C29H47O3 -1 443.6822 InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C([O-])=O)[C@]1([H])CC3)[C@H](C)CCCC(C)C chebi:87047 GLCDBDRQLZKKOJ-LJAIZBFVSA-M MNXM10247 4alpha-carboxy-5alpha-cholesta-7,24-dien-3beta-ol C28H43O3 -1 427.6398 InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,9,18,20-25,29H,6,8,10-16H2,1-5H3,(H,30,31)/p-1/t18-,20?,21?,22?,23?,24+,25+,27-,28-/m1/s1 [H][C@@](C)(CCC=C(C)C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(C([O-])=O)[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C seed:cpd23647 BWHPOOZLIGPHHL-SMKHTKCXSA-M MNXM10248 4alpha-carboxy-5alpha-cholest-8-ene-3beta-ol C28H45O3 -1 429.6556 InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-18,20-21,23-25,29H,6-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C([O-])=O)[C@]1([H])CC3)[C@H](C)CCCC(C)C chebi:87055 RODBXVVNKJCWQR-GSQAGGHASA-M MNXM10249 4alpha-carboxy-ergosta-7,24(241)-dien-3beta-ol C29H45O3 -1 441.6663 InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h9,17,19,21-26,30H,3,7-8,10-16H2,1-2,4-6H3,(H,31,32)/p-1/t19-,21?,22?,23?,24?,25+,26+,28-,29-/m1/s1 [H][C@@](C)(CCC(=C)C(C)C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(C([O-])=O)[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C seed:cpd23631 URESBFJPXATWDO-LJLXCQIASA-M MNXM10250 4alpha-carboxy-stigmasta-7,24(241)-dien-3beta-ol C30H47O3 -1 455.6929 InChI=1S/C30H48O3/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(28(32)33)26(31)15-17-30(25,6)24(21)14-16-29(22,23)5/h7,10,18-19,22-27,31H,8-9,11-17H2,1-6H3,(H,32,33)/p-1/b20-7-/t19-,22?,23?,24?,25?,26+,27+,29-,30-/m1/s1 [H]\C(C)=C(/CC[C@@]([H])(C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(C([O-])=O)[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C)C(C)C seed:cpd23635 PLFNGFVQAIAQFS-GORJCXOYSA-M MNXM10251 4alpha-formyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol C30H48O2 0 440.7009 InChI=1S/C30H48O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h8,19,21-25,32H,7,9-18H2,1-6H3/t21-,22?,23+,24?,25+,26+,27-,28+,29?,30?/m1/s1 [H][C@@](C)(CCC=C(C)C)C1([H])CC[C@@]2(C)C3([H])CC[C@]4([H])C5(CC35CC[C@]12C)CC[C@]([H])(O)[C@@]4(C)C=O seed:cpd23639 HPCOTHKWIJPKNI-JHXOHJETSA-N MNXM10252 4alpha-formyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol C31H50O2 0 454.7275 InChI=1S/C31H50O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h19-20,22-26,33H,3,8-18H2,1-2,4-7H3/t22-,23?,24?,25?,26+,27+,28-,29+,30?,31?/m1/s1 [H][C@@](C)(CCC(=C)C(C)C)C1([H])CC[C@@]2(C)C3([H])CCC4([H])C5(CC35CC[C@]12C)CC[C@]([H])(O)[C@@]4(C)C=O seed:cpd23616 FAQRUJCAUFLERP-PJGVALEYSA-N MNXM10253 4alpha-hydroxyformyl-4beta-methyl-5alpha-cholest-8-en-3beta-ol C29H48O2 0 428.6902 InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h18-20,22-23,25-26,31H,7-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@]1([H])CC3)[C@H](C)CCCC(C)C chebi:87046 WWTBBRMTEFBUND-WKYRUEGDSA-N MNXM10254 4alpha-formyl-5alpha-cholesta-7,24-dien-3beta-ol C28H44O2 0 412.6478 InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,9,17,19,21-26,30H,6,8,10-16H2,1-5H3/t19-,21+,22?,23?,24?,25?,26+,27-,28+/m1/s1 [H][C@@](C)(CCC=C(C)C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(C=O)[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C seed:cpd23646 KOEJZCDRYVVSCX-MPPZDLAKSA-N MNXM10255 4alpha-formyl-5alpha-cholest-8-en-3beta-ol C28H46O2 0 414.6636 InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h17-19,21-24,26,30H,6-16H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 [H]C(=O)[C@@H]1[C@@H](O)CC[C@]2(C)C3=C(CC[C@@]12[H])[C@]1([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]1(C)CC3 chebi:87054 MHYWFGFPMGLYBL-NUESBDPTSA-N MNXM10256 4alpha-formyl-ergosta-7,24(241)-dien-3beta-ol C29H46O2 0 426.6743 InChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,17-18,20,22-27,31H,3,7-8,10-16H2,1-2,4-6H3/t20-,22+,23?,24?,25?,26?,27+,28-,29+/m1/s1 [H][C@@](C)(CCC(=C)C(C)C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(C=O)[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C seed:cpd23630 RFKHEEQSEZBUAP-UPNGPVLHSA-N MNXM10257 4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol C30H48O2 0 440.7009 InChI=1S/C30H48O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,18-20,23-28,32H,8-9,11-17H2,1-6H3/b21-7-/t20-,23+,24?,25?,26?,27?,28+,29-,30+/m1/s1 [H]\C(C)=C(/CC[C@@]([H])(C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(C=O)[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C)C(C)C seed:cpd23634 YTPAERFJSRKUSQ-UHNXXBSUSA-N MNXM10258 4alpha-hydroxymethyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol C30H50O2 0 442.7168 InChI=1S/C30H50O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h8,21-25,31-32H,7,9-19H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28+,29?,30?/m1/s1 [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])C5(CC35CC[C@]12C)CC[C@H](O)[C@@]4(C)CO)[C@H](C)CCC=C(C)C metacyc:CPD-12916 UTTLWQMTEWKFNX-XWLPYIGKSA-N MNXM10259 4alpha-hydroxymethyl,4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(241)-en-3beta-ol C31H52O2 0 456.7434 InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23?,24?,25?,26+,27+,28-,29+,30?,31?/m1/s1 [H][C@@](C)(CCC(=C)C(C)C)C1([H])CC[C@@]2(C)C3([H])CCC4([H])C5(CC35CC[C@]12C)CC[C@]([H])(O)[C@@]4(C)CO seed:cpd23615 FQXKPPBUTHZNET-PJGVALEYSA-N MNXM10260 4alpha-hydroxymethyl-4beta-methyl-5alpha-cholest-8-en-3beta-ol C29H50O2 0 430.7061 InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h19-20,22-23,25-26,30-31H,7-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@]1([H])CC3)[C@H](C)CCCC(C)C chebi:87045 UVSRXDFMOZKKGE-WKYRUEGDSA-N MNXM10261 4alpha-hydroxymethyl-5alpha-cholesta-7,24-dien-3beta-ol C28H46O2 0 414.6636 InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,9,19,21-26,29-30H,6,8,10-17H2,1-5H3/t19-,21+,22?,23?,24?,25?,26+,27-,28+/m1/s1 [H][C@@](C)(CCC=C(C)C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(CO)[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C seed:cpd23638 FTXKHJXUVPWVQB-MPPZDLAKSA-N MNXM10262 4alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol C28H48O2 0 416.6795 InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h18-19,21-24,26,29-30H,6-17H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](CO)[C@]1([H])CC3)[C@H](C)CCCC(C)C chebi:87053 UPEGTKGKNWDIAN-NUESBDPTSA-N MNXM10263 4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol C29H48O2 0 428.6902 InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,18,20,22-27,30-31H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23?,24?,25?,26?,27+,28-,29+/m1/s1 [H][C@@](C)(CCC(=C)C(C)C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(CO)[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C seed:cpd23629 QFGCPIMZVWPNNF-UPNGPVLHSA-N MNXM10264 4alpha-hydroxymethyl-stigmasta-7,24(241)-dien-3beta-ol C30H50O2 0 442.7168 InChI=1S/C30H50O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,19-20,23-28,31-32H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24?,25?,26?,27?,28+,29-,30+/m1/s1 [H]\C(C)=C(/CC[C@@]([H])(C)C1([H])CCC2([H])C3=CCC4([H])[C@]([H])(CO)[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C)C(C)C seed:cpd23633 NUAGPLGAOGOSCQ-UHNXXBSUSA-N MNXM10265 4alpha-methyl-5alpha-cholesta-8,14,24-trien-3beta-ol C28H44O 0 396.6484 InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,13,19-20,22-23,26,29H,7,9-12,14-17H2,1-6H3/t19-,20+,22?,23?,26+,27-,28+/m1/s1 [H][C@@](C)(CCC=C(C)C)C1([H])CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@]([H])(C)C1([H])CC3 seed:cpd23612 QJVMEAZHJKXWJD-FEOMKCNXSA-N MNXM10266 4alpha-methyl-5alpha-cholest-8-en-3-one C28H46O 0 398.6642 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCCC(C)C chebi:87050 SDZUXFFGOQZLPK-SINUOACOSA-N MNXM10267 5homeprazole C17H19N3O4S 0 NA bigg:5homeprazole NA MNXM10268 5''-phosphoribostamycin C17H37N4O13P 2 536.4673 InChI=1S/C17H35N4O13P/c18-2-6-10(23)12(25)8(21)16(31-6)33-14-5(20)1-4(19)9(22)15(14)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,22-26H,1-3,18-21H2,(H2,27,28,29)/p+2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O chebi:65082 YSYVVCNYHFEBSE-VVPCINPTSA-P MNXM10272 5'-hydroxy-rot-2'-enonate C23H24O7 0 412.4325 InChI=1S/C23H24O7/c1-12(10-24)4-5-13-16(25)7-6-14-22(26)21-15-8-18(27-2)19(28-3)9-17(15)29-11-20(21)30-23(13)14/h4,6-9,20-21,24-25H,5,10-11H2,1-3H3/b12-4-/t20-,21+/m1/s1 [H]\C(Cc1c(O)ccc2C(=O)[C@@]3([H])c4cc(OC)c(OC)cc4OC[C@@]3([H])Oc12)=C(/C)CO seed:cpd25725 STQIAJVGXVCTSD-UKQHVQKXSA-N MNXM10273 5'-hydroxycotinine C10H12N2O2 0 192.2145 InChI=1S/C10H12N2O2/c1-12-9(13)4-5-10(12,14)8-3-2-6-11-7-8/h2-3,6-7,14H,4-5H2,1H3/t10-/m1/s1 CN1C(=O)CC[C@@]1(O)c1cccnc1 seed:cpd24391 BBNHNZGTKSWIHD-SNVBAGLBSA-N MNXM10277 5'-alpha-CMBHC C19H27O4 -1 319.4158 InChI=1S/C19H28O4/c1-11(18(21)22)7-6-9-19(5)10-8-15-14(4)16(20)12(2)13(3)17(15)23-19/h11,20H,6-10H2,1-5H3,(H,21,22)/p-1 CC(CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C([O-])=O seed:cpd23162 QWPNLVBAEZJBMI-UHFFFAOYSA-M MNXM10278 5,5'-Dehydrodivanillate C16H12O8 -2 332.2628 InChI=1S/C16H14O8/c1-23-11-5-7(15(19)20)3-9(13(11)17)10-4-8(16(21)22)6-12(24-2)14(10)18/h3-6,17-18H,1-2H3,(H,19,20)(H,21,22)/p-2 COc1cc(cc(c1O)-c1cc(cc(OC)c1O)C([O-])=O)C([O-])=O chebi:81693 QGCWGSXMGCSFDM-UHFFFAOYSA-L MNXM10284 56dihindlcrbxlt C9H6NO4 -1 NA bigg:56dihindlcrbxlt NA MNXM10285 5,6beta-Epoxy-5alpha-cholestane NA seed:cpd12725 MNXM10286 5-(3-Pyridyl)-2-hydroxytetrahydrofuran C9H11NO2 0 165.1891 InChI=1S/C9H11NO2/c11-9-4-3-8(12-9)7-2-1-5-10-6-7/h1-2,5-6,8-9,11H,3-4H2 OC1CCC(O1)c1cccnc1 chebi:82572 LHGVLZHIYVKZBT-UHFFFAOYSA-N MNXM10287 5-[(5-phospho-1-deoxy-D-ribulos-1-ylamino)methylideneamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide 0 NA seed:cpd16791 MNXM10288 5-Acetylamino-6-amino-3-methyluracil C7H10N4O3 0 198.1793 InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)10-7(14)11(2)6(4)13/h8H2,1-2H3,(H,9,12)(H,10,14) CC(=O)Nc1c(N)[nH]c(=O)n(C)c1=O chebi:80473 POQOTWQIYYNXAT-UHFFFAOYSA-N MNXM10289 5-chloro-3,5-cyclohexadiene-l,2-diol-1-carboxylate C7H6ClO4 -1 189.574 InChI=1S/C7H7ClO4/c8-4-1-2-5(9)7(12,3-4)6(10)11/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1 [H][C@]1(O)C=CC(Cl)=C[C@]1(O)C([O-])=O seed:cpd22738 GFNZQCPQLXPSEU-CAHLUQPWSA-M MNXM10290 5-chloro-3-methyl benzene dihydrodiol C7H9ClO2 0 160.598 InChI=1S/C7H9ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,6-7,9-10H,1H3 CC1=CC(Cl)=CC(O)C1O seed:cpd22762 NNJPFUSOJVYIKX-UHFFFAOYSA-N MNXM10291 5-chloro-3-methyl-cis-dienelactone C7H5ClO4 -2 188.566 InChI=1S/C7H6ClO4/c1-3-2-4(9)12-6(3)5(8)7(10)11/h2,5H,1H3,(H,10,11)/q-1/p-1 Cc1cc(=O)o[c-]1C(Cl)C([O-])=O seed:cpd22754 JYVOXKCIIUIHCI-UHFFFAOYSA-M MNXM10292 5-chloro-5-deoxy-D-ribonate C5H8ClO5 -1 183.568 InChI=1S/C5H9ClO5/c6-1-2(7)3(8)4(9)5(10)11/h2-4,7-9H,1H2,(H,10,11)/p-1/t2-,3-,4-/m1/s1 [H][C@@](O)(CCl)[C@@]([H])(O)[C@@]([H])(O)C([O-])=O seed:cpd23524 IJQSOCFSKCENOW-BXXZVTAOSA-M MNXM10293 5-chloro-5-deoxy-D-ribono-gamma-lactone C5H7ClO4 0 166.56 InChI=1S/C5H7ClO4/c6-1-2-3(7)4(8)5(9)10-2/h2-4,7-8H,1H2/t2?,3-,4-/m1/s1 [H][C@]1(O)C(=O)OC([H])(CCl)[C@@]1([H])O seed:cpd23523 CBQUKTYYJALFIT-FJWSOENFSA-N MNXM10294 5-chloro-5-deoxy-D-ribose C5H9ClO4 0 168.576 InChI=1S/C5H9ClO4/c6-1-3(8)5(10)4(9)2-7/h2-5,8-10H,1H2/t3-,4+,5-/m1/s1 [H][C@@](O)(CCl)[C@@]([H])(O)[C@@]([H])(O)C=O seed:cpd23522 KDUJLBVYFZOEJP-MROZADKFSA-N MNXM10295 5'-CIRP C5H8ClO7P -2 246.541 InChI=1S/C5H10ClO7P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-5,7-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5?/m1/s1 [H][C@]1(O)[C@@]([H])(O)C([H])(OP([O-])([O-])=O)O[C@]1([H])CCl seed:cpd23527 DGVIESZNPVJDPQ-SOOFDHNKSA-L MNXM10296 5-chloro-4-carboxymethylene-but-2-en-4-olide C6H2ClO4 -1 173.531 InChI=1S/C6H3ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-2H,(H,9,10)/p-1/b5-3+ [O-]C(=O)C(\Cl)=C1/OC(=O)C=C1 seed:cpd22747 AFKYGJZZMYXBLV-HWKANZROSA-M MNXM10297 5-chlorocarbonyl-2-hydroxy-penta-2,4-dienate C6H4ClO4 -1 175.547 InChI=1S/C6H5ClO4/c7-5(9)3-1-2-4(8)6(10)11/h1-3,8H,(H,10,11)/p-1/b3-1-,4-2+ [H]\C(=C(/[H])C(Cl)=O)\C(\[H])=C(\O)C([O-])=O seed:cpd22887 CYWRXIILQMXSGY-HSFFGMMNSA-M MNXM10298 5-chlorocarbonyl-4-hydroxy-penta-2,4-dienate C6H4ClO4 -1 175.547 InChI=1S/C6H5ClO4/c7-5(9)3-4(8)1-2-6(10)11/h1-3,8H,(H,10,11)/p-1/b2-1-,4-3+ [H]\C(=C(/[H])C([O-])=O)\C(\O)=C(\[H])C(Cl)=O seed:cpd22835 IXBJPYLKCPOFEX-BXTBVDPRSA-M MNXM10299 5-chlorohydroxyquinone C6H2ClO3 -1 157.532 InChI=1S/C6H3ClO3/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H/p-1 [O-]C1=CC(=O)C(Cl)=CC1=O seed:cpd23796 QDGSLISDGXAGPR-UHFFFAOYSA-M MNXM10301 5-Deoxystrigol C19H22O5 0 330.375 InChI=1S/C19H22O5/c1-10-7-14(23-17(10)20)22-9-13-12-8-11-5-4-6-19(2,3)15(11)16(12)24-18(13)21/h7,9,12,14,16H,4-6,8H2,1-3H3/b13-9+/t12-,14-,16+/m1/s1 CC1=C[C@H](O\C=C2/[C@H]3CC4=C([C@H]3OC2=O)C(C)(C)CCC4)OC1=O chebi:81466 QXTUQXRFEBHUBA-DYLOANJQSA-N MNXM10302 5-enolpyruvyl-3-phosphoshikimate NA seed:cpd16125 MNXM10304 5-epi-valiolone C7H12O6 0 192.1666 InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5+,6-,7+/m0/s1 OC[C@]1(O)CC(=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:84361 JCZFNXYQGNLHDQ-BNHYGAARSA-N MNXM10305 5-fluoro-5-deoxy-D-ribose-1-phosphate C5H8FO7P -2 230.0861 InChI=1S/C5H10FO7P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-5,7-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1 [H][C@]1(O)[C@@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)O[C@]1([H])CF seed:cpd23544 LUQFMENCTWEBSQ-TXICZTDVSA-L MNXM10306 (3R,4S)-5-fluoro-5-deoxy-d-ribulose-1-phosphate C5H8FO7P -2 230.0861 InChI=1S/C5H10FO7P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5,7,9H,1-2H2,(H2,10,11,12)/p-2/t3-,5-/m1/s1 [H][C@@](O)(CF)[C@@]([H])(O)C(=O)COP([O-])([O-])=O seed:cpd23545 RGVDXIXIXWVTIL-NQXXGFSBSA-L MNXM10308 5-formyl-tetrahydrosarcinapterin C36H48N7O20P -4 929.7772 InChI=1S/C36H52N7O20P/c1-15(26-16(2)39-31-27(43(26)14-44)33(55)42-36(37)41-31)38-18-5-3-17(4-6-18)11-20(45)28(51)21(46)12-60-35-30(53)29(52)23(62-35)13-61-64(58,59)63-22(8-10-25(49)50)32(54)40-19(34(56)57)7-9-24(47)48/h3-6,14-16,19-23,26,28-30,35,38,45-46,51-53H,7-13H2,1-2H3,(H,40,54)(H,47,48)(H,49,50)(H,56,57)(H,58,59)(H4,37,39,41,42,55)/p-4/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1 [H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C=O metacyc:CPD-22 ZACHBVVMSPINJQ-XVKAKHOPSA-J MNXM10309 5-Hydroxy-1-(4-hydroxyphenyl)-3-decanone C16H24O3 0 264.36 InChI=1S/C16H24O3/c1-2-3-4-5-15(18)12-16(19)11-8-13-6-9-14(17)10-7-13/h6-7,9-10,15,17-18H,2-5,8,11-12H2,1H3 CCCCCC(O)CC(=O)CCc1ccc(O)cc1 chebi:81312 FRMHHBSZEGRPOM-UHFFFAOYSA-N MNXM10310 5-hydroxy-2-oxopentanoate C5H7O4 -1 131.1072 InChI=1S/C5H8O4/c6-3-1-2-4(7)5(8)9/h6H,1-3H2,(H,8,9)/p-1 OCCCC(=O)C([O-])=O seed:cpd25800 MMTYWJNSFWVPPS-UHFFFAOYSA-M MNXM10311 5-Hydroxy-2-polyprenylphenol C11H14O2(C5H8)n chebi:2063 MNXM10312 [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA C31H44N7O19P3S -4 943.705 InChI=1S/C31H48N7O19P3S/c1-16-10-20(40)55-18(31(16,4)5)11-21(41)61-9-8-33-19(39)6-7-34-28(44)25(43)30(2,3)13-53-60(50,51)57-59(48,49)52-12-17-24(56-58(45,46)47)23(42)29(54-17)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17-18,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,39)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17-,18-,23-,24-,25+,29-/m1/s1 CC1=CC(=O)O[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)C1(C)C chebi:64785 QVDBPCIECHFDHZ-GBKDGTAPSA-J MNXM10313 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA C34H50N7O19P3S -4 985.785 InChI=1S/C34H54N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-21,26-28,32,42,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/t18-,19-,20+,21+,26+,27+,28-,32+,34-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@H](O)[C@H]2CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:83738 AKNIQSRWPADUMX-ODLRQIBISA-J MNXM10314 5-Hydroxy-guaiacyl lignin chebi:80099 MNXM10316 5-hydroxyectoine C6H10N2O3 0 158.1552 InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1 CC1=[NH+][C@@H]([C@@H](O)CN1)C([O-])=O chebi:85413 KIIBBJKLKFTNQO-WHFBIAKZSA-N MNXM10318 3-(5-hydroxyindol-3-yl)pyruvic acid C11H8NO4 -1 218.1861 InChI=1S/C11H9NO4/c13-7-1-2-9-8(4-7)6(5-12-9)3-10(14)11(15)16/h1-2,4-5,12-13H,3H2,(H,15,16)/p-1 Oc1ccc2[nH]cc(CC(=O)C([O-])=O)c2c1 chebi:27597 HKNXPMPZYQXTDD-UHFFFAOYSA-M MNXM10320 5-hydroxymethylfurfural C6H6O3 0 126.11 InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2 [H]C(=O)c1ccc(CO)o1 chebi:412516 NOEGNKMFWQHSLB-UHFFFAOYSA-N MNXM10322 5-hydroxyuracil C4H4N2O3 0 128.0862 InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9) Oc1c[nH]c(=O)[nH]c1=O chebi:29115 OFJNVANOCZHTMW-UHFFFAOYSA-N MNXM10324 5-L-Glutamyl-D-glutamyl-peptide C10H15N3O6R -1 [NH3+][C@@H](CCC(=O)N[C@H](CCC(=O)N[*])C([O-])=O)C([O-])=O chebi:80660 MNXM10326 5-methyl-3-hydroxy-hexanoyl-ACP C18H33N2O9PRS -1 NA seed:cpd11522 MNXM10327 5-methyl-3-oxo-hexanoyl-ACP C18H31N2O9PRS -1 NA seed:cpd11521 MNXM10328 5-methyl-phenazine-1-carboxylate C14H10N2O2 0 238.2414 InChI=1S/C14H10N2O2/c1-16-11-7-3-2-6-10(11)15-13-9(14(17)18)5-4-8-12(13)16/h2-8H,1H3 C[n+]1c2ccccc2nc2c(cccc12)C([O-])=O chebi:62221 WBQUROCKWAJPFB-UHFFFAOYSA-N MNXM10329 5-METHYLCYTOSINE-34-TRNA-PRECURSORS NA seed:cpd22145 MNXM10331 5-Methylmaleylacetate C7H6O5 -2 170.1206 InChI=1S/C7H8O5/c1-4(7(11)12)5(8)2-3-6(9)10/h2-4H,1H3,(H,9,10)(H,11,12)/p-2/b3-2- CC(C([O-])=O)C(=O)\C=C/C([O-])=O chebi:81657 MMXCAAVDMQKUFL-IHWYPQMZSA-L MNXM10332 5-methylphenazine-1-carboxylic acid betaine C14H11N2O2 0 NA seed:cpd17053 MNXM10334 N5-methyl--tetrahydropteroyl di-L-glutamate C25H29N8O9 -3 585.5476 InChI=1S/C25H32N8O9/c1-33-14(11-28-20-19(33)22(38)32-25(26)31-20)10-27-13-4-2-12(3-5-13)21(37)30-16(24(41)42)6-8-17(34)29-15(23(39)40)7-9-18(35)36/h2-5,14-16,27H,6-11H2,1H3,(H,29,34)(H,30,37)(H,35,36)(H,39,40)(H,41,42)(H4,26,28,31,32,38)/p-3/t14-,15-,16-/m0/s1 [H][C@]1(CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c2N1C metacyc:CPD-17119 VNEFZDDORGCJSD-JYJNAYRXSA-K MNXM10335 1-aci-nitro-5-(methylsulfanyl)pentane C6H13NO2S 0 163.238 InChI=1S/C6H13NO2S/c1-10-6-4-2-3-5-7(8)9/h5H,2-4,6H2,1H3,(H,8,9) CSCCCC\C=[N+](\O)[O-] metacyc:CPD-12392 XWWGSEVYUBTSFS-UHFFFAOYSA-N MNXM10336 5-methylthiopentyldesulfoglucosinolate C13H25NO6S2 0 355.471 InChI=1S/C13H25NO6S2/c1-21-6-4-2-3-5-9(14-19)22-13-12(18)11(17)10(16)8(7-15)20-13/h8,10-13,15-19H,2-7H2,1H3/b14-9+/t8-,10-,11+,12-,13+/m1/s1 [H][C@]1(CO)O[C@@]([H])(S\C(CCCCCSC)=N\O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd26624 HKIBRYCZLMJRFT-KHXSHCKASA-N MNXM10337 (E)-1-(glycylcystein-S-yl)-5-(methylthio)-pentylhydroximate C11H21N3O4S2 0 323.432 InChI=1S/C11H21N3O4S2/c1-19-5-3-2-4-9(14-18)20-7-8(12)11(17)13-6-10(15)16/h8,18H,2-7,12H2,1H3,(H,13,17)(H,15,16)/b14-9+/t8-/m0/s1 CSCCCC\C(SC[C@H]([NH3+])C(=O)NCC([O-])=O)=N/O metacyc:CPD-12394 FPKWDSJLQYQAEF-UEFOHQGUSA-N MNXM10338 (E)-1-(glutathione-S-yl)-5-(methylthio)-pentylhydroximate C16H27N4O7S2 -1 451.539 InChI=1S/C16H28N4O7S2/c1-28-7-3-2-4-13(20-27)29-9-11(15(24)18-8-14(22)23)19-12(21)6-5-10(17)16(25)26/h10-11,27H,2-9,17H2,1H3,(H,18,24)(H,19,21)(H,22,23)(H,25,26)/p-1/b20-13+/t10-,11-/m0/s1 CSCCCC\C(SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)=N/O metacyc:CPD-12393 YQUHLDHXDRTWFY-BOVADZLKSA-M MNXM10342 5-phospho-alpha-D-ribose-1-preQ0 C12H12N5O8P -2 385.2272 InChI=1S/C12H14N5O8P/c13-1-4-2-17(9-6(4)10(20)16-12(14)15-9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h2,5,7-8,11,18-19H,3H2,(H2,21,22,23)(H3,14,15,16,20)/p-2/t5-,7-,8-,11+/m1/s1 [H][C@]1(COP([O-])([O-])=O)O[C@]([H])(n2cc(C#N)c3c([O-])nc(=[NH2+])[nH]c23)[C@]([H])(O)[C@]1([H])O seed:cpd23735 AHGYTEXIRSSWAX-FCKMSMMTSA-L MNXM10344 5a,11a-Dehydrochlortetracycline C22H21ClN2O8 0 476.864 InChI=1S/C22H21ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,8,15,26,28,32-33H,6H2,1-3H3,(H2,24,31)/t8-,15-,21-,22-/m0/s1 [H][C@@]12CC3=C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C chebi:81649 ZWVGXYMEBVFNGR-GUQUGOGCSA-N MNXM10345 5a,11a-dehydrooxytetracycline C22H22N2O9 0 458.4181 InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,27-28,32-33H,1-3H3,(H2,23,31)/t13-,14+,17+,21-,22+/m1/s1 [H][C@@]12[C@@H](O)C3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C chebi:133012 ROBBXUWFDJWPEM-VIWJHOEESA-N MNXM10346 5alpha-Cholestan-5,6beta-diol NA seed:cpd12726 MNXM10347 5adtststerones C19H29O5S -1 NA bigg:5adtststerones NA MNXM10350 6'''-deamino-6'''-oxoneomycin C C23H48N5O14 5 618.6496 InChI=1S/C23H43N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h3,5-23,30-36H,1-2,4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O chebi:65068 ISQZALIQHGXYSL-VZXHOKRSSA-S MNXM10351 6'''-deamino-6'''-hydroxyneomycin C C23H50N5O14 5 620.6655 InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O chebi:65031 LJQMKWFPBUGQOO-VZXHOKRSSA-S MNXM10352 6'-oxoparomamine C12H26N3O7 3 324.3491 InChI=1S/C12H23N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h2-12,17-20H,1,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O chebi:65016 GLTSSBZZNLCFQJ-HKEUSBCWSA-Q MNXM10353 6'-hydroxyferuloyl-CoA C31H40N7O20P3S -4 955.673 InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)5-4-16-10-19(53-3)18(40)11-17(16)39)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10-11,14-15,20,24-26,30,39-40,43-44H,6-9,12-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-4/b5-4+/t20-,24-,25-,26+,30-/m1/s1 [H]\C(=C(\[H])c1cc(OC)c(O)cc1O)C(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O seed:cpd23836 NWKKCROQKYNXQZ-GVNCYCPWSA-J MNXM10354 6,6-kestotetraose C24H42O21 0 666.5777 InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(7-29)20(38)15(33)11(44-24)4-40-23(6-28)19(37)14(32)10(43-23)3-39-22(5-27)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(OC[C@H]3O[C@@](CO)(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O chebi:64836 OLSNVZYFDBPHML-DLQNOBSRSA-N MNXM10355 6,7-Benzocoumarin C13H8O2 0 196.2014 InChI=1S/C13H8O2/c14-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)15-13/h1-8H O=c1ccc2cc3ccccc3cc2o1 chebi:80382 JKOCGAMDKVAHCI-UHFFFAOYSA-N MNXM10356 6-(2-amino-2-carboxylatoethyl)-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate C14H14N2O6 -2 306.2719 InChI=1S/C14H16N2O6/c15-9(13(19)20)4-6-1-2-10-7(3-6)8(12(17)18)5-11(16-10)14(21)22/h1-3,8-9,11,16H,4-5,15H2,(H,17,18)(H,19,20)(H,21,22)/p-2 [NH3+]C(Cc1ccc2NC(CC(C([O-])=O)c2c1)C([O-])=O)C([O-])=O seed:cpd23265 QBBGWMASRQJPHL-UHFFFAOYSA-L MNXM10357 6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin C11H17N5O13P3 -3 520.2013 InChI=1S/C11H20N5O13P3/c1-4-7(14-6-8(13-4)15-10(12)16-9(6)18)11(2,19)5(17)3-27-31(23,24)29-32(25,26)28-30(20,21)22/h4-5,17,19H,3H2,1-2H3,(H,23,24)(H,25,26)(H2,20,21,22)(H4,12,13,15,16,18)/p-3 CC1Nc2[nH]c(=[NH2+])[nH+]c([O-])c2N=C1C(C)(O)C(O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O seed:cpd03667 SYGJNAREMBIOCC-UHFFFAOYSA-K MNXM10359 aflatoxin B1 triol C17H18O8 0 350.32 InChI=1S/C17H18O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4,8,11,18-19,21-22H,2-3,5-6H2,1H3 COc1cc(O)c(C(CO)C(O)CO)c2oc(=O)c3C(=O)CCc3c12 chebi:53108 OKGOPKLFGPTQFQ-UHFFFAOYSA-N MNXM10361 2-amino-5-methylphenol C7H9NO 0 123.1525 InChI=1S/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3 Cc1ccc(N)c(O)c1 seed:cpd25580 HCPJEHJGFKWRFM-UHFFFAOYSA-N MNXM10362 6-chloro-2-hydroxy-4-carboxymuconate-6-semialdehyde C7H3ClO6 -2 218.549 InChI=1S/C7H5ClO6/c8-5(10)2-3(6(11)12)1-4(9)7(13)14/h1-2,9H,(H,11,12)(H,13,14)/p-2/b3-2+,4-1- [H]\C(=C(\O)C([O-])=O)\C(=C(\[H])C(Cl)=O)\C([O-])=O seed:cpd22896 RCOPGPSOOZZYBB-NAOWAUKJSA-L MNXM10363 6-Hydroxykynurenic acid C10H6NO4 -1 204.1595 InChI=1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15)/p-1 Oc1ccc2[nH]c(cc(=O)c2c1)C([O-])=O chebi:2195 CQUUHDQRJWXDPY-UHFFFAOYSA-M MNXM10365 6-methoxy-3-methyl-2-all-trans-heptaprenyl-1,4-benzoquinol C43H66O3 0 630.9823 InChI=1S/C43H66O3/c1-32(2)17-11-18-33(3)19-12-20-34(4)21-13-22-35(5)23-14-24-36(6)25-15-26-37(7)27-16-28-38(8)29-30-40-39(9)41(44)31-42(46-10)43(40)45/h17,19,21,23,25,27,29,31,44-45H,11-16,18,20,22,24,26,28,30H2,1-10H3/b33-19+,34-21+,35-23+,36-25+,37-27+,38-29+ COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O chebi:84530 ROHKDMWQXDHLDY-HOHOQCMASA-N MNXM10366 6-methoxy-3-methyl-2-all-trans-nonaprenyl-1,4-benzoquinol C53H82O3 0 767.2164 InChI=1S/C53H82O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O chebi:84531 GLNRSJSLTUCXTP-IQSNHBBHSA-N MNXM10367 6-methyl-3-hydroxy-heptanoyl-ACP C19H35N2O9PRS -1 NA seed:cpd11551 MNXM10368 6-methyl-3-hydroxy-octanoyl-ACP C20H37N2O9PRS -1 NA seed:cpd11501 MNXM10369 6-methyl-3-oxo-heptanoyl-ACP C19H33N2O9PRS -1 NA seed:cpd11550 MNXM10370 6-methyl-3-oxo-octanoyl-ACP C20H35N2O9PRS -1 NA seed:cpd11500 MNXM10372 6-Methylthioguanosine monophosphate C11H14N5O7PS -2 391.298 InChI=1S/C11H16N5O7PS/c1-25-9-5-8(14-11(12)15-9)16(3-13-5)10-7(18)6(17)4(23-10)2-22-24(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1 CSc1nc(N)nc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:80614 QJRQZGPABIMRAZ-KQYNXXCUSA-L MNXM10373 1-aci-nitro-6-(methylsulfanyl)hexane C7H15NO2S 0 177.265 InChI=1S/C7H15NO2S/c1-11-7-5-3-2-4-6-8(9)10/h6H,2-5,7H2,1H3,(H,9,10) CSCCCCC\C=[N+](/O)[O-] metacyc:CPD-12395 JTDCVVYTRKWMAE-UHFFFAOYSA-N MNXM10374 6-methylthiohexyldesulfoglucosinolate C14H27NO6S2 0 369.497 InChI=1S/C14H27NO6S2/c1-22-7-5-3-2-4-6-10(15-20)23-14-13(19)12(18)11(17)9(8-16)21-14/h9,11-14,16-20H,2-8H2,1H3/b15-10-/t9-,11-,12+,13-,14?/m1/s1 [H][C@]1(CO)OC([H])(S\C(CCCCCCSC)=N/O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd26641 RTWFLPZWHKDFBK-APIGPYBRSA-N MNXM10376 (E)-1-(glycylcystein-S-yl)-6-(methylthio)-hexylhydroximate C12H23N3O4S2 0 337.459 InChI=1S/C12H23N3O4S2/c1-20-6-4-2-3-5-10(15-19)21-8-9(13)12(18)14-7-11(16)17/h9,19H,2-8,13H2,1H3,(H,14,18)(H,16,17)/b15-10+/t9-/m0/s1 CSCCCCC\C(SC[C@H]([NH3+])C(=O)NCC([O-])=O)=N/O metacyc:CPD-12397 NNTFOZKQHHVOHU-JLBUCRLOSA-N MNXM10377 6-methylthiohexylhydroximoyl-glutathione C17H29N4O7S2 -1 465.565 InChI=1S/C17H30N4O7S2/c1-29-8-4-2-3-5-14(21-28)30-10-12(16(25)19-9-15(23)24)20-13(22)7-6-11(18)17(26)27/h11-12,28H,2-10,18H2,1H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-1/b21-14+/t11-,12-/m0/s1 [H][C@]([NH3+])(CCC([O-])=[NH+][C@@]([H])(CS\C(CCCCCSC)=N\O)C([O-])=[NH+]CC([O-])=O)C([O-])=O seed:cpd23396 QUHKCUMRZNSHRI-VSDCOVJQSA-M MNXM10379 6-O-cis-keto-mycolyl-trehalose-6-phosphate C98H187O17P -2 1668.498 InChI=1S/C98H189O17P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-29-33-40-46-52-58-64-70-76-85(96(107)111-80-88-90(101)92(103)94(105)97(113-88)115-98-95(106)93(104)91(102)89(114-98)81-112-116(108,109)110)87(100)78-72-66-60-54-48-42-34-30-27-28-32-38-44-50-56-62-68-74-83-79-84(83)75-69-63-57-51-45-39-35-36-41-47-53-59-65-71-77-86(99)82(3)73-67-61-55-49-43-37-31-21-19-17-15-13-11-9-7-5-2/h82-85,87-95,97-98,100-106H,4-81H2,1-3H3,(H2,108,109,110)/p-2/t82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 [H]C(C)(CCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC1([H])CC1([H])CCCCCCCCCCCCCCCCCCC[C@@]([H])(O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@@]1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(COP([O-])([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd26589 ZLTUMIJWNAQHQS-WBSUMZSHSA-L MNXM10380 6-O-cis-keto-mycolyl-beta-D-mannopyranosyl-1-phosphoheptaprenol C127H234O12P -1 1984.184 InChI=1S/C127H235O12P/c1-12-14-16-18-20-22-24-26-28-30-31-32-33-34-37-41-48-54-60-66-72-78-102-119(126(133)136-108-122-123(130)124(131)125(132)127(138-122)139-140(134,135)137-106-105-115(10)98-86-97-114(9)96-85-95-113(8)94-84-93-112(7)92-83-91-111(6)90-82-89-110(5)88-81-87-109(3)4)121(129)104-80-74-68-62-56-50-42-38-35-36-40-46-52-58-64-70-76-100-117-107-118(117)101-77-71-65-59-53-47-43-44-49-55-61-67-73-79-103-120(128)116(11)99-75-69-63-57-51-45-39-29-27-25-23-21-19-17-15-13-2/h87,89,91,93,95,97,105,116-119,121-125,127,129-132H,12-86,88,90,92,94,96,98-104,106-108H2,1-11H3,(H,134,135)/p-1/b110-89+,111-91+,112-93+,113-95+,114-97+,115-105+/t116?,117?,118?,119?,121-,122-,123-,124+,125+,127-/m1/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])COP([O-])(=O)O[C@@]1([H])O[C@]([H])(COC(=O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCCCCCC2([H])CC2([H])CCCCCCCCCCCCCCCCC(=O)C([H])(C)CCCCCCCCCCCCCCCCCC)[C@@]([H])(O)[C@]([H])(O)[C@]1([H])O)=C(\C)CCC=C(C)C seed:cpd26564 FTCCDGNTXYYXNP-RPCFBLFISA-M MNXM10381 6-O-cis-methoxy-mycolyl-trehalose-6-phosphate C97H187O17P -2 1656.4873 InChI=1S/C97H189O17P/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-84(95(105)110-79-87-89(99)91(101)93(103)96(112-87)114-97-94(104)92(102)90(100)88(113-97)80-111-115(106,107)108)85(98)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-82-78-83(82)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-86(109-4)81(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h81-94,96-104H,5-80H2,1-4H3,(H2,106,107,108)/p-2/t81?,82?,83?,84?,85-,86?,87-,88-,89-,90-,91+,92+,93-,94-,96-,97-/m1/s1 [H]C(C)(CCCCCCCCCCCCCCCCCC)C([H])(CCCCCCCCCCCCCCCCC1([H])CC1([H])CCCCCCCCCCCCCCCCC[C@@]([H])(O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@@]1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(COP([O-])([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O)OC seed:cpd26587 NYSGJFYKJQFMRN-ZVNWTMLTSA-L MNXM10382 6-O-cis-methoxy-mycolyl-beta-D-mannopyranosyl-1-phosphoheptaprenol C126H234O12P -1 1972.1733 InChI=1S/C126H235O12P/c1-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-40-47-53-59-65-71-77-101-118(125(131)135-107-121-122(128)123(129)124(130)126(137-121)138-139(132,133)136-105-104-114(10)97-85-96-113(9)95-84-94-112(8)93-83-92-111(7)91-82-90-110(6)89-81-88-109(5)87-80-86-108(3)4)119(127)102-78-72-66-60-54-48-41-37-39-45-51-57-63-69-75-99-116-106-117(116)100-76-70-64-58-52-46-42-43-49-55-61-67-73-79-103-120(134-12)115(11)98-74-68-62-56-50-44-38-30-28-26-24-22-20-18-16-14-2/h86,88,90,92,94,96,104,115-124,126-130H,13-85,87,89,91,93,95,97-103,105-107H2,1-12H3,(H,132,133)/p-1/b109-88+,110-90+,111-92+,112-94+,113-96+,114-104+/t115?,116?,117?,118?,119-,120?,121-,122-,123+,124+,126-/m1/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])COP([O-])(=O)O[C@@]1([H])O[C@]([H])(COC(=O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCCCC2([H])CC2([H])CCCCCCCCCCCCCCCCC([H])(OC)C([H])(C)CCCCCCCCCCCCCCCCCC)[C@@]([H])(O)[C@]([H])(O)[C@]1([H])O)=C(\C)CCC=C(C)C seed:cpd26562 PJQBWOHRXQEQKM-RRWWVROBSA-M MNXM10383 6'-O-mycolyltrehalose-6'phosphate C90H171O16P -2 1540.286 InChI=1S/C90H173O16P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-34-38-42-50-56-62-68-78(88(98)102-72-80-82(92)84(94)86(96)89(104-80)106-90-87(97)85(95)83(93)81(105-90)73-103-107(99,100)101)79(91)69-63-57-51-43-39-35-31-33-37-41-47-53-59-65-75-71-77(75)67-61-55-49-45-44-48-54-60-66-76-70-74(76)64-58-52-46-40-36-32-29-20-18-16-14-12-10-8-6-4-2/h74-87,89-97H,3-73H2,1-2H3,(H2,99,100,101)/p-2/t74?,75?,76?,77?,78?,79-,80-,81-,82-,83-,84+,85+,86-,87-,89-,90-/m1/s1 CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:133317 GXOBNDAJNVBERI-BGZCIIMLSA-L MNXM10384 6-O-mycolyl-beta-D-mannopyranosyl-1-phosphoheptaprenol C119H218O11P -1 1855.9719 InChI=1S/C119H219O11P/c1-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-38-42-46-50-58-64-70-94-112(113(120)95-71-65-59-51-47-43-39-41-45-49-55-61-67-91-109-99-111(109)93-69-63-57-53-52-56-62-68-92-110-98-108(110)90-66-60-54-48-44-40-37-28-26-24-22-20-18-16-14-12-2)118(124)127-100-114-115(121)116(122)117(123)119(129-114)130-131(125,126)128-97-96-107(10)89-77-88-106(9)87-76-86-105(8)85-75-84-104(7)83-74-82-103(6)81-73-80-102(5)79-72-78-101(3)4/h78,80,82,84,86,88,96,108-117,119-123H,11-77,79,81,83,85,87,89-95,97-100H2,1-10H3,(H,125,126)/p-1/b102-80+,103-82+,104-84+,105-86+,106-88+,107-96+/t108?,109?,110?,111?,112?,113-,114-,115-,116+,117+,119-/m1/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])COP([O-])(=O)O[C@@]1([H])O[C@]([H])(COC(=O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCC2([H])CC2([H])CCCCCCCCCCC2([H])CC2([H])CCCCCCCCCCCCCCCCCC)[C@@]([H])(O)[C@]([H])(O)[C@]1([H])O)=C(\C)CCC=C(C)C seed:cpd26591 HBBSTOBYAYOIAG-WEXGCOGLSA-M MNXM10385 6-O-trans-keto-mycolyl-trehalose-6-phosphate C98H187O17P -2 1668.498 InChI=1S/C98H189O17P/c1-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-39-45-51-57-63-69-75-84(96(107)111-79-88-90(101)92(103)94(105)97(113-88)115-98-95(106)93(104)91(102)89(114-98)80-112-116(108,109)110)87(100)77-71-65-59-53-47-41-35-33-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-36-32-34-40-46-52-58-64-70-76-86(99)82(4)73-67-61-55-49-43-37-30-20-18-16-14-12-10-8-6-2/h81-85,87-95,97-98,100-106H,5-80H2,1-4H3,(H2,108,109,110)/p-2/t81?,82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 [H]C(C)(CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC([H])(C)C1([H])CC1([H])CCCCCCCCCCCCCCCC[C@@]([H])(O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@@]1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(COP([O-])([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd26590 WFTJPLICCFEYDD-UQWWGAJESA-L MNXM10386 6-O-trans-keto-mycolyl-beta-D-mannopyranosyl-1-phosphoheptaprenol C127H234O12P -1 1984.184 InChI=1S/C127H235O12P/c1-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-39-47-53-59-65-71-77-101-118(126(133)136-107-122-123(130)124(131)125(132)127(138-122)139-140(134,135)137-105-104-114(10)97-85-96-113(9)95-84-94-112(8)93-83-92-111(7)91-82-90-110(6)89-81-88-109(5)87-80-86-108(3)4)121(129)103-79-73-67-61-55-49-43-41-46-52-58-64-70-76-100-117-106-119(117)115(11)98-74-68-62-56-50-44-40-42-48-54-60-66-72-78-102-120(128)116(12)99-75-69-63-57-51-45-38-28-26-24-22-20-18-16-14-2/h86,88,90,92,94,96,104,115-119,121-125,127,129-132H,13-85,87,89,91,93,95,97-103,105-107H2,1-12H3,(H,134,135)/p-1/b109-88+,110-90+,111-92+,112-94+,113-96+,114-104+/t115?,116?,117?,118?,119?,121-,122-,123-,124+,125+,127-/m1/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])COP([O-])(=O)O[C@@]1([H])O[C@]([H])(COC(=O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCCC2([H])CC2([H])C([H])(C)CCCCCCCCCCCCCCCCC(=O)C([H])(C)CCCCCCCCCCCCCCCCC)[C@@]([H])(O)[C@]([H])(O)[C@]1([H])O)=C(\C)CCC=C(C)C seed:cpd26565 AZSAIEGAPPSBOH-UDBUZGKZSA-M MNXM10387 6-O-trans-methoxy-mycolyl-trehalose-6-phosphate C98H189O17P -2 1670.5139 InChI=1S/C98H191O17P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-39-45-51-57-63-69-75-84(96(106)111-79-88-90(100)92(102)94(104)97(113-88)115-98-95(105)93(103)91(101)89(114-98)80-112-116(107,108)109)86(99)76-70-64-58-52-46-40-35-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-37-34-41-47-53-59-65-71-77-87(110-5)82(4)73-67-61-55-49-43-36-32-23-21-19-17-15-13-11-9-7-2/h81-95,97-105H,6-80H2,1-5H3,(H2,107,108,109)/p-2/t81?,82?,83?,84?,85?,86-,87?,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 [H]C(C)(CCCCCCCCCCCCCCCCCC)C([H])(CCCCCCCCCCCCCCCC([H])(C)C1([H])CC1([H])CCCCCCCCCCCCCCC[C@@]([H])(O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@@]1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(COP([O-])([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O)OC seed:cpd26588 XLNAXSPACRJUAD-BZZONOHYSA-L MNXM10388 6-O-trans-methoxy-mycolyl-beta-D-mannopyranosyl-1-phosphoheptaprenol C127H236O12P -1 1986.1999 InChI=1S/C127H237O12P/c1-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-41-47-53-59-65-71-77-101-118(126(132)136-107-122-123(129)124(130)125(131)127(138-122)139-140(133,134)137-105-104-114(10)97-85-96-113(9)95-84-94-112(8)93-83-92-111(7)91-82-90-110(6)89-81-88-109(5)87-80-86-108(3)4)120(128)102-78-72-66-60-54-48-43-46-52-58-64-70-76-100-117-106-119(117)115(11)98-74-68-62-56-50-45-42-49-55-61-67-73-79-103-121(135-13)116(12)99-75-69-63-57-51-44-40-31-29-27-25-23-21-19-17-15-2/h86,88,90,92,94,96,104,115-125,127-131H,14-85,87,89,91,93,95,97-103,105-107H2,1-13H3,(H,133,134)/p-1/b109-88+,110-90+,111-92+,112-94+,113-96+,114-104+/t115?,116?,117?,118?,119?,120-,121?,122-,123-,124+,125+,127-/m1/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])COP([O-])(=O)O[C@@]1([H])O[C@]([H])(COC(=O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCC2([H])CC2([H])C([H])(C)CCCCCCCCCCCCCCCC([H])(OC)C([H])(C)CCCCCCCCCCCCCCCCCC)[C@@]([H])(O)[C@]([H])(O)[C@]1([H])O)=C(\C)CCC=C(C)C seed:cpd26563 GQSQYUYELIDBDZ-YFMHTUOESA-M MNXM10389 6-oxo-prostaglandin E1 C20H31O6 -1 367.4571 InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/p-1/b11-10+/t14-,16+,17+,18+/m0/s1 CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC([O-])=O chebi:134577 ROUDCKODIMKLNO-CTBSXBMHSA-M MNXM10391 6-Phosphogluco-Maltodextrins NA seed:cpd22191 MNXM10392 7',9'-cis-lycopene C40H56 0 536.8726 InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+ [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(\C)/C(/[H])=C(/[H])\C(\[H])=C(/C)CCC=C(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCC=C(C)C seed:cpd23378 OAIJSZIZWZSQBC-HBJBWGLZSA-N MNXM10393 7(8)-dihydrojusticidin B C21H18O6 0 366.364 InChI=1S/C21H18O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13H,5,9-10H2,1-2H3 COc1cc2CC3COC(=O)C3=C(c3ccc4OCOc4c3)c2cc1OC seed:cpd23894 TYNZRPOBMSNIAX-UHFFFAOYSA-N MNXM10394 7,12-Decaketide intermediate 1 C20H19O9SR 0 CC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cc(O)cc1CC(=O)CC(=O)CC(=O)S[*] chebi:81682 MNXM10395 7,12-Dimethylbenz[a]anthracene 5,6-oxide C20H16O 0 272.3404 InChI=1S/C20H16O/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19-20(18)21-19/h3-10,19-20H,1-2H3 Cc1c2C3OC3c3ccccc3-c2c(C)c2ccccc12 chebi:82590 HVGNLIKFFBYBQM-UHFFFAOYSA-N MNXM10397 7,8-dihydro-7-hydroxy-8S-glutathionylbenzo[a]pyrene C30H28N3O7S -1 574.625 InChI=1S/C30H29N3O7S/c31-21(30(39)40)9-11-24(34)33-22(29(38)32-13-25(35)36)14-41-23-10-8-18-19-7-6-16-3-1-2-15-4-5-17(27(19)26(15)16)12-20(18)28(23)37/h1-8,10,12,21-23,28,37H,9,11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/p-1/t21-,22-,23?,28?/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O)C(=O)NCC([O-])=O)C([O-])=O chebi:34479 GODDWIDSELPRPA-QMIJOYDGSA-M MNXM10398 7,8-Dihydro-beta-carotene C40H58 0 538.8885 InChI=1S/C40H58/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25,27H,15-16,23-24,26,28-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,31-17+,32-18+,33-21+,34-22+ C\C(CCC1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C chebi:80427 ZWHNFQQCBBBUHX-RQJQFHIYSA-N MNXM10399 7,8-dihydroneopterin 2'-phosphate C9H12N5O7P -2 333.1957 InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(2-15)21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1 Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](CO)OP([O-])([O-])=O chebi:72777 FBQANDYMCCZFCT-XINAWCOVSA-L MNXM10400 [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl 5-phosphate]-D-ribitol C25H35N6O12P -2 642.5533 InChI=1S/C25H37N6O12P/c1-10(17-11(2)28-22-18(29-17)23(37)31-25(26)30-22)27-13-5-3-12(4-6-13)7-14(32)19(34)15(33)8-41-24-21(36)20(35)16(43-24)9-42-44(38,39)40/h3-6,10-11,14-16,19-21,24,27,32-36H,7-9H2,1-2H3,(H2,38,39,40)(H4,26,28,30,31,37)/p-2/t10-,11+,14+,15-,16-,19+,20-,21-,24+/m1/s1 C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=Nc2c(N[C@H]1C)nc(N)[nH]c2=O metacyc:CPD-10770 WKBKOGZMQJTIED-IAYFEUEDSA-L MNXM10401 [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-(4-aminophenyl)-1-deoxy-5-[1-alpha -D- ribofuranosyl triphosphate]-D-ribitol C25H35N6O18P3 -4 800.4983 InChI=1S/C25H39N6O18P3/c1-10(17-11(2)28-22-18(29-17)23(37)31-25(26)30-22)27-13-5-3-12(4-6-13)7-14(32)19(34)15(33)8-45-24-21(36)20(35)16(47-24)9-46-51(41,42)49-52(43,44)48-50(38,39)40/h3-6,10-11,14-16,19-21,24,27,32-36H,7-9H2,1-2H3,(H,41,42)(H,43,44)(H2,38,39,40)(H4,26,28,30,31,37)/p-4/t10-,11+,14+,15-,16-,19+,20-,21-,24+/m1/s1 C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=Nc2c(N[C@H]1C)nc(N)[nH]c2=O metacyc:CPD-10771 VQNWNPAEGLRVCS-IAYFEUEDSA-J MNXM10402 [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-(4-aminophenyl)-1-deoxy-D-ribitol C20H28N6O5 0 432.4735 InChI=1S/C20H28N6O5/c1-9(15-10(2)23-18-16(24-15)19(31)26-20(21)25-18)22-12-5-3-11(4-6-12)7-13(28)17(30)14(29)8-27/h3-6,9-10,13-14,17,22,27-30H,7-8H2,1-2H3,(H4,21,23,25,26,31)/t9-,10+,13+,14-,17+/m1/s1 C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO)cc1)C1=Nc2c(N[C@H]1C)nc(N)[nH]c2=O metacyc:CPD-10768 DRRFDRHVSLHJGW-LBCWATLXSA-N MNXM10403 [1-(2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl)]ethyl-(4-aminophenyl)-1-deoxy-D-ribitol 5'-phosphate C20H27N6O8P -2 510.4386 InChI=1S/C20H29N6O8P/c1-9(15-10(2)23-18-16(24-15)19(30)26-20(21)25-18)22-12-5-3-11(4-6-12)7-13(27)17(29)14(28)8-34-35(31,32)33/h3-6,9-10,13-14,17,22,27-29H,7-8H2,1-2H3,(H2,31,32,33)(H4,21,23,25,26,30)/p-2/t9-,10+,13+,14-,17+/m1/s1 C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)cc1)C1=Nc2c(N[C@H]1C)nc(N)[nH]c2=O metacyc:CPD-10767 ZFQSHDINJYPMCG-LBCWATLXSA-L MNXM10404 7,9,12-Decaketide intermediate 1 C20H21O10SR 0 CC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)CC(=O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] chebi:81676 MNXM10405 7,9,12-Decaketide intermediate 2 C20H23O10SR 0 CC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)CC(O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] chebi:81677 MNXM10406 7,9,12-Decaketide intermediate 4 C21H23O10SR 0 CCC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)CC(=O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] chebi:81679 MNXM10407 7,9,12-Decaketide intermediate 5 C21H25O10SR 0 CCC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)CC(O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] chebi:81680 MNXM10408 7,9,12-Decaketide intermediate 6 C21H21O8SR 0 CCC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*] chebi:81681 MNXM10409 7,9,12-Octaketide intermediate 1 C16H17O8SR 0 CC(=O)CC(=O)C1C(=O)CC(=O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] chebi:81673 MNXM10410 7,9,12-Octaketide intermediate 2 C16H19O8SR 0 CC(=O)CC(=O)C1C(=O)CC(O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] chebi:81674 MNXM10411 7,9,12-Octaketide intermediate 3 C16H15O6SR 0 CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*] chebi:81675 MNXM10413 7-carboxy-3-hydroxyheptanoyl-coa C9H10O3 0 166 NA seed:cpd16650 MNXM10414 7-carboxy-3-oxoheptanoyl-coa C9H10O3 0 166 NA seed:cpd16651 MNXM10416 7-deoxyloganetate C10H13O4 -1 197.2084 InChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h4-6,8,10,13H,2-3H2,1H3,(H,11,12)/p-1/t5-,6+,8+,10+/m0/s1 [H][C@]12CC[C@H](C)[C@@]1([H])[C@H](O)OC=C2C([O-])=O chebi:76846 DKGYTSKPMLWLEI-FIZOKRMRSA-M MNXM10417 Ursocholate C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O chebi:81240 BHQCQFFYRZLCQQ-UTLSPDKDSA-M MNXM10419 7-hydroxy-2-indolinone-3-acetic acid C10H8NO4 -1 206.1754 InChI=1S/C10H9NO4/c12-7-3-1-2-5-6(4-8(13)14)10(15)11-9(5)7/h1-3,6,12H,4H2,(H,11,15)(H,13,14)/p-1 Oc1cccc2C(CC([O-])=O)C([O-])=[NH+]c12 seed:cpd22205 RBODBEHKWJZUBG-UHFFFAOYSA-M MNXM10420 7-hydroxy-4'5'-dimethoxyisoflavone C17H13O5 -1 297.2827 InChI=1S/C17H14O5/c1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19/h3-9,18H,1-2H3/p-1 COc1ccc(cc1OC)-c1coc2cc([O-])ccc2c1=O seed:cpd25721 VFZIJLPRJAQGFO-UHFFFAOYSA-M MNXM10421 7-Hydroxymethyl-12-methylbenz[a]anthracene C20H16O 0 272.3404 InChI=1S/C20H16O/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11,21H,12H2,1H3 Cc1c2ccccc2c(CO)c2ccc3ccccc3c12 chebi:82559 JCBBZYDVQJQMMB-UHFFFAOYSA-N MNXM10422 7-methyl-3-hydroxy-octanoyl-ACP C20H37N2O9PRS -1 NA seed:cpd11526 MNXM10423 7-methyl-3-oxo-octanoyl-ACP C20H35N2O9PRS -1 NA seed:cpd11525 MNXM10424 7-methyl-3-oxooctanoyl-CoA C30H46N7O18P3S -4 917.711 InChI=1S/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1 CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:15506 VAMSVBPIVXQTFY-FUEUKBNZSA-J MNXM10425 1-aci-nitro-7-(methylsulfanyl)heptane C8H17NO2S 0 191.291 InChI=1S/C8H17NO2S/c1-12-8-6-4-2-3-5-7-9(10)11/h7H,2-6,8H2,1H3,(H,10,11) CSCCCCCC\C=[N+](/O)[O-] metacyc:CPD-12398 KNGCMXYOIZUVFL-UHFFFAOYSA-N MNXM10426 7-Methylthioheptyl glucosinolate C15H28NO9S3 -1 462.58 InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/p-1/t10-,12-,13+,14-,15+/m1/s1 CSCCCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O chebi:80988 SJHVRBSHKTUXLG-LFHLZQBKSA-M MNXM10427 7-methylthioheptyldesulfoglucosinolate C15H29NO6S2 0 383.524 InChI=1S/C15H29NO6S2/c1-23-8-6-4-2-3-5-7-11(16-21)24-15-10(9-17)12(18)13(19)14(20)22-15/h10,12-15,17-21H,2-9H2,1H3/b16-11+ CSCCCCCCC\C(SC1OC(O)C(O)C(O)C1CO)=N/O seed:cpd26642 GZOKTRMVPWJPHB-LFIBNONCSA-N MNXM10428 (E)-1-(glycylcystein-S-yl)-7-(methylthio)-heptylhydroximate C13H25N3O4S2 0 351.485 InChI=1S/C13H25N3O4S2/c1-21-7-5-3-2-4-6-11(16-20)22-9-10(14)13(19)15-8-12(17)18/h10,20H,2-9,14H2,1H3,(H,15,19)(H,17,18)/b16-11+/t10-/m0/s1 CSCCCCCC\C(SC[C@H]([NH3+])C(=O)NCC([O-])=O)=N/O metacyc:CPD-12400 OLIVGXOVIZTTSI-ADHQNKHFSA-N MNXM10429 7-methylthioheptylhydroximoyl-glutathione C18H31N4O7S2 -1 479.592 InChI=1S/C18H32N4O7S2/c1-30-9-5-3-2-4-6-15(22-29)31-11-13(17(26)20-10-16(24)25)21-14(23)8-7-12(19)18(27)28/h12-13,29H,2-11,19H2,1H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-1/b22-15+/t12-,13-/m0/s1 [H][C@]([NH3+])(CCC([O-])=[NH+][C@@]([H])(CS\C(CCCCCCSC)=N\O)C([O-])=[NH+]CC([O-])=O)C([O-])=O seed:cpd23399 JOFREYGWDGCQDK-ZBXZNTBBSA-M MNXM10430 7-O-beta-D-glucosyl-7-hydroxyflavone C21H20O8 0 400.3787 InChI=1S/C21H20O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-9,17-22,24-26H,10H2/t17-,18-,19+,20-,21-/m1/s1 [H][C@]1(CO)O[C@@]([H])(Oc2ccc3c(c2)oc(cc3=O)-c2ccccc2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd25059 RZLRADQNIZRGRA-YMQHIKHWSA-N MNXM10431 7-Oxateasterone C28H48O5 0 464.6777 InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18-,19?,20?,21?,22?,23?,24+,25+,27+,28+/m0/s1 CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C chebi:81305 LLFIMDUWAVPJEJ-DFZGJWFWSA-N MNXM10432 7-Oxatyphasterol C28H48O5 0 464.6777 InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18+,19?,20?,21?,22?,23?,24+,25+,27+,28+/m0/s1 CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)C4C[C@H](O)CC[C@]4(C)C3CC[C@]12C chebi:81307 LLFIMDUWAVPJEJ-IPLAFFEMSA-N MNXM10434 7-oxosteroid chebi:47789 MNXM10435 7(1)-hydroxychlorophyll a C55H71MgN4O6 -1 908.481 InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-29,31-33,36,40,60H,1,13-24,26,30H2,2-11H3,(H-,56,57,58,59,62);/q-2;+2/p-1/b34-25+;/t32-,33-,36+,40+;/m1./s1 CCC1=C(CO)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2 chebi:83377 GTDBMSHAERJYQW-YKKLGNEQSA-M MNXM10437 7alpha,24-dihydroxycholest-4-en-3-one C27H44O3 0 416.6365 InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C chebi:48701 LFFHZNXDGBQZCO-XGEBBOSUSA-N MNXM10438 7alpha,25-dihydroxy-4-cholesten-3-one C27H44O3 0 416.6365 InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h15,17,20-24,29-30H,6-14,16H2,1-5H3/t17-,20-,21+,22+,23-,24+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O chebi:81013 POUKDTOWHPHYQU-HENOKILYSA-N MNXM10439 7alpha-hydroxypregnenolone C21H32O3 0 332.477 InChI=1S/C21H32O3/c1-12(22)15-4-5-16-19-17(7-9-21(15,16)3)20(2)8-6-14(23)10-13(20)11-18(19)24/h11,14-19,23-24H,4-10H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1 [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C=C2C[C@@H](O)CC[C@]12C chebi:81467 UEWNVBNIVGLQPG-XXHSLLPRSA-N MNXM10441 Eaflatoxin C17H12O7 0 NA bigg:eaflatoxin NA MNXM10443 8-D-Olivosyl-landomycin C25H24O9 0 468.4527 InChI=1S/C25H24O9/c1-9-5-11-7-14(28)20-22(18(11)13(27)6-9)25(32)19-12(26)3-4-16(21(19)24(20)31)34-17-8-15(29)23(30)10(2)33-17/h3-6,10,14-15,17,23,26-30H,7-8H2,1-2H3/t10-,14-,15-,17+,23-/m1/s1 C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12 chebi:81954 KFUXKXHMNCBEOS-XNZPQWAXSA-N MNXM10444 8-hydroxy-(+)-delta-cadinene C15H24O 0 220.3505 InChI=1S/C15H24O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7,9,12-14,16H,5-6,8H2,1-4H3/t12-,13-,14?/m1/s1 [H]C1(O)CC(C)=C[C@@]2([H])C1=C(C)CC[C@]2([H])C(C)C seed:cpd25716 NOCUZOKOOMNRCW-ZFXTZCCVSA-N MNXM10445 4-hydroxy-8-methoxyquinaldic acid C11H8NO4 -1 218.1861 InChI=1S/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)/p-1 COc1cccc2c(O)cc(nc12)C([O-])=O chebi:2323 BXZSKDOPGDPDEG-UHFFFAOYSA-M MNXM10446 8-methyl-3-hydroxy-decanoyl-ACP C22H41N2O9PRS -1 NA seed:cpd11505 MNXM10447 8-methyl-3-hydroxy-nonanoyl-ACP C21H39N2O9PRS -1 NA seed:cpd11555 MNXM10448 8-methyl-3-oxo-decanoyl-ACP C22H39N2O9PRS -1 NA seed:cpd11504 MNXM10449 8-methyl-3-oxo-nonanoyl-ACP C21H37N2O9PRS -1 NA seed:cpd11554 MNXM10451 8-methyltetraphene-1,5,6,11,12-pentol C19H14O5 0 322.3115 InChI=1S/C19H14O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-7,20-24H,1H3 Cc1cc(O)c2c(c1)cc(O)c1c(O)c3c(O)cccc3c(O)c21 seed:cpd23656 QJAAWKOYOVZDJF-UHFFFAOYSA-N MNXM10452 1-aci-nitro-8-(methylsulfanyl)octane C9H19NO2S 0 205.318 InChI=1S/C9H19NO2S/c1-13-9-7-5-3-2-4-6-8-10(11)12/h8H,2-7,9H2,1H3,(H,11,12) CSCCCCCCC\C=[N+](/O)[O-] metacyc:CPD-12401 LXZOOYJPYFVQFL-UHFFFAOYSA-N MNXM10453 8-Methylthiooctyl glucosinolate C16H30NO9S3 -1 476.606 InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/p-1/t11-,13-,14+,15-,16+/m1/s1 CSCCCCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O chebi:80989 CWOJBEDMJKZKAB-JZYAIQKZSA-M MNXM10454 8-methylthiooctyldesulfoglucosinolate C16H31NO6S2 0 397.55 InChI=1S/C16H31NO6S2/c1-24-9-7-5-3-2-4-6-8-12(17-22)25-16-15(21)14(20)13(19)11(10-18)23-16/h11,13-16,18-22H,2-10H2,1H3/b17-12+/t11-,13-,14+,15-,16+/m1/s1 [H][C@]1(CO)O[C@@]([H])(S\C(CCCCCCCCSC)=N\O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd26643 JXHZTRXZIXRIDX-STPBKMPXSA-N MNXM10455 (E)-1-(glycylcystein-S-yl)-8-(methylthio)-octylhydroximate C14H27N3O4S2 0 365.512 InChI=1S/C14H27N3O4S2/c1-22-8-6-4-2-3-5-7-12(17-21)23-10-11(15)14(20)16-9-13(18)19/h11,21H,2-10,15H2,1H3,(H,16,20)(H,18,19)/b17-12+/t11-/m0/s1 CSCCCCCCC\C(SC[C@H]([NH3+])C(=O)NCC([O-])=O)=N/O metacyc:CPD-12403 AFUUQIYPOMVOTN-GBTTUNCCSA-N MNXM10456 (E)-1-(glutathione-S-yl)-8-(methylthio)-octylhydroximate C19H33N4O7S2 -1 493.618 InChI=1S/C19H34N4O7S2/c1-31-10-6-4-2-3-5-7-16(23-30)32-12-14(18(27)21-11-17(25)26)22-15(24)9-8-13(20)19(28)29/h13-14,30H,2-12,20H2,1H3,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/p-1/b23-16+/t13-,14-/m0/s1 CSCCCCCCC\C(SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)=N/O metacyc:CPD-12402 BTIMTMCNIPNGRC-BMSRQDKOSA-M MNXM10457 9'-cis-neurosporene C40H58 0 538.8885 InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30- [H]\C(CC\C(C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCC=C(C)C)=C(\C)CCC=C(C)C seed:cpd23377 ATCICVFRSJQYDV-NMDVFZMRSA-N MNXM10458 9R-hydroperoxy(5Z,7E,11Z,14Z)-eicosatetraenoate C20H31O4 -1 335.4583 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/p-1/b7-6-,11-9-,13-10-,17-14+/t19-/m1/s1 CCCCC\C=C/C\C=C/C[C@@H](OO)\C=C\C=C/CCCC([O-])=O chebi:77913 LIYCOTUUWOESJK-AZFZJQGOSA-M MNXM10460 9,10-anthraquinone C14H8O2 0 208.2121 InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H O=C1c2ccccc2C(=O)c2ccccc12 chebi:40448 RZVHIXYEVGDQDX-UHFFFAOYSA-N MNXM10462 9,10-Dihydroxybenzo[a]pyrene C20H12O2 0 284.3081 InChI=1S/C20H12O2/c21-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(18(13)17(11)12)19(14)20(16)22/h1-10,21-22H Oc1ccc2cc3ccc4cccc5ccc(c2c1O)c3c45 chebi:81629 UMJIZEKULDXYAK-UHFFFAOYSA-N MNXM10463 9,10-epoxy-10,12Z-octadecadienoate C18H29O3 -1 293.4216 InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,13,17H,2-6,8-9,11-12,14-15H2,1H3,(H,19,20)/p-1/b10-7-,16-13- CCCCC\C=C/C=C1\OC1CCCCCCCC([O-])=O metacyc:CPD-8681 LVVCDOSOKGYQFY-XCRWTIQCSA-M MNXM10465 9(10)-EpODE C18H29O3 -1 293.4216 InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,16-17H,2,5-6,8-9,11-15H2,1H3,(H,19,20)/p-1/b4-3-,10-7- CC\C=C/C\C=C/CC1OC1CCCCCCCC([O-])=O chebi:88441 JTEGNNHWOIJBJZ-ZJSQCTGTSA-M MNXM10466 (9Z,12Z,15Z)-hexadecatrienoyl-CoA C37H56N7O17P3S -4 995.866 InChI=1S/C37H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4,6-7,9-10,24-26,30-32,36,47-48H,1,5,8,11-23H2,2-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\C=C/C\C=C/CC=C chebi:85914 JDKLSTJMXDRYAJ-PCRJDALTSA-J MNXM10467 (9Z,12Z)-hexadecadienoyl-CoA C37H58N7O17P3S -4 997.882 InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-7,9-10,24-26,30-32,36,47-48H,4-5,8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1 CCC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:76552 CQXSJFXWARGOBE-PCRJDALTSA-J MNXM10468 9,14-Decaketide intermediate 1 C20H17O8SR 0 CC(=O)CC(=O)c1c(CC(=O)CC(=O)CC(=O)S[*])cc2cc(O)cc(O)c2c1O chebi:81683 MNXM10469 9-carboxy-3-hydroxynonanoyl-coa NA seed:cpd16605 MNXM10470 9-carboxy-3-oxononanoyl-coa NA seed:cpd16606 MNXM10471 Decanedioyl-CoA C31H47N7O19P3S -5 946.729 InChI=1S/C31H52N7O19P3S/c1-31(2,26(44)29(45)34-12-11-20(39)33-13-14-61-22(42)10-8-6-4-3-5-7-9-21(40)41)16-54-60(51,52)57-59(49,50)53-15-19-25(56-58(46,47)48)24(43)30(55-19)38-18-37-23-27(32)35-17-36-28(23)38/h17-19,24-26,30,43-44H,3-16H2,1-2H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t19-,24-,25-,26+,30-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC([O-])=O chebi:76316 JZXNELIZHJCEFA-PVMJKYSESA-I MNXM10472 9-cis-retinoate C20H27O2 -1 299.4277 InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8-,16-14+ C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C([O-])=O chebi:78630 SHGAZHPCJJPHSC-ZVCIMWCZSA-M MNXM10473 9-Hydroxybenzo[a]pyrene-4,5-oxide C20H12O2 0 284.3081 InChI=1S/C20H12O2/c21-12-6-4-11-8-16-18-13(15(11)9-12)7-5-10-2-1-3-14(17(10)18)19-20(16)22-19/h1-9,19-21H Oc1ccc2cc3C4OC4c4cccc5ccc(c2c1)c3c45 chebi:34513 QMJJLPWCBGOGAF-UHFFFAOYSA-N MNXM10474 9-methyl-3-hydroxy-decanoyl-ACP C22H41N2O9PRS -1 NA seed:cpd11530 MNXM10475 9-methyl-3-oxo-decanoyl-ACP C22H39N2O9PRS -1 NA seed:cpd11529 MNXM10476 1-aci-nitro-9-(methylsulfanyl)nonane C10H21NO2S 0 219.344 InChI=1S/C10H21NO2S/c1-14-10-8-6-4-2-3-5-7-9-11(12)13/h9H,2-8,10H2,1H3,(H,12,13) CSCCCCCCCC\C=[N+](\O)[O-] metacyc:CPD-12404 YNGGFUNKMBPTPS-UHFFFAOYSA-N MNXM10477 (E)-1-(glycylcystein-S-yl)-9-(methylthio)-nonylhydroximate C15H29N3O4S2 0 379.538 InChI=1S/C15H29N3O4S2/c1-23-9-7-5-3-2-4-6-8-13(18-22)24-11-12(16)15(21)17-10-14(19)20/h12,22H,2-11,16H2,1H3,(H,17,21)(H,19,20)/b18-13-/t12-/m0/s1 CSCCCCCCCC\C(SC[C@H]([NH3+])C(=O)NCC([O-])=O)=N\O metacyc:CPD-12406 XYOACNDOMQSCCR-JYRXDZGKSA-N MNXM10478 (E)-1-(glutathione-S-yl)-9-(methylthio)-nonylhydroximate C20H35N4O7S2 -1 507.645 InChI=1S/C20H36N4O7S2/c1-32-11-7-5-3-2-4-6-8-17(24-31)33-13-15(19(28)22-12-18(26)27)23-16(25)10-9-14(21)20(29)30/h14-15,31H,2-13,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/p-1/b24-17+/t14-,15-/m0/s1 CSCCCCCCCC\C(SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)=N/O metacyc:CPD-12405 GPZLPQNMTKAECU-KWBVRPRRSA-M MNXM10481 9alpha-hydroxy-androst-4-ene-3,17-dione C19H26O3 0 302.4079 InChI=1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h11,14-15,22H,3-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1(O)[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:85549 SNMVJSSWZSJOGL-PLOWYNNNSA-N MNXM10482 [(1R,2R,3S,4S)-4-{5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl}-2,3-dihydroxycyclopentyl]methyl phosphate C12H11N4O8P -2 370.2126 InChI=1S/C12H13N4O8P/c13-1-5-2-16(10-7(5)11(19)15-4-14-10)12-9(18)8(17)6(24-12)3-23-25(20,21)22/h2,4,6,8-9,12,17-18H,3H2,(H,14,15,19)(H2,20,21,22)/p-2/t6-,8-,9-,12+/m1/s1 [H][C@]1(COP([O-])([O-])=O)O[C@]([H])(n2cc(C#N)c3c(O)ncnc23)[C@]([H])(O)[C@]1([H])O seed:cpd23736 SLSLAOAWXDQJRN-PPSWKLDYSA-L MNXM10483 [1-(2-amino-4-methylpentanamido)ethenyl]phosphonate C8H17N2O4P 0 236.2053 InChI=1S/C8H17N2O4P/c1-5(2)4-7(9)8(11)10-6(3)15(12,13)14/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H2,12,13,14) CC(C)CC([NH3+])C([O-])=[NH+]C(=C)P(O)([O-])=O seed:cpd23666 SYMOEISBFNBXFQ-UHFFFAOYSA-N MNXM10484 [4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-en-1-yl] methanol C15H24O 0 220.3505 InChI=1S/C15H24O/c1-15(2)9-3-4-14(10-15)13-7-5-12(11-16)6-8-13/h4-5,13,16H,3,6-11H2,1-2H3 CC1(C)CCC=C(C1)C1CCC(CO)=CC1 seed:cpd23970 TWLSWZMXZCBDMX-UHFFFAOYSA-N MNXM10485 [[Hydroxymethylglutaryl-CoA reductase (NADPH)]kinase] NA seed:cpd12604 MNXM10491 [RNA polymerase] NA seed:cpd12436 MNXM10492 Protein glycin-2-yl radical C3H3N2O2R2 0 [H][C](NC([*])=O)C(=O)N[*] kegg:C05312 MNXM10502 Cyanophycin NA seed:cpd26760 MNXM10503 [L-Asp(4-L-Arg)]n+1 C10H19N5O5(C10H17N5O4)n InChI=1S/C20H36N10O9/c21-9(7-13(31)28-10(16(34)35)3-1-5-26-19(22)23)15(33)30-12(18(38)39)8-14(32)29-11(17(36)37)4-2-6-27-20(24)25/h9-12H,1-8,21H2,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)(H,38,39)(H4,22,23,26)(H4,24,25,27)/t9?,10-,11-,12?/m0/s1 NA seed:cpd20961 NA MNXM10505 cyanophycin primer-L-aspartate C34H57N16O16 -1 945.9145 InChI=1S/C34H58N16O16/c35-14(10-21(51)45-15(28(59)60)4-1-7-42-32(36)37)25(56)48-18(11-22(52)46-16(29(61)62)5-2-8-43-33(38)39)26(57)49-19(27(58)50-20(31(65)66)13-24(54)55)12-23(53)47-17(30(63)64)6-3-9-44-34(40)41/h14-20H,1-13,35H2,(H,45,51)(H,46,52)(H,47,53)(H,48,56)(H,49,57)(H,50,58)(H,54,55)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H4,36,37,42)(H4,38,39,43)(H4,40,41,44)/p-1/t14-,15-,16-,17-,18-,19-,20-/m0/s1 NC(=[NH2+])NCCC[C@H](NC(=O)C[C@H]([NH3+])C(=O)N[C@@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C(=O)N[C@@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C(=O)N[C@@H](CC([O-])=O)C([O-])=O)C([O-])=O metacyc:CPD-14417 XGIYQBSRCUVADZ-RBZZARIASA-M MNXM10518 [Tyrosine-3-monoxygenase] NA seed:cpd12363 MNXM10521 21-hydroxy steroid chebi:35344 MNXM10525 a beta-ketoacyl-CoA(n) NA seed:cpd16127 MNXM10529 Saccharomyces cerevisiae mating pheromon a factor NA seed:cpd22779 MNXM10532 a L-3-hydroxyacyl-CoA(n) NA seed:cpd16131 MNXM10535 a peptidoglycan dimer (E. faeciums) C141H234N22O47P2 0 3051.4334 InChI=1S/C141H234N22O47P2/c1-75(2)39-29-40-76(3)41-30-42-77(4)43-31-44-78(5)45-32-46-79(6)47-33-48-80(7)49-34-50-81(8)51-35-52-82(9)53-36-54-83(10)55-37-56-84(11)57-38-58-85(12)65-68-199-211(195,196)210-212(197,198)209-141-115(159-97(24)171)123(201-93(20)133(188)151-89(16)131(186)163-101(127(147)182)62-64-109(173)161-103(60-26-28-67-149-111(175)70-99(143)125(145)180)135(190)153-87(14)129(184)155-91(18)137(193)194)121(107(74-167)205-141)208-139-113(157-95(22)169)118(178)119(105(72-165)203-139)206-140-114(158-96(23)170)122(120(106(73-166)204-140)207-138-112(156-94(21)168)117(177)116(176)104(71-164)202-138)200-92(19)132(187)150-88(15)130(185)162-100(126(146)181)61-63-108(172)160-102(59-25-27-66-148-110(174)69-98(142)124(144)179)134(189)152-86(13)128(183)154-90(17)136(191)192/h39,41,43,45,47,49,51,53,55,57,65,86-93,98-107,112-123,138-141,164-167,176-178H,25-38,40,42,44,46,48,50,52,54,56,58-64,66-74,142-143H2,1-24H3,(H2,144,179)(H2,145,180)(H2,146,181)(H2,147,182)(H,148,174)(H,149,175)(H,150,187)(H,151,188)(H,152,189)(H,153,190)(H,154,183)(H,155,184)(H,156,168)(H,157,169)(H,158,170)(H,159,171)(H,160,172)(H,161,173)(H,162,185)(H,163,186)(H,191,192)(H,193,194)(H,195,196)(H,197,198)/b76-41+,77-43+,78-45-,79-47-,80-49-,81-51-,82-53-,83-55-,84-57-,85-65-/t86-,87-,88-,89-,90?,91?,92+,93+,98-,99+,100+,101+,102-,103-,104+,105+,106+,107+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,138+,139+,140+,141+/m0/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@]([H])(O[C@]([H])(C)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCCCN=C(O)C[C@]([H])(N)C(O)=N)C(O)=N[C@@]([H])(C)C(O)=NC([H])(C)C(O)=O)C(O)=N)[C@@]3([H])N=C(C)O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O[C@]([H])(C)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCCCN=C(O)C[C@@]([H])(N)C(O)=N)C(O)=N[C@@]([H])(C)C(O)=NC([H])(C)C(O)=O)C(O)=N)[C@@]1([H])N=C(C)O)=C(\C)CCC=C(C)C seed:cpd23345 MCSKGNVEEFRWNJ-QCZQNIDJSA-N MNXM10536 a peptidoglycan dimer (meso-diaminopimelate containing) C135H214N16O49P2 -6 2907.1723 InChI=1S/C135H220N16O49P2/c1-71(2)37-25-38-72(3)39-26-40-73(4)41-27-42-74(5)43-28-44-75(6)45-29-46-76(7)47-30-48-77(8)49-31-50-78(9)51-32-52-79(10)53-33-54-80(11)55-34-56-81(12)65-66-189-201(185,186)200-202(187,188)199-135-109(147-93(24)159)117(191-89(20)123(170)139-85(16)121(168)151-99(131(183)184)62-64-105(161)149-97(60-36-58-95(137)129(179)180)125(172)141-83(14)119(166)143-87(18)127(175)176)115(103(70-155)195-135)198-133-107(145-91(22)157)112(164)113(101(68-153)193-133)196-134-108(146-92(23)158)116(114(102(69-154)194-134)197-132-106(144-90(21)156)111(163)110(162)100(67-152)192-132)190-88(19)122(169)138-84(15)120(167)150-98(130(181)182)61-63-104(160)148-96(59-35-57-94(136)128(177)178)124(171)140-82(13)118(165)142-86(17)126(173)174/h37,39,41,43,45,47,49,51,53,55,65,82-89,94-103,106-117,132-135,152-155,162-164H,25-36,38,40,42,44,46,48,50,52,54,56-64,66-70,136-137H2,1-24H3,(H,138,169)(H,139,170)(H,140,171)(H,141,172)(H,142,165)(H,143,166)(H,144,156)(H,145,157)(H,146,158)(H,147,159)(H,148,160)(H,149,161)(H,150,167)(H,151,168)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)/p-6/b72-39+,73-41+,74-43-,75-45-,76-47-,77-49-,78-51-,79-53-,80-55-,81-65-/t82-,83-,84+,85+,86-,87-,88-,89-,94-,95-,96+,97+,98-,99-,100-,101-,102-,103-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,132+,133+,134-,135-/m1/s1 C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O metacyc:CPD-12231 YCEYFMFATQTSRQ-CLOLGSKGSA-H MNXM10537 a peptidoglycan dimer (S. aureus) C153H250N28O53P2 -2 3391.7265 InChI=1S/C153H252N28O53P2/c1-83(2)39-29-40-84(3)41-30-42-85(4)43-31-44-86(5)45-32-46-87(6)47-33-48-88(7)49-34-50-89(8)51-35-52-90(9)53-36-54-91(10)55-37-56-92(11)57-38-58-93(12)65-68-223-235(219,220)234-236(221,222)233-153-129(177-105(24)189)137(225-101(20)145(212)169-97(16)143(210)181-107(139(157)206)62-64-115(191)179-109(147(214)171-95(14)141(208)173-99(18)149(217)218)60-26-28-67-159-119(195)72-163-123(199)76-167-125(201)78-165-121(197)74-161-117(193)70-155)135(113(82-185)229-153)232-151-127(175-103(22)187)132(204)133(111(80-183)227-151)230-152-128(176-104(23)188)136(134(112(81-184)228-152)231-150-126(174-102(21)186)131(203)130(202)110(79-182)226-150)224-100(19)144(211)168-96(15)142(209)180-106(138(156)205)61-63-114(190)178-108(146(213)170-94(13)140(207)172-98(17)148(215)216)59-25-27-66-158-118(194)71-162-122(198)75-166-124(200)77-164-120(196)73-160-116(192)69-154/h39,41,43,45,47,49,51,53,55,57,65,94-101,106-113,126-137,150-153,182-185,202-204H,25-38,40,42,44,46,48,50,52,54,56,58-64,66-82,154-155H2,1-24H3,(H2,156,205)(H2,157,206)(H,158,194)(H,159,195)(H,160,192)(H,161,193)(H,162,198)(H,163,199)(H,164,196)(H,165,197)(H,166,200)(H,167,201)(H,168,211)(H,169,212)(H,170,213)(H,171,214)(H,172,207)(H,173,208)(H,174,186)(H,175,187)(H,176,188)(H,177,189)(H,178,190)(H,179,191)(H,180,209)(H,181,210)(H,215,216)(H,217,218)(H,219,220)(H,221,222)/p-2/b84-41+,85-43+,86-45-,87-47-,88-49-,89-51-,90-53-,91-55-,92-57-,93-65-/t94-,95-,96+,97+,98-,99-,100-,101-,106-,107-,108+,109+,110-,111-,112-,113-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,150+,151+,152-,153-/m1/s1 C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C(N)=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O metacyc:CPD-12259 YDLQGHNIONNLSM-SHGYSNKBSA-L MNXM10538 a peptidoglycan dimer (tetrapeptide) C135H224N20O45P2 0 2909.2776 InChI=1S/C135H224N20O45P2/c1-73(2)37-27-38-74(3)39-28-40-75(4)41-29-42-76(5)43-30-44-77(6)45-31-46-78(7)47-32-48-79(8)49-33-50-80(9)51-34-52-81(10)53-35-54-82(11)55-36-56-83(12)63-66-189-201(185,186)200-202(187,188)199-135-111(151-93(22)163)119(191-89(18)127(178)145-85(14)125(176)155-97(123(141)174)60-62-105(165)153-99(129(180)147-87(16)131(183)184)58-24-26-65-143-107(167)68-95(137)121(139)172)117(103(72-159)195-135)198-133-109(149-91(20)161)114(170)115(101(70-157)193-133)196-134-110(150-92(21)162)118(116(102(71-158)194-134)197-132-108(148-90(19)160)113(169)112(168)100(69-156)192-132)190-88(17)126(177)144-84(13)124(175)154-96(122(140)173)59-61-104(164)152-98(128(179)146-86(15)130(181)182)57-23-25-64-142-106(166)67-94(136)120(138)171/h37,39,41,43,45,47,49,51,53,55,63,84-89,94-103,108-119,132-135,156-159,168-170H,23-36,38,40,42,44,46,48,50,52,54,56-62,64-72,136-137H2,1-22H3,(H2,138,171)(H2,139,172)(H2,140,173)(H2,141,174)(H,142,166)(H,143,167)(H,144,177)(H,145,178)(H,146,179)(H,147,180)(H,148,160)(H,149,161)(H,150,162)(H,151,163)(H,152,164)(H,153,165)(H,154,175)(H,155,176)(H,181,182)(H,183,184)(H,185,186)(H,187,188)/b74-39+,75-41+,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-63-/t84-,85-,86-,87-,88+,89+,94-,95+,96+,97+,98-,99-,100+,101+,102+,103+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,132+,133+,134+,135+/m0/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@]([H])(O[C@]([H])(C)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCCCN=C(O)C[C@]([H])(N)C(O)=N)C(O)=N[C@@]([H])(C)C(O)=O)C(O)=N)[C@@]3([H])N=C(C)O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O[C@]([H])(C)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCCCN=C(O)C[C@@]([H])(N)C(O)=N)C(O)=N[C@@]([H])(C)C(O)=O)C(O)=N)[C@@]1([H])N=C(C)O)=C(\C)CCC=C(C)C seed:cpd23343 KTCCOELKQOPTAU-HVDVMIFYSA-N MNXM10540 a trans-enoyl-CoA(n) NA seed:cpd16132 MNXM10548 a beta-D-glucuronoside C6H8O7R -1 O[C@@H]1[C@@H](O)[C@H](O[*])O[C@@H]([C@H]1O)C([O-])=O chebi:83411 MNXM10551 acetohydroxybutyrate 0 NA seed:cpd16794 MNXM10555 Acetylated Alginate C14H18O13 0 NA seed:cpd17074 MNXM10559 aclacinomycin N C42H55NO15 0 813.8838 InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC chebi:77991 CPUWOKRFRYWIHK-BPPBZOKFSA-N MNXM10560 aclacinomycin S C36H45NO13 0 699.7414 InChI=1S/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/t15-,16-,20-,22-,23-,24-,25-,29-,30+,34+,36+/m0/s1 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC chebi:78303 DNZPQXXGAMXDHH-FCNQEGBTSA-N MNXM10561 aclacinomycin T C30H35NO10 0 569.5996 InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17-,19-,20-,24-,25+,30+/m0/s1 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC chebi:77979 LJZPVWKMAYDYAS-QKKPTTNWSA-N MNXM10562 aclacinomycin A C42H53NO15 0 811.8679 InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC chebi:77980 USZYSDMBJDPRIF-SVEJIMAYSA-N MNXM10563 aconitine C34H48NO11 1 646.7445 InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/p+1/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1 [H][C@@]12C[C@@]3(O)[C@H](OC(=O)c4ccccc4)[C@]1([H])[C@](OC(C)=O)([C@@H](O)[C@@H]3OC)[C@@]1([H])[C@H](OC)[C@@]3([H])[C@]22C1[NH+](CC)C[C@]3(COC)[C@H](O)C[C@@H]2OC chebi:2430 XFSBVAOIAHNAPC-XTHSEXKGSA-O MNXM10564 acronycine C20H19NO3 0 321.3698 InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3 COc1cc2OC(C)(C)C=Cc2c2n(C)c3ccccc3c(=O)c12 chebi:2437 SMPZPKRDRQOOHT-UHFFFAOYSA-N MNXM10566 actinidine C10H13N 0 147.2169 InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1 C[C@H]1CCc2c1cncc2C chebi:2443 ZHQQRIUYLMXDPP-ZETCQYMHSA-N MNXM10567 actinomycin chebi:15369 MNXM10571 Actinorhodin-Intermediate-2 NA seed:cpd22298 MNXM10572 Actinorhodin-Intermediate-3 NA seed:cpd22299 MNXM10576 'Activated' tRNA NA seed:cpd12083 MNXM10579 acyclovir C8H11N5O3 0 225.2046 InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) Nc1nc2n(COCCO)cnc2c(=O)[nH]1 chebi:2453 MKUXAQIIEYXACX-UHFFFAOYSA-N MNXM10580 acyl phosphatidylinositol mannoside tetra-mannose (tuberculosis) C84H154O34P -1 1737 NA seed:cpd15918 MNXM10581 acyl-ACP(n) NA seed:cpd16134 MNXM10582 acyl-ACP(n+2) NA seed:cpd16208 MNXM10583 [Protein]-S-(long-chain-acyl)-L-cysteine C7H9N2O3SR3 0 [*]CCC(=O)SC[C@H](NC([*])=O)C(=O)N[*] kegg:C03371 MNXM10585 acylglycerol chebi:47778 MNXM10586 acylglycerol 3-phosphate NA seed:cpd16212 MNXM10588 adamantanone C10H14O 0 150.2176 InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2 O=C1C2CC3CC(C2)CC1C3 chebi:40611 IYKFYARMMIESOX-UHFFFAOYSA-N MNXM10599 ADP-D-glucose NA seed:cpd16136 MNXM10602 ADP-sugar chebi:35239 MNXM10603 ADPaldose chebi:17193 MNXM10605 aflatoxin M1 C17H12O7 0 328.273 InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1 [H][C@]12OC=C[C@@]1(O)c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12 chebi:78576 MJBWDEQAUQTVKK-IAGOWNOFSA-N MNXM10606 afrormosin C17H13O5 -1 297.2827 InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3/p-1 COc1ccc(cc1)-c1coc2cc([O-])c(OC)cc2c1=O chebi:2506 KJGPBYUQZLUKLL-UHFFFAOYSA-M MNXM10607 agaropentaose C30H48O24 0 792.6877 InChI=1S/C30H48O24/c31-1-6-11(34)14(37)15(38)27(47-6)51-20-9-4-44-24(20)19(42)30(50-9)54-23-13(36)8(3-33)48-28(17(23)40)52-21-10-5-45-25(21)18(41)29(49-10)53-22-12(35)7(2-32)46-26(43)16(22)39/h6-43H,1-5H2/t6-,7-,8-,9+,10+,11+,12+,13+,14+,15-,16-,17-,18+,19+,20-,21-,22+,23+,24+,25+,26-,27+,28+,29+,30+/m1/s1 [H][C@]12CO[C@]([H])([C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@]([H])(O[C@@]1([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]3([H])[C@]4([H])CO[C@@]3([H])[C@]([H])(O)[C@]([H])(O[C@]3([H])[C@@]([H])(O)[C@]([H])(O)O[C@]([H])(CO)[C@]3([H])O)O4)[C@]1([H])O)O2 seed:cpd23876 YKYIBFHYGKNHKT-XNHDDFGWSA-N MNXM10608 agarose C12H20O10(C12H18O9)n 0 chebi:2511 MNXM10609 agarotriose C18H30O15 0 486.4218 InChI=1S/C18H30O15/c19-1-4-7(21)9(23)10(24)17(30-4)32-13-6-3-28-15(13)12(26)18(31-6)33-14-8(22)5(2-20)29-16(27)11(14)25/h4-27H,1-3H2/t4-,5-,6+,7+,8+,9+,10-,11-,12+,13-,14+,15+,16-,17+,18+/m1/s1 [H][C@]12CO[C@]([H])([C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@]([H])(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O)O[C@]([H])(CO)[C@]1([H])O)O2 seed:cpd23869 VPMAFOPPEUEPNR-YFARQLEDSA-N MNXM10611 ajugose C36H62O31 0 990.8589 InChI=1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+/m1/s1 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O chebi:28554 NCIHJQNXRKJRMJ-HKJJPIHFSA-N MNXM10613 alangimarckine C29H39N3O3 2 477.6372 InChI=1S/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/p+2/t17-,18-,24+,25-/m0/s1 [H][C@]1(C[C@@]2([H])[NH2+]CCc3c2[nH]c2ccccc32)C[C@]2([H])[NH+](CCc3c(O)c(OC)c(OC)cc23)C[C@@H]1CC chebi:2536 BZIKDLPHKDIUHH-PCYHDRSOSA-P MNXM10615 Alcoifosfamide C7H17Cl2N2O3P 0 279.101 InChI=1S/C7H17Cl2N2O3P/c8-2-4-10-15(13,11-5-3-9)14-7-1-6-12/h12H,1-7H2,(H2,10,11,13) OCCCOP(=O)(NCCCl)NCCCl chebi:80565 JOAQXFLTMDRBOD-UHFFFAOYSA-N MNXM10616 Alcophosphamide C7H17Cl2N2O3P 0 279.101 InChI=1S/C7H17Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h12H,1-7H2,(H2,10,13) NP(=O)(OCCCO)N(CCCl)CCCl chebi:80559 BZGFIGVSVQRQBJ-UHFFFAOYSA-N MNXM10620 aldosterone hemiacetal C21H28O5 0 360.444 InChI=1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15+,17-,18+,19?,20-,21+/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H]3C[C@]12C(O)O3)C(=O)CO chebi:30834 QUQBHBRVKLEOEI-UBWIUKTRSA-N MNXM10622 Aliphatic-Alpha-Omega-Diamines NA seed:cpd22325 MNXM10623 Aliphatic-S-hydroxynitriles NA seed:cpd22331 MNXM10625 alkene chebi:32878 MNXM10629 all-trans-18-Hydroxyretinoic acid C20H27O3 -1 315.4271 InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(14-21)9-6-12-20(18,3)4/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/p-1/b8-5+,11-10+,15-7+,16-13+ C\C(\C=C\C1=C(CO)CCCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O chebi:80657 XSJOIRFEYHJNAW-FCKHSPHMSA-M MNXM10631 all-trans-4-dihydroxyretinoate C20H27O3 -1 315.4271 InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+,15-13+ C\C(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O chebi:134178 KGUMXGDKXYTTEY-FRCNGJHJSA-M MNXM10632 all-trans-5,6-Epoxyretinoic acid C20H27O3 -1 315.4271 InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/p-1/b9-6+,13-10+,15-8+,16-14+ C\C(\C=C\C12OC1(C)CCCC2(C)C)=C/C=C/C(/C)=C/C([O-])=O chebi:80658 KEEHJLBAOLGBJZ-WEDZBJJJSA-M MNXM10635 alliin zwitterion C6H11NO3S 0 177.221 InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1 [NH3+][C@@H](C[S@@](=O)CC=C)C([O-])=O chebi:132987 XUHLIQGRKRUKPH-DYEAUMGKSA-N MNXM10637 allopurinol C5H4N4O 0 136.1115 InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) Oc1ncnc2[nH]ncc12 chebi:40279 OFCNXPDARWKPPY-UHFFFAOYSA-N MNXM10640 2-iminio-3-(indol-3-yl)propanoate C11H10N2O2 0 202.2093 InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15) [O-]C(=O)C(=[NH2+])Cc1c[nH]c2ccccc12 chebi:59193 LKYWXXAVLLVJAS-UHFFFAOYSA-N MNXM10642 alpha-(1,2-Dihydroxyethyl)-1,2,3,4-tetrahydro-7-hydroxy-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-acetaldehyde C17H15O8 -1 347.2967 InChI=1S/C17H16O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4-5,8,11,19,21-22H,2-3,6H2,1H3/p-1 COc1cc([O-])c(C(C=O)C(O)CO)c2oc(=O)c3C(=O)CCc3c12 chebi:82583 PRZJYJAOZVCBCB-UHFFFAOYSA-M MNXM10644 alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol C9H13N3O2 0 195.2184 InChI=1S/C9H13N3O2/c13-9(4-2-6-11-12-14)8-3-1-5-10-7-8/h1,3,5,7,9,13H,2,4,6H2,(H,11,14) O\N=N\CCCC(O)c1cccnc1 chebi:82575 QCCXEQGBFPINIY-UHFFFAOYSA-N MNXM10645 alpha-[3-[(Hydroxymethyl)nitrosoamino]propyl]-3-pyridinemethanol C10H15N3O3 0 225.2444 InChI=1S/C10H15N3O3/c14-8-13(12-16)6-2-4-10(15)9-3-1-5-11-7-9/h1,3,5,7,10,14-15H,2,4,6,8H2 OCN(CCCC(O)c1cccnc1)N=O chebi:82574 UNFLQLWCJOTOPA-UHFFFAOYSA-N MNXM10647 alpha-Aminoadipate carrier protein LysW C5H8NO4R NA seed:cpd21125 MNXM10650 alpha-D-Galactosyl-1,3-D-galactosylbeta-1,4-N-acetylglucosaminyl glycopeptide chebi:28347 MNXM10651 alpha-D-Galp-(1->3)-alpha-D-GalpNAc C14H25NO11 0 383.3484 InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14-/m1/s1 CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chebi:60944 HMQPEDMEOBLSQB-ZUQMCDMZSA-N MNXM10652 alpha-D-glucosyl-(1->3)-D-mannopyranose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11?,12-/m1/s1 OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:52996 QIGJYVCQYDKYDW-WVUQMAKNSA-N MNXM10654 G1m8mpdol U C1785H2940N20O670P20 NA bigg:g1m8mpdol_U NA MNXM10656 alpha-D-Hexose 6-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2?,3?,4?,5?,6-/m0/s1 [H][C@]1(O)OC([H])(COP([O-])([O-])=O)C([H])(O)C([H])(O)C1([H])O seed:cpd02340 NBSCHQHZLSJFNQ-IHVYINHVSA-L MNXM10659 M1mpdol U C1305H2140N20O270P20 NA bigg:m1mpdol_U NA MNXM10663 alpha-Fluoro-beta-alanine C3H6FNO2 0 107.0836 InChI=1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7) [NH3+]CC(F)C([O-])=O chebi:80626 OJQNRNQELNLWHH-UHFFFAOYSA-N MNXM10666 alpha-Hydroxy-N-desmethyltamoxifen C25H28NO2 1 374.4948 InChI=1S/C25H27NO2/c1-19(27)24(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-13-15-23(16-14-22)28-18-17-26-2/h3-16,19,26-27H,17-18H2,1-2H3/p+1/b25-24- C[NH2+]CCOc1ccc(cc1)C(=C(\C(C)O)c1ccccc1)\c1ccccc1 chebi:80557 GREXPZNIZPCGIV-IZHYLOQSSA-O MNXM10667 Alpha-hydroxyphytoceramides NA seed:cpd22362 MNXM10668 alpha-Hydroxytamoxifen C26H30NO2 1 388.5214 InChI=1S/C26H29NO2/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-27(2)3/h4-17,20,28H,18-19H2,1-3H3/p+1/b26-25- CC(O)C(=C(/c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)\c1ccccc1 chebi:80553 BPHFBQJMFWCHGH-QPLCGJKRSA-O MNXM10669 alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[4-P-L-Ara4N]-lipid A C115H207N3O42P2 -4 2365.8187 InChI=1S/C115H211N3O42P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(129)150-83(66-60-54-48-42-35-29-23-17-11-5)72-96(131)154-108-98(118-92(127)71-82(65-59-53-47-41-34-28-22-16-10-4)149-93(128)67-61-55-49-43-36-30-24-18-12-6)109(147-78-89-102(135)107(153-95(130)70-81(122)64-58-52-46-40-33-27-21-15-9-3)97(110(151-89)159-161(141,142)143)117-91(126)69-80(121)63-57-51-45-39-32-26-20-14-8-2)152-90(106(108)158-162(144,145)160-111-103(136)99(132)84(116)77-146-111)79-148-114(112(137)138)74-88(101(134)105(156-114)87(125)76-120)155-115(113(139)140)73-85(123)100(133)104(157-115)86(124)75-119/h80-90,97-111,119-125,132-136H,7-79,116H2,1-6H3,(H,117,126)(H,118,127)(H,137,138)(H,139,140)(H,144,145)(H2,141,142,143)/p-4/t80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,97-,98-,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,114-,115-/m1/s1 [H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(O[C@@]4(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O4)[C@]([H])(O)CO)C([O-])=O)[C@@]([H])(O)[C@]([H])(O3)[C@]([H])(O)CO)C([O-])=O)[C@@]([H])(OP([O-])(=O)O[C@@]3([H])OC[C@]([H])([NH3+])[C@]([H])(O)[C@@]3([H])O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])[NH+]=C([O-])C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP([O-])([O-])=O)[C@]1([H])[NH+]=C([O-])C[C@]([H])(O)CCCCCCCCCCC seed:cpd21130 LXMYMRJTVHRJDS-QKIYZXJESA-J MNXM10671 alpha-L-Fucosyl-1,2-beta-D-galactosyl-R C12H21O10R 0 NA seed:cpd12552 MNXM10672 alpha-meroacyl-1-ACP-2-cyclopropane-rings C65H123N2O8PRS -1 NA seed:cpd16905 MNXM10673 alpha-meroacyl-1-AMP C64H115N5O8P -1 1112 NA seed:cpd16906 MNXM10674 alpha-meroacyl-1-mycolate-ppm C91H174O14P2 -2 1552 NA seed:cpd16900 MNXM10675 alpha-meroacyl-3-ACP-2-cyclopropane-rings C64H121N2O8PRS -1 NA seed:cpd16907 MNXM10676 alpha-meroacyl-3-AMP C63H113N5O8P -1 1098 NA seed:cpd16908 MNXM10680 alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-glycoprotein C25H40N2O19R -1 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:10311 MNXM10681 alpha-phellandrene C10H16 0 136.234 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3 CC(C)C1CC=C(C)C=C1 chebi:50035 OGLDWXZKYODSOB-UHFFFAOYSA-N MNXM10684 alpha-tocotrienol C29H44O2 0 424.6585 InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 chebi:33270 RZFHLOLGZPDCHJ-XZXLULOTSA-N MNXM10685 alpha1-trehalose-monomyclolate-phosphate C92H176O16P -1 1567 NA seed:cpd16902 MNXM10688 Amino-Hydroxybenzoyl-Acps NA seed:cpd22370 MNXM10689 Aminoacyl-L-methionine NA seed:cpd12731 MNXM10691 AMINOMETHYLDIHYDROLIPOYL-GCVH NA seed:cpd22271 MNXM10692 aminopyrrolnitrin C10H8Cl2N2 0 227.09 InChI=1S/C10H8Cl2N2/c11-8-3-1-2-6(10(8)13)7-4-14-5-9(7)12/h1-5,14H,13H2 Nc1c(Cl)cccc1-c1c[nH]cc1Cl chebi:85786 RWAXAHFFXZKMPA-UHFFFAOYSA-N MNXM10699 an 11beta-hydroxysteroid chebi:35346 MNXM10700 an acyl-CoA(n) NA seed:cpd16130 MNXM10708 Anatabine C10H13N2 1 161.2231 InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/p+1/t10-/m0/s1 [H][C@]1(CC=CC[NH2+]1)c1cccnc1 chebi:2705 SOPPBXUYQGUQHE-JTQLQIEISA-O MNXM10709 Anatalline C15H18N3 1 240.323 InChI=1S/C15H17N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-4,6-7,10-12,15,18H,5,8-9H2/p+1 C1CC(CC([NH2+]1)c1cccnc1)c1cccnc1 chebi:31211 COWQBMIVVHLMNO-UHFFFAOYSA-O MNXM10710 Angiotensin I C62H89N17O14 0 1296.4756 InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C([O-])=O chebi:2718 ORWYRWWVDCYOMK-HBZPZAIKSA-N MNXM10712 Epinorgalanthamine C11H16NO3 1 210.2491 InChI=1S/C11H15NO3/c1-14-9-5-7-3-4-12-6-8(7)10(13)11(9)15-2/h5,12-13H,3-4,6H2,1-2H3/p+1 COc1cc2CC[NH2+]Cc2c(O)c1OC chebi:31543 DVQVXTPSJBCBJI-UHFFFAOYSA-O MNXM10713 Anhalonine C13H20NO3 1 238.3023 InChI=1S/C13H19NO3/c1-8-11-9(5-6-14-8)7-10(15-2)12(16-3)13(11)17-4/h7-8,14H,5-6H2,1-4H3/p+1 COc1cc2CC[NH2+]C(C)c2c(OC)c1OC chebi:80670 VMFUYWSNWQYUTG-UHFFFAOYSA-O MNXM10714 Anhydrochlortetracycline C22H21ClN2O7 0 460.864 InChI=1S/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,16,26-28,32H,6H2,1-3H3,(H2,24,31)/t9-,16-,22-/m0/s1 [H][C@@]12Cc3c(C)c4c(Cl)ccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C chebi:81648 NICZYMKKWKYGHT-BAQLRCJTSA-N MNXM10716 Ansamitocinoside P-3 C37H51ClN2O14 0 783.259 InChI=1S/C37H51ClN2O14/c1-17(2)34(46)53-26-14-27(42)40(33-31(45)30(44)29(43)24(16-41)51-33)21-12-20(13-22(49-6)28(21)38)11-18(3)9-8-10-25(50-7)37(48)15-23(52-35(47)39-37)19(4)32-36(26,5)54-32/h8-10,12-13,17,19,23-26,29-33,41,43-45,48H,11,14-16H2,1-7H3,(H,39,47)/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30+,31-,32+,33-,36+,37+/m1/s1 [H]/C1=C([H])\[C@@]([H])(OC)[C@@]2(O)C[C@]([H])(OC([O-])=[NH+]2)[C@@]([H])(C)[C@]2([H])O[C@@]2(C)[C@]([H])(CC(=O)N(c2cc(C\C(C)=C\1/[H])cc(OC)c2Cl)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)C(C)C seed:cpd21372 ULDWTSQHEYEWRZ-CBEYZXOKSA-N MNXM10717 anteisopentadecanoic acid C15H29O2 -1 241.3901 InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1 CCC(C)CCCCCCCCCCC([O-])=O chebi:39251 XKLJLHAPJBUBNL-UHFFFAOYSA-M MNXM10718 an anthocyanidin 3-O-(6-O-malonyl-beta-D-glucoside) C24H20O13R2 0 O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@@H]1O chebi:84163 MNXM10719 Anthocyanin 3'-O-beta-D-glucoside C21H21O7 1 385.3867 InChI=1S/C21H21O7/c22-11-16-17(23)18(24)19(25)21(28-16)27-15-10-13-8-4-5-9-14(13)26-20(15)12-6-2-1-3-7-12/h1-10,16-19,21-25H,11H2/q+1/t16-,17-,18+,19-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2cc3ccccc3[o+]c2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:79976 MEQJMMBFNYEOGP-GQUPQBGVSA-N MNXM10720 Antipyrene C11H12N2O 0 NA bigg:antipyrene NA MNXM10722 APC C33H38N4O8 0 618.6768 InChI=1S/C33H38N4O8/c1-3-21-22-15-20(45-32(42)36-13-10-19(11-14-36)34-12-6-5-7-28(38)39)8-9-26(22)35-29-23(21)17-37-27(29)16-25-24(30(37)40)18-44-31(41)33(25,43)4-2/h8-9,15-16,19,34,43H,3-7,10-14,17-18H2,1-2H3,(H,38,39)/t33-/m0/s1 CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(CC3)[NH2+]CCCCC([O-])=O)cc12 chebi:80551 BSVVZICJFYZDJJ-XIFFEERXSA-N MNXM10723 Aphidicol-15-ene C20H32 0 272.4681 InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h8,15-17H,5-7,9-13H2,1-4H3/t15-,16-,17-,19-,20-/m0/s1 [H][C@]12C[C@H]3C[C@]1(CC=C3C)[C@@]1(C)CCCC(C)(C)[C@]1([H])CC2 chebi:29517 OQLQRDAXEXXZKZ-TXTPUJOMSA-N MNXM10724 apo-4'-lycopenal C35H46O 0 482.7391 InChI=1S/C35H46O/c1-29(2)16-11-19-32(5)22-14-25-33(6)23-12-20-30(3)17-9-10-18-31(4)21-13-24-34(7)26-15-27-35(8)28-36/h9-10,12-18,20-28H,11,19H2,1-8H3/b10-9+,20-12+,21-13+,25-14+,26-15+,30-17+,31-18+,32-22+,33-23+,34-24+,35-27+ [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)C=O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCC=C(C)C seed:cpd23649 QPKNTQUMMSIKLQ-YMWARTTESA-N MNXM10725 apo-4'-lycopenoate C35H45O2 -1 497.7311 InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/p-1/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+ [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)C([O-])=O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCC=C(C)C seed:cpd23650 AWXQRWPOQLJGPZ-MTXADBHRSA-M MNXM10726 APO-CITRATE-LYASE NA seed:cpd22279 MNXM10729 Apoferritin chebi:2784 MNXM10730 Aporhodopsins NA seed:cpd22384 MNXM10731 App-his-tRNAs NA seed:cpd22385 MNXM10733 arabinan-arabinofuranose-galactofuranosyl(30)-rhamanosyl-N-acetylglucosamyl-undecaprenyl diphosphate (M tb) C938H1525NO722P2 -2 24409 NA seed:cpd15929 MNXM10734 arabinoxylan C40H64O32R8 0 O[C@@H]1[C@@H](O)[C@H](-*)OC[C@H]1O-*.OC[C@@H]1O[C@@H](O[C@H]2[C@H](-*)OC[C@@H](O-*)[C@@H]2O)[C@H](O)[C@H]1O.OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](-*)OC[C@H]2O-*)[C@H](O)[C@H]1O.OC[C@@H]1O[C@@H](O[C@H]2[C@H](-*)OC[C@@H](O-*)[C@@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O chebi:28427 MNXM10735 AIP C49H81O14P2 -3 956.1082 InChI=1S/C49H84O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h17-18,21-22,25-26,29-30,43-53H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-,44-,45-,46+,47+,48+,49-/m0/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])COC[C@@]([H])(COP([O-])(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@@]1([H])O)OC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)=C(\C)CCC=C(C)C seed:cpd23144 MVYILDHASNXKNO-IAPFVRBOSA-K MNXM10739 aromatic alcohol chebi:33854 MNXM10742 (+)-artemisinic alcohol C15H24O 0 220.3505 InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8,11,13-16H,3-7,9H2,1-2H3/t11-,13+,14+,15+/m1/s1 [H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)CO chebi:64783 CZSSHKCZSDDOAH-UNQGMJICSA-N MNXM10743 an arylamine C6H2NR5 0 Nc1c(*)c(*)c(*)c(*)c1* metacyc:Aryl-Amines MNXM10747 Angiotensin (1-9) chebi:80128 MNXM10750 asperuloside C18H22O11 0 414.3607 InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1 [H][C@]12OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]([H])(C(COC(C)=O)=C1)[C@]23[H] chebi:2881 IBIPGYWNOBGEMH-DILZHRMZSA-N MNXM10751 Astaxanthin diester C42H50O6R2 0 C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@H](CC1(C)C)OC([*])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)OC([*])=O chebi:80527 MNXM10752 Auramycinone C21H18O8 0 398.3628 InChI=1S/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,28H,7H2,1-2H3/t12-,16-,21+/m0/s1 COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@@]1(C)O chebi:31244 WCKNDRCJQZCZLO-LBJGKRIESA-N MNXM10753 auricolate C22H39O3 -1 351.5438 InChI=1S/C22H40O3/c1-4-5-6-13-16-21(23)18-20(3)19(2)15-12-10-8-7-9-11-14-17-22(24)25/h5-6,21,23H,4,7-18H2,1-3H3,(H,24,25)/p-1/b6-5-,20-19- [H]\C(CC)=C(/[H])CCC(O)C\C(C)=C(\C)CCCCCCCCCC([O-])=O seed:cpd23285 XTJZWXWDOCJQTN-DTHJDAIJSA-M MNXM10754 avenastenone C29H46O 0 410.6749 InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22,25-27H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,25-,26+,27+,28+,29-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C metacyc:CPD-12915 XHRPJMCAEXVFFM-KADTVRCUSA-N MNXM10755 Avermectin A1a C49H74O14 0 887.1035 InChI=1S/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46,50,52H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26?,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,48+,49+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(O4)O[C@H](C(C)CC)[C@@H](C)C=C5)OC(=O)[C@H](C=C(C)[C@H]1OC)[C@@]23O chebi:29522 AFSHKCWTGFDXJR-BWFQMGBFSA-N MNXM10756 Avermectin A1b C48H72O14 0 873.0769 InChI=1S/C48H72O14/c1-25(2)41-28(5)17-18-47(62-41)23-34-20-33(61-47)16-15-27(4)42(59-39-22-37(53-10)44(31(8)57-39)60-38-21-36(52-9)40(49)30(7)56-38)26(3)13-12-14-32-24-55-45-43(54-11)29(6)19-35(46(50)58-34)48(32,45)51/h12-15,17-19,25-26,28,30-31,33-45,49,51H,16,20-24H2,1-11H3/b13-12+,27-15+,32-14+/t26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,47+,48+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(O4)O[C@H](C(C)C)[C@@H](C)C=C5)OC(=O)[C@H](C=C(C)[C@H]1OC)[C@@]23O chebi:29525 MNRHCELBXZARFX-OVBDMLLUSA-N MNXM10757 Avermectin A2a C49H76O15 0 905.1187 InChI=1S/C49H76O15/c1-12-25(2)43-29(6)36(50)23-48(64-43)22-34-19-33(63-48)17-16-27(4)42(61-40-21-38(55-10)45(31(8)59-40)62-39-20-37(54-9)41(51)30(7)58-39)26(3)14-13-15-32-24-57-46-44(56-11)28(5)18-35(47(52)60-34)49(32,46)53/h13-16,18,25-26,29-31,33-46,50-51,53H,12,17,19-24H2,1-11H3/b14-13+,27-16+,32-15+/t25?,26-,29-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,48-,49+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@H](O5)C(C)CC)O4)OC(=O)[C@H](C=C(C)[C@H]1OC)[C@@]23O chebi:29528 JVGWUGTWQIAGHJ-DFAYUBCLSA-N MNXM10758 Avermectin A2b C48H74O15 0 891.0922 InChI=1S/C48H74O15/c1-24(2)41-28(6)35(49)22-47(63-41)21-33-18-32(62-47)16-15-26(4)42(60-39-20-37(54-10)44(30(8)58-39)61-38-19-36(53-9)40(50)29(7)57-38)25(3)13-12-14-31-23-56-45-43(55-11)27(5)17-34(46(51)59-33)48(31,45)52/h12-15,17,24-25,28-30,32-45,49-50,52H,16,18-23H2,1-11H3/b13-12+,26-15+,31-14+/t25-,28-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,47-,48+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@H](O5)C(C)C)O4)OC(=O)[C@H](C=C(C)[C@H]1OC)[C@@]23O chebi:29531 QUTFLJHOCPQPEW-WUSILSRKSA-N MNXM10760 avermectin B1b C47H70O14 0 859.0503 InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@H](C[C@]5(O4)O[C@]([H])(C(C)C)[C@@H](C)C=C5)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O chebi:29537 ZFUKERYTFURFGA-PVVXTEPVSA-N MNXM10761 Avermectin B2a C48H74O15 0 891.0922 InChI=1S/C48H74O15/c1-11-24(2)43-28(6)35(49)22-47(63-43)21-33-18-32(62-47)16-15-26(4)42(25(3)13-12-14-31-23-56-45-40(50)27(5)17-34(46(52)59-33)48(31,45)53)60-39-20-37(55-10)44(30(8)58-39)61-38-19-36(54-9)41(51)29(7)57-38/h12-15,17,24-25,28-30,32-45,49-51,53H,11,16,18-23H2,1-10H3/b13-12+,26-15+,31-14+/t24?,25-,28-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47-,48+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@H](O5)C(C)CC)O4)OC(=O)[C@H](C=C(C)[C@H]1O)[C@@]23O chebi:29540 CWGATOJEFAKFBK-QJDTYEMPSA-N MNXM10762 Avermectin B2b C47H72O15 0 877.0656 InChI=1S/C47H72O15/c1-23(2)41-27(6)34(48)21-46(62-41)20-32-17-31(61-46)15-14-25(4)42(24(3)12-11-13-30-22-55-44-39(49)26(5)16-33(45(51)58-32)47(30,44)52)59-38-19-36(54-10)43(29(8)57-38)60-37-18-35(53-9)40(50)28(7)56-37/h11-14,16,23-24,27-29,31-44,48-50,52H,15,17-22H2,1-10H3/b12-11+,25-14+,30-13+/t24-,27-,28-,29-,31+,32-,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46-,47+/m0/s1 [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@H](O5)C(C)C)O4)OC(=O)[C@H](C=C(C)[C@H]1O)[C@@]23O chebi:29543 ZPAKHHSWIYDSBJ-YAGODIQJSA-N MNXM10763 azadirachtin A C35H44O16 0 720.7143 InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1 [H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@@H]2OC[C@@]3([C@@H](C[C@H](OC(=O)C(\C)=C\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC chebi:2942 FTNJWQUOZFUQQJ-NDAWSKJSSA-N MNXM10764 azathioprine C9H7N7O2S 0 277.263 InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) Cn1cnc(c1Sc1ncnc2nc[nH]c12)[N+]([O-])=O chebi:2948 LMEKQMALGUDUQG-UHFFFAOYSA-N MNXM10765 a 3-hydroxy cis delta5-dodecenoyl-[acp] NA seed:cpd28378 MNXM10766 a 3-oxo-cis-delta5-dodecenoyl-[acp] NA seed:cpd28379 MNXM10767 baccharis oxide C30H50O 0 426.7174 InChI=1S/C30H50O/c1-21(2)10-9-14-26(5)16-18-28(7)23-12-11-22-25(3,4)24-13-15-30(22,31-24)29(23,8)19-17-27(28,6)20-26/h10,22-24H,9,11-20H2,1-8H3/t22-,23+,24-,26+,27-,28+,29+,30+/m0/s1 [H][C@@]12CC[C@@]3([H])[C@@](C)(CC[C@@]4(C)C[C@](C)(CCC=C(C)C)CC[C@]34C)[C@@]11CC[C@H](O1)C2(C)C chebi:63463 FPGOBAVTXMFTQR-LXERUMJASA-N MNXM10768 bacitracin chebi:28669 MNXM10770 bacteriochlorophyllide a C35H34MgN4O6 -2 630.974 InChI=1S/C35H37N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,19-20H,8-10H2,1-7H3,(H3,36,37,38,39,40,41,42,43);/q-1;+2/p-3/t14-,15+,19-,20+;/m1./s1 CC[C@@H]1[C@@H](C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C(C)=O)c1=C2 chebi:90795 JFXNCOJBSRTSND-PFKXLOMBSA-K MNXM10771 Bacteriochlorophyllide b C35H34MgN4O6 0 630.973 InChI=1S/C35H36N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h8,11-15,20,31H,9-10H2,1-7H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-2/b19-8-;/t14?,15-,20-,31+;/m0./s1 COC(=O)[C@H]1C(=O)c2c(C)\c3=C\C4=N\C(=C/c5c(C(C)=O)c(C)c6\C=C7/N=C([C@@H](CCC(O)=O)[C@@H]7C)C1=c2n3[Mg]n56)\C(C)/C/4=C/C chebi:81547 PHSJREAVLQHRMS-QKPRITNQSA-L MNXM10772 a bacteriochlorophyllide c C32H29MgN4O4R2 -1 CC(O)c1c(C)c2=C(C)C3=[N+]4C([C@@H](CCC([O-])=O)[C@@H]3C)=C3CC(=O)c5c([*])c6C=C7C(C[*])=C(C)C8=[N+]7[Mg--]4(n6c35)n2c1=C8 chebi:90965 MNXM10775 BCAA-dehydrogenase-2MB-DH-lipoyl C13H23O2S2R NA seed:cpd22415 MNXM10776 BCAA-dehydrogenase-2MP-DH-lipoyl C12H21O2S2R NA seed:cpd22416 MNXM10777 BCAA-dehydrogenase-3MB-DH-lipoyl C13H23O2S2R NA seed:cpd22417 MNXM10778 BCCP-biotin-monomers NA seed:cpd22420 MNXM10779 Behenoyl-ACPs NA seed:cpd22441 MNXM10780 docosanoyl-CoA C43H74N7O17P3S -4 1086.073 InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/t32-,36-,37-,38+,42-/m1/s1 CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:65059 NDDZLVOCGALPLR-GNSUAQHMSA-J MNXM10781 benzo[a]pyrene diol epoxide I C20H14O3 0 302.3234 InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H OC1C2OC2c2c(cc3ccc4cccc5ccc2c3c45)C1O chebi:30614 DQEPMTIXHXSFOR-UHFFFAOYSA-N MNXM10782 Benzo[a]pyrene-11,12-epoxide C20H12O 0 268.3087 InChI=1S/C20H12O/c1-2-6-14-12(4-1)10-13-9-8-11-5-3-7-15-16(11)17(13)18(14)20-19(15)21-20/h1-10,19-20H O1C2C1c1c3ccccc3cc3ccc4cccc2c4c13 chebi:81637 ISBWKKKMLFVMHH-UHFFFAOYSA-N MNXM10783 Benzo[a]pyrene-cis-11,12-dihydrodiol C20H14O2 0 286.324 InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,19-22H/t19-,20+/m1/s1 O[C@H]1[C@@H](O)c2c3ccccc3cc3ccc4cccc1c4c23 chebi:81635 SGHZUKBSLLOHPU-UXHICEINSA-N MNXM10784 Benzo[a]pyrene-cis-4,5-dihydrodiol C20H14O2 0 286.324 InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(19)22)18(14)17(11)15/h1-10,19-22H/t19-,20+/m1/s1 O[C@H]1[C@@H](O)c2cc3ccccc3c3ccc4cccc1c4c23 chebi:81621 OYOQHRXJXXTZII-UXHICEINSA-N MNXM10785 Benzo[a]pyrene-cis-9,10-dihydrodiol C20H14O2 0 286.324 InChI=1S/C20H14O2/c21-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(18(13)17(11)12)19(14)20(16)22/h1-10,16,20-22H/t16-,20-/m1/s1 O[C@@H]1C=Cc2cc3ccc4cccc5ccc(c2[C@@H]1O)c3c45 chebi:81627 GHARBPKRUUKTCI-OXQOHEQNSA-N MNXM10786 Benzo[a]pyrene-trans-11,12-dihydrodiol C20H14O2 0 286.324 InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,19-22H/t19-,20-/m1/s1 O[C@H]1[C@H](O)c2c3ccccc3cc3ccc4cccc1c4c23 chebi:81636 SGHZUKBSLLOHPU-WOJBJXKFSA-N MNXM10790 Beta-amyloid-precursor-proteins NA seed:cpd22461 MNXM10792 Beta-cleaved-C-terminal-APP-Peptide NA seed:cpd22462 MNXM10793 Beta-cleaved-soluble-APP NA seed:cpd22463 MNXM10796 beta-D-Galp-(1->4)-beta-D-GlcNAcp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp C26H45NO21 0 707.6296 InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23-,24+,25+,26+/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O chebi:61844 IEQCXFNWPAHHQR-OEMKBTDYSA-N MNXM10798 beta-D-glucan chebi:28793 MNXM10800 beta-D-Glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-glucuronosylproteoglycan C20H28NO18R -2 CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]2C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O chebi:79984 MNXM10801 beta-D-Glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosylproteoglycan C20H28NO18R -2 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]1C([O-])=O chebi:79982 MNXM10802 beta-D-Glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminylproteoglycan C14H21NO12R -1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)O[C@@H]1O[*] chebi:79979 MNXM10806 Mpdol U C1245H2040N20O220P20 NA bigg:mpdol_U NA MNXM10807 (2S,3S)-hydroxyarginine C6H15N4O3 1 191.2078 InChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/p+1/t3-,4-/m0/s1 NC(=[NH2+])NCC[C@H](O)[C@H]([NH3+])C([O-])=O chebi:73938 VIDUVSPOWYVZIC-IMJSIDKUSA-O MNXM10808 beta-hydroxydecanoyl-beta-hydroxydecanoyl-S-CoA C41H68O20N7P3S 0 NA seed:cpd17045 MNXM10809 beta-keto-acyl-ACP(n+2) NA seed:cpd16135 MNXM10812 beta-L-arabinoside chebi:28079 MNXM10814 beta-lactam chebi:35627 MNXM10815 beta-(methylenecyclopropyl)pyruvic acid C7H7O3 -1 139.1292 InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)/p-1 [O-]C(=O)C(=O)CC1CC1=C chebi:133390 IKTGVEIOCJLOFU-UHFFFAOYSA-M MNXM10816 beta-Methylglucoside C7H14O6 0 194 NA seed:cpd15585 MNXM10817 beta-Skytanthine C11H22N 1 168.2985 InChI=1S/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3/p+1/t8-,9+,10+,11-/m0/s1 [H][C@]12CC[C@H](C)[C@]1([H])C[NH+](C)C[C@H]2C chebi:10445 HGTMGCDIPYGVKA-ZDCRXTMVSA-O MNXM10820 3-Methoxytyramine-betaxanthin C18H19N2O6 -1 359.3538 InChI=1S/C18H20N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,7-8,10,14,20-21H,4,6,9H2,1H3,(H,22,23)(H,24,25)/p-1/b12-5-,19-7-/t14-/m0/s1 COc1cc(CC\[NH+]=C/C=C2\C[C@H](NC(=C2)C([O-])=O)C([O-])=O)ccc1O chebi:81319 SBHOSQZNRDXQAX-WSESCXGKSA-M MNXM10823 Biotinyl-[protein] C17H27N5O4SR2 0 [H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](NC([*])=O)C(=O)N[*])[C@@]1([H])NC(=O)N2 chebi:81472 MNXM10824 bis(2-chloroethyl)amine C4H10Cl2N 1 143.034 InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2/p+1 ClCC[NH2+]CCCl chebi:37599 TXFLGZOGNOOEFZ-UHFFFAOYSA-O MNXM10825 Bis(4-hydroxyphenyl)methanol C13H12O3 0 216.2326 InChI=1S/C13H12O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13-16H OC(c1ccc(O)cc1)c1ccc(O)cc1 chebi:81592 CIDJXBNFIKRPHX-UHFFFAOYSA-N MNXM10826 Bis(glutathionyl)spermine disulfide C30H56N10O10S2 2 780.956 InChI=1S/C30H54N10O10S2/c31-19(29(47)48)5-7-23(41)39-21-17-51-52-18-22(40-24(42)8-6-20(32)30(49)50)28(46)38-16-26(44)36-14-4-12-34-10-2-1-9-33-11-3-13-35-25(43)15-37-27(21)45/h19-22,33-34H,1-18,31-32H2,(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,41)(H,40,42)(H,47,48)(H,49,50)/p+2/t19-,20-,21-,22-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)CNC1=O)C([O-])=O chebi:80570 DPWWQTWIXQZMCE-CMOCDZPBSA-P MNXM10827 bixin C25H29O4 -1 393.4959 InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/p-1/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15+ COC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C([O-])=O chebi:3136 RAFGELQLHMBRHD-IFNPSABLSA-M MNXM10828 bixin dialdehyde C24H28O2 0 348.4779 InChI=1S/C24H28O2/c1-21(13-7-15-23(3)17-9-19-25)11-5-6-12-22(2)14-8-16-24(4)18-10-20-26/h5-20H,1-4H3/b6-5+,13-7+,14-8+,17-9+,18-10+,21-11+,22-12+,23-15+,24-16+ [H]C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C([H])=O chebi:133327 IMKFJOUBSRCEPD-DBTAAFGWSA-N MNXM10829 Bornyl acetate C12H20O2 0 196.286 InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m0/s1 [H][C@@]1(CC2CCC1(C)C2(C)C)OC(C)=O chebi:3151 KGEKLUUHTZCSIP-YZRBJQDESA-N MNXM10831 Branched-Unphos-Amylopectin-Tails NA seed:cpd22470 MNXM10832 Brassicasterol C28H46O 0 398.6642 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C chebi:3168 OILXMJHPFNGGTO-ZAUYPBDWSA-N MNXM10833 bromoacetate C2H2BrO2 -1 137.941 InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1 [O-]C(=O)CBr seed:cpd22436 KDPAWGWELVVRCH-UHFFFAOYSA-M MNXM10834 Bromobenzene-2,3-dihydrodiol C6H7BrO2 0 191.023 InChI=1S/C6H7BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H OC1C=CC=C(Br)C1O chebi:34586 KLPGXZKAVBGFGF-UHFFFAOYSA-N MNXM10835 bufotenin C12H17N2O 1 205.2756 InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3/p+1 C[NH+](C)CCc1c[nH]c2ccc(O)cc12 chebi:3210 VTTONGPRPXSUTJ-UHFFFAOYSA-O MNXM10837 butanamide C4H9NO 0 87.1204 InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6) CCCC(N)=O chebi:50724 DNSISZSEWVHGLH-UHFFFAOYSA-N MNXM10838 butirosin B C21H45N5O12 4 559.6061 InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+4/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1 [NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O chebi:65085 XEQLFNPSYWZPOW-HBYCGHPUSA-R MNXM10839 Butyrate-Coa C25H39N7O17P3S -3 834 NA seed:cpd16910 MNXM10846 Sulfur-carrier protein C4H7N2O3R 0 [O-]C(=O)CNC(=O)C[NH2+][*] kegg:C15810 MNXM10847 C16-aldehyde 0 NA seed:cpd16864 MNXM10848 C2-Proteins NA seed:cpd22481 MNXM10849 C20-CoA 0 NA seed:cpd16795 MNXM10850 C22-CoA 0 NA seed:cpd16796 MNXM10851 C24-acid 0 NA seed:cpd16797 MNXM10852 C26-acid 0 NA seed:cpd16799 MNXM10853 C2a-Proteins NA seed:cpd22483 MNXM10854 C2b-Proteins NA seed:cpd22484 MNXM10855 C4-Proteins NA seed:cpd22490 MNXM10856 C4a-Proteins NA seed:cpd22491 MNXM10858 C78-alpha-mycolate-pks13 NA seed:cpd22497 MNXM10859 C85-cis-methoxy-mycolate-pks13 NA seed:cpd22499 MNXM10860 C86-cis-keto-mycolate-pks13 NA seed:cpd22500 MNXM10861 C86-trans-methoxy-mycolate-pks13 NA seed:cpd22501 MNXM10862 C87-trans-keto-mycolate-pks13 NA seed:cpd22502 MNXM10863 caffeoyl-4'-hydroxyphenyllactate C18H15O7 -1 343.308 InChI=1S/C18H16O7/c19-13-5-1-12(2-6-13)10-16(18(23)24)25-17(22)8-4-11-3-7-14(20)15(21)9-11/h1-9,16,19-21H,10H2,(H,23,24)/p-1/b8-4+/t16-/m1/s1 [H]\C(=C(\[H])c1ccc(O)c(O)c1)C(=O)O[C@]([H])(Cc1ccc(O)cc1)C([O-])=O seed:cpd24676 ZIUGAQNCXNLSFT-KZJSRBBCSA-M MNXM10864 Cca d3 C23H33O4 -1 NA bigg:cca_d3 NA MNXM10865 caldariellaquinone C39H66O2S2 0 631.07 InChI=1S/C39H66O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33H,9-25H2,1-8H3 CSC1=C(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2sccc2C1=O chebi:73387 GHRWXPXOBGRSHG-UHFFFAOYSA-N MNXM10868 camalexin C11H8N2S 0 200.26 InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H [H]n1cc(-c2nccs2)c2ccccc12 chebi:22990 IYODIJVWGPRBGQ-UHFFFAOYSA-N MNXM10869 Canavaninosuccinate C9H15N4O7 -1 291.2385 InChI=1S/C9H16N4O7/c10-4(7(16)17)1-2-20-13-9(11)12-5(8(18)19)3-6(14)15/h4-5H,1-3,10H2,(H,14,15)(H,16,17)(H,18,19)(H3,11,12,13)/p-1 [NH3+]C(CCONC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O chebi:89639 SGYMGUGIGTWWLU-UHFFFAOYSA-M MNXM10879 capsaicin C18H27NO3 0 305.4119 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ COc1cc(CNC(=O)CCCC\C=C\C(C)C)ccc1O chebi:3374 YKPUWZUDDOIDPM-SOFGYWHQSA-N MNXM10880 Carbamazepine-o-quinone C15H10N2O3 0 266.2515 InChI=1S/C15H10N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8H,(H2,16,20) NC(=O)n1c2ccccc2ccc2cc(=O)c(=O)cc12 chebi:80601 GONNJNYLBPEEPH-UHFFFAOYSA-N MNXM10881 CO CO 0 28.0101 InChI=1S/CO/c1-2 [C-]#[O+] chebi:17245 UGFAIRIUMAVXCW-UHFFFAOYSA-N MNXM10882 Carboxyadenylated-MPT-synthases NA seed:cpd26672 MNXM10883 carboxybiotin C11H14N2O5S -2 286 NA seed:cpd11415 MNXM10884 Carboxybiotin-BCCP NA seed:cpd26673 MNXM10885 Carboxyifosfamide C7H14Cl2N2O4P -1 292.077 InChI=1S/C7H15Cl2N2O4P/c8-2-4-10-16(14,11-5-3-9)15-6-1-7(12)13/h1-6H2,(H,12,13)(H2,10,11,14)/p-1 [O-]C(=O)CCOP(=O)(NCCCl)NCCCl chebi:80564 DNDBVHDNSYHKLI-UHFFFAOYSA-M MNXM10886 Carboxybiotinyl-[protein] C18H26N5O6SR2 -1 [H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](NC([*])=O)C(=O)N[*])[C@@]1([H])NC(=O)N2C([O-])=O chebi:81473 MNXM10887 a wax ester CO2R2 0 [*]OC([*])=O chebi:10036 MNXM10888 carboxymycobactin C29H34N5O12R3(CH2)n 0 chebi:62579 MNXM10889 cardiolipin (dihexadecanoyl, dimethylstearoyl) C79H152O17P2 -2 1434 NA seed:cpd15939 MNXM10891 Carotenoid-beta-end-group NA seed:cpd26677 MNXM10892 Carotenoid-epsilon-end-group NA seed:cpd26678 MNXM10894 Catalase NA seed:cpd12773 MNXM10899 CDP-N,N-dimethylethanolamine C13H23N4O11P2 -1 473.29 InChI=1S/C13H24N4O11P2/c1-16(2)5-6-25-29(21,22)28-30(23,24)26-7-8-10(18)11(19)12(27-8)17-4-3-9(14)15-13(17)20/h3-4,8,10-12,18-19H,5-7H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,20)/p-1/t8-,10-,11-,12-/m1/s1 C[NH+](C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O chebi:65117 FOYCPAILIPEVBT-HJQYOEGKSA-M MNXM10900 CDP-N-methyl-L-glucosamine C16H27N4O15P2 -1 577.3515 InChI=1S/C16H28N4O15P2/c1-18-9-12(24)10(22)6(4-21)33-15(9)34-37(29,30)35-36(27,28)31-5-7-11(23)13(25)14(32-7)20-3-2-8(17)19-16(20)26/h2-3,6-7,9-15,18,21-25H,4-5H2,1H3,(H,27,28)(H,29,30)(H2,17,19,26)/p-1/t6-,7+,9-,10-,11+,12-,13+,14+,15+/m0/s1 [H][C@]1(COP([O-])(=O)OP([O-])(=O)O[C@@]2([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])[NH2+]C)O[C@@]([H])(n2ccc(=N)[nH+]c2[O-])[C@]([H])(O)[C@]1([H])O seed:cpd22571 CIGMWJSHHWGAQO-PWQKZPJYSA-M MNXM10904 cembrene C20H32 0 272.4681 InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11+ CC(C)C1CC\C(C)=C\CC\C(C)=C\C\C=C(\C)/C=C/1 chebi:29550 DMHADBQKVWXPPM-HPKGDXISSA-N MNXM10905 cephaeline C28H40N2O4 2 468.6271 InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/p+2/t17-,20-,23+,24-/m0/s1 [H][C@]1(C[C@@]2([H])[NH2+]CCc3cc(O)c(OC)cc23)C[C@]2([H])[NH+](CCc3cc(OC)c(OC)cc23)C[C@@H]1CC chebi:3533 DTGZHCFJNDAHEN-OZEXIGSWSA-P MNXM10907 ceramide 2-aminoethylphosphonate C21H37N2O5PR 0 CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(=O)CCN)NC([*])=O chebi:36494 MNXM10911 Cerotoyl-ACPs NA seed:cpd26686 MNXM10912 chalcone C15H12O 0 208.2552 InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+ [H]C(=C([H])c1ccccc1)C(=O)c1ccccc1 chebi:27618 DQFBYFPFKXHELB-VAWYXSNFSA-N MNXM10913 chanoclavine-I C16H21N2O 1 257.3502 InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1 C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)CO)c23 chebi:72949 SAHHMCVYMGARBT-HEESEWQSSA-O MNXM10916 Charged-GLN-tRNAs NA seed:cpd26693 MNXM10919 Charged-SEC-tRNAs NA seed:cpd26704 MNXM10921 Dgcholcoa C45H70N7O19P3S NA bigg:dgcholcoa NA MNXM10922 Chenodeoxyglycocholoyl-CoA C45H71N7O19P3S -3 1138 NA seed:cpd03242 MNXM10923 Chitin(n-1) C16H28N2O11 0 424 NA seed:cpd15304 MNXM10926 chloroethane C2H5Cl 0 64.514 InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3 CCCl chebi:47554 HRYZWHHZPQKTII-UHFFFAOYSA-N MNXM10927 chloroethylmalonyl-CoA C26H36ClN7O19P3S -5 911.042 InChI=1S/C26H41ClN7O19P3S/c1-26(2,19(37)22(38)30-6-4-15(35)29-7-8-57-25(41)13(3-5-27)24(39)40)10-50-56(47,48)53-55(45,46)49-9-14-18(52-54(42,43)44)17(36)23(51-14)34-12-33-16-20(28)31-11-32-21(16)34/h11-14,17-19,23,36-37H,3-10H2,1-2H3,(H,29,35)(H,30,38)(H,39,40)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/t13?,14-,17-,18-,19+,23-/m1/s1 [H]C(CCCl)(C([O-])=O)C(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O seed:cpd23526 JBXARLINRLQPIS-MIZDRFBCSA-I MNXM10930 Xolest2 hs C27H45R2CO2 NA bigg:xolest2_hs MNXM10936 Cs a deg1 C45H68N2O43S2 -4 NA bigg:cs_a_deg1 NA MNXM10937 Cs a deg4 C31H49NO29S -2 NA bigg:cs_a_deg4 NA MNXM10938 Cs a deg5 C23H36O24S -2 NA bigg:cs_a_deg5 NA MNXM10939 Cs b pre4 C45H67N2O42S2X -4 NA bigg:cs_b_pre4 MNXM10940 Cs b pre5 C45H66N2O45S3X -5 NA bigg:cs_b_pre5 MNXM10941 Cs b deg1 C45H67N2O46S3 -5 NA bigg:cs_b_deg1 NA MNXM10942 Cs b deg3 C37H55NO38S2 -4 NA bigg:cs_b_deg3 NA MNXM10943 Cs c deg1 C45H68N2O43S2 -4 NA bigg:cs_c_deg1 NA MNXM10944 Cs c deg4 C31H49NO29S -2 NA bigg:cs_c_deg4 NA MNXM10945 Cs c pre2 C37H54NO37S2X -4 NA bigg:cs_c_pre2 MNXM10946 Cs c pre3 C45H67N2O42S2X -4 NA bigg:cs_c_pre3 MNXM10947 Cs d pre2 C31H46NO34S3X -4 NA bigg:cs_d_pre2 MNXM10948 Cs d deg1 C45H66N2O49S4 -6 NA bigg:cs_d_deg1 NA MNXM10949 Cs d deg3 C37H54NO41S3 -5 NA bigg:cs_d_deg3 NA MNXM10950 Cs d deg5 C31H48NO32S2 -3 NA bigg:cs_d_deg5 NA MNXM10951 Cs d pre3 C37H53NO40S3X -5 NA bigg:cs_d_pre3 MNXM10952 Cs d pre4 C45H66N2O45S3X -5 NA bigg:cs_d_pre4 MNXM10953 Cs d pre5 C45H65N2O48S4X -6 NA bigg:cs_d_pre5 MNXM10954 Cs e deg1 C45H65N2O52S5 -7 NA bigg:cs_e_deg1 NA MNXM10955 Cs e deg2 C45H66N2O49S4 -6 NA bigg:cs_e_deg2 NA MNXM10956 Cs e deg5 C31H47NO35S3 -4 NA bigg:cs_e_deg5 NA MNXM10957 Cs e deg6 C31H48NO32S2 -3 NA bigg:cs_e_deg6 NA MNXM10958 Cs e pre3 C37H52NO43S4X -6 NA bigg:cs_e_pre3 MNXM10959 Cs e pre5a C45H64N2O51S5X -7 NA bigg:cs_e_pre5a MNXM10960 Cs e pre5b C45H64N2O51S5X -7 NA bigg:cs_e_pre5b MNXM10961 CHONDROITIN-46-DISULFATE NA seed:cpd22522 MNXM10962 Chondroitin-GalNAc-6S NA seed:cpd26717 MNXM10963 chromopyrrolate C22H13N3O4 -2 383.3574 InChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)/p-2 [O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccccc12 chebi:133898 FZDVNXHYGMEEDT-UHFFFAOYSA-L MNXM10964 chrysanthemic acid C10H15O2 -1 167.2254 InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/p-1 CC(C)=CC1C(C([O-])=O)C1(C)C chebi:3680 XLOPRKKSAJMMEW-UHFFFAOYSA-M MNXM10965 Cinchonamine C19H25N2O 1 297.4141 InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/p+1/t13?,14?,18-/m0/s1 [H][C@]1(CC2CC[NH+]1CC2C=C)c1[nH]c2ccccc2c1CCO chebi:80687 YAUKSCGKZYUZRH-JRSKDTKFSA-O MNXM10970 cis-19-C40oyl-ACP C51H97N2O8PRS -1 NA seed:cpd16919 MNXM10971 cis-19-C42oyl-ACP C53H101N2O8PRS -1 NA seed:cpd16922 MNXM10972 cis-19-cis-37-C56oyl-ACP C67H127N2O8PRS -1 NA seed:cpd16913 MNXM10973 cis-19-cis-37-C58oyl-ACP C69H131N2O8PRS -1 NA seed:cpd16914 MNXM10974 cis-19-cis-39-C56oyl-ACP C67H127N2O8PRS -1 NA seed:cpd16917 MNXM10975 cis-19-cis-39-C58oyl-ACP C69H131N2O8PRS -1 NA seed:cpd16918 MNXM10976 cis-19-cis-41-C44oyl-ACP C55H103N2O8PRS -1 NA seed:cpd16920 MNXM10977 cis-19-cis-41-C56oyl-ACP C67H127N2O8PRS -1 NA seed:cpd16921 MNXM10978 a cis-methoxy-C59-meroacyl-[acp] NA seed:cpd28383 MNXM10979 cis-2-Carboxycyclohexyl-acetic acid C9H12O4 -2 184.1903 InChI=1S/C9H14O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/p-2/t6-,7-/m0/s1 [O-]C(=O)C[C@@H]1CCCC[C@@H]1C([O-])=O chebi:35078 GCGCKIUIBPEAQE-BQBZGAKWSA-L MNXM10980 C2m26dcoa C31H46N7O17P3S -4 NA bigg:c2m26dcoa NA MNXM10981 cis-21-C38oyl-ACP C49H93N2O8PRS -1 NA seed:cpd16925 MNXM10982 cis-21-cis-37--C38oyl-ACP C51H95N2O8PRS -1 NA seed:cpd16923 MNXM10983 a cis-keto-C60-meroacyl-[acp] NA seed:cpd28384 MNXM10984 cis-21-tetracosanoyl-ACP C35H65N2O8PRS -1 NA seed:cpd16926 MNXM10986 cis-3,4-Phenanthrenedihydrodiol-4-carboxylate C15H11O4 -1 255.246 InChI=1S/C15H12O4/c16-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15(12,19)14(17)18/h1-8,12,16,19H,(H,17,18)/p-1/t12-,15-/m1/s1 O[C@@H]1C=Cc2ccc3ccccc3c2[C@@]1(O)C([O-])=O chebi:81607 WBAZPUVNIAXCFM-IUODEOHRSA-M MNXM10987 cis-3-hydroxyhexadec-7-enoyl-acp NA seed:cpd16621 MNXM10988 cis-3-hydroxyhexadec-7-enoyl-coa NA seed:cpd16622 MNXM10989 cis-3-hydroxyoctadec-9-enoyl-acp NA seed:cpd16632 MNXM10990 cis-3-hydroxyoctadec-9-enoyl-coa NA seed:cpd16633 MNXM10991 cis-3-hydroxytetradec-4-enoyl-acp NA seed:cpd16612 MNXM10992 cis-3-hydroxytetradec-4-enoyl-coa NA seed:cpd16613 MNXM10993 cis-3-oxohexadec-7-enoyl-acp NA seed:cpd16623 MNXM10994 cis-3-oxohexadec-7-enoyl-coa NA seed:cpd16624 MNXM10995 cis-3-oxooctadec-9-enoyl-acp NA seed:cpd16634 MNXM10996 cis-3-oxooctadec-9-enoyl-coa NA seed:cpd16635 MNXM10997 cis-3-oxotetradec-4-enoyl-acp NA seed:cpd16614 MNXM10998 cis-3-oxotetradec-4-enoyl-coa NA seed:cpd16615 MNXM10999 cis-37-C57oyl-ACP C68H131N2O9PRS -1 NA seed:cpd16927 MNXM11000 cis-37-C58oyl-ACP C69H133N2O9PRS -1 NA seed:cpd16928 MNXM11001 cis-37-C59oyl-ACP C70H135N2O9PRS -1 NA seed:cpd16929 MNXM11002 cis-37-C60oyl-ACP C71H137N2O9PRS -1 NA seed:cpd16930 MNXM11003 cis-39-C58oyl-ACP C69H133N2O9PRS -1 NA seed:cpd16967 MNXM11004 cis-39-C58oyl-AMP C68H125N5O9P -1 1186 NA seed:cpd16968 MNXM11005 cis-39-C59oyl-ACP C70H135N2O9PRS -1 NA seed:cpd16932 MNXM11006 cis-4,5-Dihydroxy-4,5-dihydropyrene C16H12O2 0 236.2653 InChI=1S/C16H12O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8,15-18H/t15-,16+ O[C@H]1[C@@H](O)c2cccc3ccc4cccc1c4c23 chebi:81600 NIUGQCSXPHANNG-IYBDPMFKSA-N MNXM11007 cis-4-(7-Hydroxtpyren-8-yl)-2-oxobut-3-enoate C20H11O4 -1 315.2995 InChI=1S/C20H12O4/c21-16(20(23)24)9-8-14-15-7-6-12-3-1-2-11-4-5-13(10-17(14)22)19(15)18(11)12/h1-10,22H,(H,23,24)/p-1/b9-8- Oc1cc2ccc3cccc4ccc(c1\C=C/C(=O)C([O-])=O)c2c34 chebi:81622 XDSTVDYTLSEQEM-HJWRWDBZSA-M MNXM11008 cis-41-C58oyl-ACP C69H133N2O9PRS -1 NA seed:cpd16934 MNXM11009 cis-acetylacrylic acid C5H5O3 -1 113.0919 InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/p-1/b3-2- CC(=O)\C=C/C([O-])=O chebi:28993 XGTKSWVCNVUVHG-IHWYPQMZSA-M MNXM11010 cis-C38oyl-ACP C49H93N2O8PRS -1 NA seed:cpd16915 MNXM11011 a C52-alpha-meroacyl-[acp] NA seed:cpd28388 MNXM11012 a cis,cis-delta11,23-3-hydroxyC42:2-[acp] NA seed:cpd28389 MNXM11013 a cis,cis-delta11,23-3-oxo-C42:2-[acp] NA seed:cpd28390 MNXM11014 a cis,cis-delta11,23-C42:2-[acp] NA seed:cpd28391 MNXM11015 a cis,cis-delta11,29-3-hydroxyC48:2-[acp] NA seed:cpd28392 MNXM11016 a cis,cis-delta11,29-3-oxo-C48:2-[acp] NA seed:cpd28393 MNXM11017 a cis,cis-delta11,29-C48:2-[acp] NA seed:cpd28394 MNXM11018 a cis,cis-delta13,25-3-hydroxyC44:2-[acp] NA seed:cpd28395 MNXM11019 a cis,cis-delta13,25-3-oxo-C44:2-[acp] NA seed:cpd28396 MNXM11020 a cis,cis-delta13,25-C44:2-[acp] NA seed:cpd28397 MNXM11021 a cis,cis-delta13,31-3-hydroxyC50:2-[acp] NA seed:cpd28398 MNXM11022 a cis,cis-delta13,31-3-oxo-C50:2-[acp] NA seed:cpd28399 MNXM11023 a cis,cis-delta13,31-C50:2-[acp] NA seed:cpd28400 MNXM11024 a cis,cis-delta15,27-3-hydroxyC46:2-[acp] NA seed:cpd28401 MNXM11025 a cis,cis-delta15,27-3-oxo-C46:2-[acp] NA seed:cpd28402 MNXM11026 a cis,cis-delta15,27-C46:2-[acp] NA seed:cpd28403 MNXM11027 a cis,cis-delta15,33-3-hydroxyC52:2-[acp] NA seed:cpd28404 MNXM11028 a cis,cis-delta15,33-3-oxo-C52:2-[acp] NA seed:cpd28405 MNXM11029 a cis,cis-delta15,33-C52:2-[acp] NA seed:cpd28406 MNXM11030 a cis,cis-delta17,29-3-hydroxyC48:2-[acp] NA seed:cpd28407 MNXM11031 a cis,cis-delta17,29-3-oxo-C48:2-[acp] NA seed:cpd28408 MNXM11032 a cis,cis-delta17,29-C48:2-[acp] NA seed:cpd28409 MNXM11033 a cis,cis-delta17,35-3-hydroxyC54:2-[acp] NA seed:cpd28410 MNXM11034 a cis,cis-delta17,35-3-oxo-C54:2-[acp] NA seed:cpd28411 MNXM11035 a cis,cis-delta17,35-C54:2-[acp] NA seed:cpd28412 MNXM11036 a cis,cis-delta19,31-3-hydroxyC50:2-[acp] NA seed:cpd28413 MNXM11037 a cis,cis-delta19,31-3-oxo-C50:2-[acp] NA seed:cpd28414 MNXM11038 a cis,cis-delta19,31-C50:2-[acp] NA seed:cpd28415 MNXM11039 a cis,cis-delta19,37-3-hydroxy-C56:2-[acp] NA seed:cpd28416 MNXM11040 a cis,cis-delta19,37-3-oxo-C56:2-[acp] NA seed:cpd28417 MNXM11041 a cis,cis-delta21,39-3-hydroxyC58:2-[acp] NA seed:cpd28419 MNXM11042 a cis,cis-delta21,39-3-oxo-C58:2-[acp] NA seed:cpd28420 MNXM11043 a cis,cis-delta21,39-C58:2-[acp] NA seed:cpd28421 MNXM11044 a cis,cis-delta3,15-C34:2-[acp] NA seed:cpd28422 MNXM11045 a cis,cis-delta3,21-C40:2-[acp] NA seed:cpd28423 MNXM11046 a cis,cis-delta5,17-3-hydroxyC36:2[acp] NA seed:cpd28424 MNXM11047 a cis,cis-delta5,17-3-oxo-C36:2-[acp] NA seed:cpd28425 MNXM11048 a cis,cis-delta5,17-C36:2-[acp] NA seed:cpd28426 MNXM11049 a cis,cis-delta5,23-3-hydroxyC42:2-[acp] NA seed:cpd28427 MNXM11050 a cis,cis-delta5,23-3-oxo-C42:2-[acp] NA seed:cpd28428 MNXM11051 a cis,cis-delta5,23-C42:2-[acp] NA seed:cpd28429 MNXM11052 a cis,cis-delta7,19-3-hydroxyC38:2-[acp] NA seed:cpd28430 MNXM11053 a cis,cis-delta7,19-3-oxo-C38:2-[acp] NA seed:cpd28431 MNXM11054 a cis,cis-delta7,19-C38:2-[acp] NA seed:cpd28432 MNXM11055 a cis,cis-delta7,25-3-hydroxyC44:2-[acp] NA seed:cpd28433 MNXM11056 a cis,cis-delta7,25-3-oxo-C44:2-[acp] NA seed:cpd28434 MNXM11057 a cis,cis-delta7,25-C44:2-[acp] NA seed:cpd28435 MNXM11058 a cis,cis-delta9,21-3-hydroxyC40:2-[acp] NA seed:cpd28436 MNXM11059 a cis,cis-delta9,21-3-oxo-C40:2-[acp] NA seed:cpd28437 MNXM11060 a cis,cis-delta9,21-C40:2-[acp] NA seed:cpd28438 MNXM11061 a cis,cis-delta9,27-3-hydroxyC46:2-[acp] NA seed:cpd28439 MNXM11062 a cis,cis-delta9,27-3-oxo-C46:2-[acp] NA seed:cpd28440 MNXM11063 a cis,cis-delta9,27-C46:2-[acp] NA seed:cpd28441 MNXM11064 cis-cyclopropane-keto-meroacid-1-ACP C69H131N2O9PRS -1 NA seed:cpd16939 MNXM11065 cis-cyclopropane-keto-meroacid-1-AMP C68H123N5O9P -1 1184 NA seed:cpd16940 MNXM11066 cis-cyclopropane-keto-meroacid-1-mycolate-ppm C95H182O15P2 -2 1624 NA seed:cpd16936 MNXM11067 cis-cyclopropane-methoxy-meroacid-1-ACP C70H135N2O9PRS -1 NA seed:cpd16946 MNXM11068 cis-cyclopropane-methoxy-meroacid-1-AMP C69H127N5O9P -1 1200 NA seed:cpd16947 MNXM11069 cis-cyclopropane-methoxy-meroacid-1-mycolate-ppm C96H186O15P2 -2 1640 NA seed:cpd16942 MNXM11071 Cis-delta-3-decenoyl-ACPs NA seed:cpd26729 MNXM11072 a cis-delta11-3-hydroxyC30:1-[acp] NA seed:cpd28442 MNXM11073 a cis-delta11-3-oxo-C30:1-[acp] NA seed:cpd28443 MNXM11074 a cis-delta11-C30:1-[acp] NA seed:cpd28444 MNXM11075 a cis-delta13-3-hydroxyC32:1-[acp] NA seed:cpd28445 MNXM11076 a cis-delta13-3-oxo-C32:1-[acp] NA seed:cpd28446 MNXM11077 a cis-delta13-C32:1-[acp] NA seed:cpd28447 MNXM11078 a cis-delta15-3-hydroxyC34:1-[acp] NA seed:cpd28448 MNXM11079 a cis-delta15-3-oxo-C34:1-[acp] NA seed:cpd28449 MNXM11080 a cis-delta15-C34:1-[acp] NA seed:cpd28450 MNXM11081 a cis-delta17-3-hydroxyC36:1-[acp] NA seed:cpd28451 MNXM11082 a cis-delta17-3-oxo-C36:1-[acp] NA seed:cpd28452 MNXM11083 a cis-delta17-C36:1-[acp] NA seed:cpd28453 MNXM11084 a cis-delta19-3-hydroxyC38:1-[acp] NA seed:cpd28454 MNXM11085 a cis-delta19-3-oxo-C38:1-[acp] NA seed:cpd28455 MNXM11086 a cis-delta19-C38:1-[acp] NA seed:cpd28456 MNXM11087 a cis-delta21-3-hydroxyC40:1-[acp] NA seed:cpd28457 MNXM11088 a cis-delta21-3-oxo-C40:1-[acp] NA seed:cpd28458 MNXM11089 a cis-docos-3-enoyl-[acp] NA seed:cpd28459 MNXM11090 a cis-delta5-3-hydroxyC24:1-[acp] NA seed:cpd28460 MNXM11091 a cis-delta5-3-oxo-C24:1-[acp] NA seed:cpd28461 MNXM11092 Cis-Delta5-dodecenoyl-ACPs NA seed:cpd26726 MNXM11093 a cis-delta5-C24:1-[acp] NA seed:cpd28462 MNXM11094 a cis-delta7-3-hydroxyC26:1-[acp] NA seed:cpd28463 MNXM11095 a cis-delta7-3-oxo-C26:1-[acp] NA seed:cpd28464 MNXM11096 a cis-delta7-C26:1-[acp] NA seed:cpd28465 MNXM11097 Cis-Delta7-tetradecenoyl-ACPs NA seed:cpd26727 MNXM11098 a cis-delta9-3-hydroxyC28:1-[acp] NA seed:cpd28466 MNXM11099 a cis-delta9-3-oxo-C28:1-[acp] NA seed:cpd28467 MNXM11100 a cis-delta9-C28:1-[acp] NA seed:cpd28468 MNXM11101 cis-dodec-3-enoyl-acp NA seed:cpd16608 MNXM11103 cis-hexadec-7-enal NA seed:cpd16626 MNXM11104 cis-hexadec-7-enol NA seed:cpd16628 MNXM11105 cis-indole-2,3-dihydrodiol C8H9NO2 0 151.1626 InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7-11H/t7-,8-/m1/s1 [H][C@]1(O)Nc2ccccc2[C@@]1([H])O seed:cpd22701 MLCFNGQWWKZFBD-HTQZYQBOSA-N MNXM11108 cis-keto1-trehalose-monomyclolate C96H184O14 0 1560 NA seed:cpd16937 MNXM11109 cis-keto1-trehalose-monomyclolate-phosphate C96H184O17P -1 1639 NA seed:cpd16938 MNXM11112 cis-methoxy1-trehalose-monomyclolate C97H188O14 0 1576 NA seed:cpd16943 MNXM11113 cis-methoxy1-trehalose-monomyclolate-phosphate C97H188O17P -1 1655 NA seed:cpd16944 MNXM11114 cis-octadec-9-enal NA seed:cpd16637 MNXM11115 cis-octadec-9-enol NA seed:cpd16639 MNXM11116 cis-Prenyl-tRNA C25H34N5O20P3R2 -4 [H]O[C@H]1[C@@H](O)[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@H]([*])O[C@@H]1COP([O-])([O-])=O)n1cnc2c(NC\C=C(\C)CO)ncnc12 chebi:80510 MNXM11117 cis-tetradec-4-enoate NA seed:cpd16609 MNXM11118 cis-tetradec-4-enoyl-acp NA seed:cpd16616 MNXM11119 a cis-vaccen-2-enoyl-[acp] C18H31OSR NA seed:cpd28473 MNXM11120 (11Z)-octadecenoate C18H33O2 -1 281.454 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7- CCCCCC\C=C/CCCCCCCCCC([O-])=O chebi:30827 UWHZIFQPPBDJPM-FPLPWBNLSA-M MNXM11121 cis-vaccenoyl-[acyl-carrier protein] C18H33OSR 0 CCCCCC\C=C/CCCCCCCCCC(=O)S* chebi:76517 MNXM11122 Citalopram N-oxide C20H21FN2O2 0 340.3913 InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 CN(C)(=O)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 chebi:80602 DIOGFDCEWUUSBQ-UHFFFAOYSA-N MNXM11123 Citalopram propionic acid C18H13FNO3 -1 310.2997 InChI=1S/C18H14FNO3/c19-15-4-2-14(3-5-15)18(8-7-17(21)22)16-6-1-12(10-20)9-13(16)11-23-18/h1-6,9H,7-8,11H2,(H,21,22)/p-1 [O-]C(=O)CCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 chebi:80605 JSYNRZJODZWUKX-UHFFFAOYSA-M MNXM11126 citronellal C10H18O 0 154.2493 InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3 [H]C(=O)CC(C)CCC=C(C)C chebi:47856 NEHNMFOYXAPHSD-UHFFFAOYSA-N MNXM11127 cladribine C10H12ClN5O3 0 285.687 InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1 chebi:567361 PTOAARAWEBMLNO-KVQBGUIXSA-N MNXM11129 cleaved-procollagen NA seed:cpd28475 MNXM11130 clorobiocin C35H37ClN2O11 0 697.12786 chebi:47302 MNXM11131 Clpnd C22H33O2 -1 NA bigg:clpnd NA MNXM11134 CMP-8-amino-3,8-dideoxy-D-manno-oct-2-ulosonic acid C17H26N4O14P 541 NA seed:cpd17004 MNXM11139 cob(II)yrinate c monoamide C45H54CoN5O13 -5 931.8719 InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-7/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 [H][C@@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC([O-])=O)[C@@H]8CCC([O-])=O)[Co--]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O chebi:70793 NJNUXMOGJWUPPV-OKJGWHJPSA-G MNXM11141 Codeine-6-glucuronide C24H29NO9 0 475.4884 InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1 [H][C@]12C=C[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@@H]3Oc4c5c(C[C@H]1[NH+](C)CC[C@@]235)ccc4OC chebi:80580 CRWVOYRJXPDBPM-HSCJLHHPSA-N MNXM11143 oxidized coenzyme F430 C42H46N6NiO13 -4 901.5426 InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/q;+2/p-6/t18-,19-,20-,21-,22+,23+,25?,27-,40-,41-,42-;/m0./s1 C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34NC(=O)C[C@@]3(C)[C@H](CCC([O-])=O)C3=[N+]4[Ni--]45N6C(=C3)[C@@H](CC([O-])=O)[C@H](CCC([O-])=O)C6=C3C6=[N+]4C(CC1=[N+]25)[C@@H](CC([O-])=O)[C@@H]6CCC3=O metacyc:CPD-7425 XLFIRMYGVLUNOY-KSSXDADGSA-H MNXM11146 colanic acid chebi:60963 MNXM11148 Complement component C2 NA seed:cpd12305 MNXM11150 Complement component C4 NA seed:cpd12306 MNXM11151 Complement component C4b NA seed:cpd11815 MNXM11152 Complement-5-alpha NA seed:cpd26749 MNXM11153 Complement-5-alpha-prime NA seed:cpd26750 MNXM11157 core-lps-hp NA seed:cpd16095 MNXM11158 D-Xylosylprotein C9H14N2O7R2 0 NA seed:cpd12092 MNXM11160 trans-coumaryl acetate C11H12O3 0 192.2112 InChI=1S/C11H12O3/c1-9(12)14-8-2-3-10-4-6-11(13)7-5-10/h2-7,13H,8H2,1H3/b3-2+ CC(=O)OC\C=C\c1ccc(O)cc1 chebi:73346 UUEPXFWSBUIUAZ-NSCUHMNNSA-N MNXM11161 coumermycin A1 C55H57N5O20 -2 1108.0637 InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/p-2/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1 CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4c[nH]c(C(=O)Nc5c([O-])c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](OC(=O)c8ccc(C)[nH]8)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C chebi:3907 WTIJXIZOODAMJT-DHFGXMAYSA-L MNXM11162 CPD-10359 NA seed:cpd22650 MNXM11164 CPD-12086 NA seed:cpd23226 MNXM11165 CPD-12088 NA seed:cpd23228 MNXM11166 CPD-12089 NA seed:cpd23229 MNXM11167 CPD-12090 NA seed:cpd23230 MNXM11168 CPD-12091 NA seed:cpd23231 MNXM11169 CPD-12106 NA seed:cpd23241 MNXM11170 CPD-12378 NA seed:cpd23380 MNXM11174 alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol (C5H8)n.C48H82N2O27P2 -2 chebi:132510 MNXM11175 alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol C114H188N2O32P2 -2 2160.6553 InChI=1S/C114H190N2O32P2/c1-72(2)35-20-36-73(3)37-21-38-74(4)39-22-40-75(5)41-23-42-76(6)43-24-44-77(7)45-25-46-78(8)47-26-48-79(9)49-27-50-80(10)51-28-52-81(11)53-29-54-82(12)55-30-56-83(13)57-31-58-84(14)59-32-60-85(15)61-33-62-86(16)63-34-64-87(17)65-66-138-149(133,134)148-150(135,136)147-111-96(116-89(19)122)101(127)107(93(70-120)142-111)144-110-95(115-88(18)121)100(126)108(92(69-119)141-110)145-114-106(132)109(146-113-105(131)103(129)98(124)91(68-118)140-113)99(125)94(143-114)71-137-112-104(130)102(128)97(123)90(67-117)139-112/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,87,90-114,117-120,123-132H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-71H2,1-19H3,(H,115,121)(H,116,122)(H,133,134)(H,135,136)/p-2/b73-37+,74-39+,75-41-,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-57-,84-59-,85-61-,86-63-/t87?,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,104+,105+,106+,107-,108-,109+,110+,111-,112+,113-,114+/m1/s1 CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C metacyc:CPD-5162 BKUXVZCTYBVOAV-WPBMQZSPSA-L MNXM11176 alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol (C5H8)n.C66H112N2O42P2 -2 chebi:132515 MNXM11177 alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol (C5H8)n.C72H122N2O47P2 -2 chebi:132516 MNXM11178 alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol (C5H8)n.C78H132N2O52P2 -2 chebi:132517 MNXM11179 alpha-D-Man-a-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol C144H238N2O57P2 -2 2971.3583 InChI=1S/C144H240N2O57P2/c1-77(2)35-20-36-78(3)37-21-38-79(4)39-22-40-80(5)41-23-42-81(6)43-24-44-82(7)45-25-46-83(8)47-26-48-84(9)49-27-50-85(10)51-28-52-86(11)53-29-54-87(12)55-30-56-88(13)57-31-58-89(14)59-32-60-90(15)61-33-62-91(16)63-34-64-92(17)65-66-184-204(178,179)203-205(180,181)202-136-106(146-94(19)156)116(166)128(102(74-154)192-136)195-135-105(145-93(18)155)115(165)129(101(73-153)191-135)196-141-127(177)131(198-143-134(122(172)112(162)99(71-151)189-143)201-144-133(121(171)111(161)100(72-152)190-144)200-140-125(175)119(169)109(159)97(69-149)187-140)114(164)104(194-141)76-183-138-126(176)130(113(163)103(193-138)75-182-137-123(173)117(167)107(157)95(67-147)185-137)197-142-132(120(170)110(160)98(70-150)188-142)199-139-124(174)118(168)108(158)96(68-148)186-139/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,92,95-144,147-154,157-177H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-76H2,1-19H3,(H,145,155)(H,146,156)(H,178,179)(H,180,181)/p-2/b78-37+,79-39+,80-41-,81-43-,82-45-,83-47-,84-49-,85-51-,86-53-,87-55-,88-57-,89-59-,90-61-,91-63-/t92?,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128-,129-,130+,131+,132+,133+,134+,135+,136-,137+,138+,139-,140-,141+,142-,143-,144-/m1/s1 CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C metacyc:CPD-5167 YRUUGXZUKTWFST-HPIDHRFDSA-L MNXM11180 alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol (C5H8)n.C90H152N2O62P2 -2 chebi:132520 MNXM11181 alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol (C5H8)n.C96H162N2O67P2 -2 chebi:132521 MNXM11182 alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol (C5H8)n.C102H172N2O72P2 -2 chebi:132522 MNXM11183 Protein-omega-N-(ADP-D-ribosyl)-L-arginine C22H33N10O15P2R2 -1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O chebi:80241 MNXM11186 CPD-6262 NA seed:cpd24628 MNXM11188 CPD-8202 NA seed:cpd25089 MNXM11189 CPD-8541 NA seed:cpd25342 MNXM11193 [eIF5A-precursor]-deoxyhypusine C11H22N4O2R2 0 NA seed:cpd13045 MNXM11194 poly-beta-1,6-N-acetyl-D-glucosamine chebi:67063 MNXM11195 CPD1G-124 C62H111N5O8P -1 1085.5478 InChI=1S/C62H112N5O8P/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-26-31-36-41-51-46-53(51)43-38-33-28-24-25-29-34-39-44-54-47-52(54)42-37-32-27-22-19-16-13-11-14-17-20-23-30-35-40-45-56(68)75-76(71,72)73-48-55-58(69)59(70)62(74-55)67-50-66-57-60(63)64-49-65-61(57)67/h49-55,58-59,62,69-70H,2-48H2,1H3,(H,71,72)(H2,63,64,65)/p-1/t51?,52?,53?,54?,55-,58-,59-,62-/m1/s1 [H]C1(CCCCCCCCCCCCCCCCCC)CC1([H])CCCCCCCCCCC1([H])CC1([H])CCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])O seed:cpd26566 WEZKVQUDSKEODW-VMDFNRFRSA-M MNXM11196 CPD1G-204 C69H127N5O9P -1 1201.7491 InChI=1S/C69H128N5O9P/c1-4-5-6-7-8-9-10-11-12-14-19-24-29-34-39-44-49-58(2)61(80-3)52-47-42-37-32-27-22-18-17-21-26-31-36-41-46-51-60-54-59(60)50-45-40-35-30-25-20-15-13-16-23-28-33-38-43-48-53-63(75)83-84(78,79)81-55-62-65(76)66(77)69(82-62)74-57-73-64-67(70)71-56-72-68(64)74/h56-62,65-66,69,76-77H,4-55H2,1-3H3,(H,78,79)(H2,70,71,72)/p-1/t58?,59?,60?,61?,62-,65-,66-,69-/m1/s1 [H]C(C)(CCCCCCCCCCCCCCCCCC)C([H])(CCCCCCCCCCCCCCCCC1([H])CC1([H])CCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])O)OC seed:cpd26579 PKNCKRDTNMPDGF-DWUGNXIESA-M MNXM11197 CPD1G-252 C70H129N5O9P -1 1215.7757 InChI=1S/C70H130N5O9P/c1-5-6-7-8-9-10-11-12-13-15-19-25-30-35-40-45-50-59(3)62(81-4)52-47-42-37-32-27-22-18-20-24-29-34-39-44-49-58(2)61-54-60(61)51-46-41-36-31-26-21-16-14-17-23-28-33-38-43-48-53-64(76)84-85(79,80)82-55-63-66(77)67(78)70(83-63)75-57-74-65-68(71)72-56-73-69(65)75/h56-63,66-67,70,77-78H,5-55H2,1-4H3,(H,79,80)(H2,71,72,73)/p-1/t58?,59?,60?,61?,62?,63-,66-,67-,70-/m1/s1 [H]C(C)(CCCCCCCCCCCCCCCCCC)C([H])(CCCCCCCCCCCCCCCC([H])(C)C1([H])CC1([H])CCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])O)OC seed:cpd26580 GFCMIDIMFCTAQL-ANSBXWRMSA-M MNXM11198 CPD1G-360 C70H127N5O9P -1 1213.7598 InChI=1S/C70H128N5O9P/c1-3-4-5-6-7-8-9-10-11-15-20-25-30-35-40-45-50-59(2)62(76)53-48-43-38-33-28-23-19-18-22-27-32-37-42-47-52-61-55-60(61)51-46-41-36-31-26-21-16-13-12-14-17-24-29-34-39-44-49-54-64(77)84-85(80,81)82-56-63-66(78)67(79)70(83-63)75-58-74-65-68(71)72-57-73-69(65)75/h57-61,63,66-67,70,78-79H,3-56H2,1-2H3,(H,80,81)(H2,71,72,73)/p-1/t59?,60?,61?,63-,66-,67-,70-/m1/s1 [H]C(C)(CCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC1([H])CC1([H])CCCCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])O seed:cpd26583 YUEXMKVVZQWYDU-QFAWNILUSA-M MNXM11199 CPD1G-408 C70H127N5O9P -1 1213.7598 InChI=1S/C70H128N5O9P/c1-4-5-6-7-8-9-10-11-14-20-25-30-35-40-45-50-59(3)62(76)52-47-42-37-32-27-22-18-17-19-24-29-34-39-44-49-58(2)61-54-60(61)51-46-41-36-31-26-21-15-12-13-16-23-28-33-38-43-48-53-64(77)84-85(80,81)82-55-63-66(78)67(79)70(83-63)75-57-74-65-68(71)72-56-73-69(65)75/h56-61,63,66-67,70,78-79H,4-55H2,1-3H3,(H,80,81)(H2,71,72,73)/p-1/t58?,59?,60?,61?,63-,66-,67-,70-/m1/s1 [H]C(C)(CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC([H])(C)C1([H])CC1([H])CCCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])O seed:cpd26584 LFSDBMUVWSIWPX-DYJPECKTSA-M MNXM11202 Crinine C16H18NO3 1 272.3185 InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/p+1/t11-,15+,16+/m0/s1 [H][C@@]12C[C@@H](O)C=C[C@]11CC[N@H+]2Cc2cc3OCOc3cc12 chebi:31437 RPAORVSEYNOMBR-IUIKQTSFSA-O MNXM11203 bis(beta-D-gentiobiosyl) crocetin C44H64O24 0 976.9646 InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1 C\C(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O chebi:79068 SEBIKDIMAPSUBY-RTJKDTQDSA-N MNXM11205 (Z)-2-buten-1-ol C4H8O 0 72.1057 InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2- [H]\C(C)=C(/[H])CO seed:cpd23791 WCASXYBKJHWFMY-IHWYPQMZSA-N MNXM11206 CRPB-all-trans-Retinal NA seed:cpd26663 MNXM11207 Cu:pyrimidine-2,6-bis(thiocarboxylate) C7H4ClCuNO2S2 0 297.241 InChI=1S/C7H6NO2S2.ClH.Cu/c9-6(11)4-2-1-3-5(8-4)7(10)12;;/h1-4H,(H,9,11)(H,10,12);1H;/q-1;;+4/p-3 Cl[Cu]12SC(=O)C3C=CC=C(N13)C(=O)S2 metacyc:CPD-8208 GVBGAPCNCCWYCF-UHFFFAOYSA-K MNXM11208 Cu:pyrimidine-2,6-bis(thiocarboxylate) radical C7H2NO2S2.Cl2H2.Cu -1 335 InChI=1S/C7H6NO2S2.Cl2H2.Cu/c9-6(11)4-2-1-3-5(8-4)7(10)12;;;/h1-4H,(H,9,11)(H,10,12);2*1H;/q-1;;;+4/CRV:8-1;;; NA seed:cpd25094 NA MNXM11209 Cu:pyrimidine-2-thiocarboxylate, 6-carboxylate C7H3NO3S.ClH.Cu 0 283 InChI=1S/C7H6NO3S.ClH.Cu/c9-6(10)4-2-1-3-5(8-4)7(11)12;;/h1-4H,(H,9,10)(H,11,12);1H;/q-1;;+4/CRV:8-1;; NA seed:cpd25097 NA MNXM11210 cucurbitacin E C32H44O8 0 556.687 InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1 [H][C@@]1([C@H](O)C[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)[C@@](C)(O)C(=O)\C=C\C(C)(C)OC(C)=O chebi:3944 NDYMQXYDSVBNLL-MUYMLXPFSA-N MNXM11211 curcumin 4'-O-beta-D-gentiobioside C33H40O16 0 692.6611 InChI=1S/C33H40O16/c1-44-22-11-16(5-9-20(22)37)3-7-18(35)13-19(36)8-4-17-6-10-21(23(12-17)45-2)47-33-31(43)29(41)27(39)25(49-33)15-46-32-30(42)28(40)26(38)24(14-34)48-32/h3-13,24-35,37-43H,14-15H2,1-2H3/b7-3+,8-4+,18-13-/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33-/m1/s1 [H]\C(=C(\[H])c1ccc(O)c(OC)c1)\C(\O)=C(/[H])C(=O)C(\[H])=C(/[H])c1ccc(O[C@]2([H])O[C@]([H])(CO[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)c(OC)c1 seed:cpd24640 IHJHVEOMJHXPKL-ORWZVCRDSA-N MNXM11214 Cyanidin 3-(6-p-caffeoyl)glucoside C30H25O14 -1 609.5116 InChI=1S/C30H26O14/c31-15-9-19(34)16-11-23(29(42-22(16)10-15)14-3-5-18(33)21(36)8-14)43-30-28(40)27(39)26(38)24(44-30)12-41-25(37)6-2-13-1-4-17(32)20(35)7-13/h1-11,24,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p-1/t24-,26-,27+,28-,30-/m1/s1 O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O chebi:80476 RTVUMLBJQCCROY-SHPGVJHPSA-M MNXM11215 Cyanidin 3-glucoside 5-caffeoylglucoside C36H36O19 0 772.6596 InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)36(54-25)53-24-11-17-22(51-34(24)15-3-5-19(40)21(42)8-15)9-16(38)10-23(17)52-35-33(49)31(47)29(45)26(55-35)13-50-27(43)6-2-14-1-4-18(39)20(41)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80478 DBWNTBWELCRVQD-AQAMAIGXSA-N MNXM11217 Cyanidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside) C36H36O18 0 756.6602 InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-4-7-20(40)21(41)9-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80467 NHTJKRAGLGHCLR-AQAMAIGXSA-N MNXM11218 Cyanidin-3-O-(6''-O-malonyl-2''-O-glucuronyl)glucoside C30H27O20 -3 707.525 InChI=1S/C30H30O20/c31-10-4-13(33)11-6-16(25(46-15(11)5-10)9-1-2-12(32)14(34)3-9)47-30-27(50-29-24(42)21(39)23(41)26(49-29)28(43)44)22(40)20(38)17(48-30)8-45-19(37)7-18(35)36/h1-6,17,20-24,26-27,29-30,38-42H,7-8H2,(H5-,31,32,33,34,35,36,43,44)/p-3/t17-,20-,21+,22+,23+,24-,26+,27-,29+,30-/m1/s1 O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@H]2Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)O[C@@H]([C@H]1O)C([O-])=O chebi:80479 QOHDMYMGZLODBT-HMYIHKNWSA-K MNXM11219 [L-Asp(4-L-Arg)]n-L-Asp C4H7NO4(C10H17N5O4)n InChI=1S/C14H24N6O8/c15-6(11(24)20-8(13(27)28)5-10(22)23)4-9(21)19-7(12(25)26)2-1-3-18-14(16)17/h6-8H,1-5,15H2,(H,19,21)(H,20,24)(H,22,23)(H,25,26)(H,27,28)(H4,16,17,18)/t6?,7-,8?/m0/s1 NA seed:cpd20958 NA MNXM11220 cyclic amide chebi:23443 MNXM11221 3,4-cyclic oxalyl theronolactone C6H5O7 -1 189.1002 InChI=1S/C6H6O7/c7-3(4(8)9)2-1-12-5(10)6(11)13-2/h2-3,7H,1H2,(H,8,9)/p-1 OC(C1COC(=O)C(=O)O1)C([O-])=O seed:cpd24088 FTDFTFXOJYXVTH-UHFFFAOYSA-M MNXM11222 2,3-cyclic oxalyl theronolactone C6H5O7 -1 189.1002 InChI=1S/C6H6O7/c7-1-2-3(4(8)9)13-6(11)5(10)12-2/h2-3,7H,1H2,(H,8,9)/p-1 OCC1OC(=O)C(=O)OC1C([O-])=O seed:cpd24092 NKBSFRFTBUHMJF-UHFFFAOYSA-M MNXM11224 a 3'-terminal ribonucleotide 2',3'-cyclic phosphate residue C5H6O8P2R2 -2 [O-]P(-*)(=O)OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 chebi:83064 MNXM11229 cycloeucalenone C30H48O 0 424.7015 InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,26+,27-,28+,29?,30?/m1/s1 [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@H](C)C(=O)CCC44CC34CC[C@]12C)[C@H](C)CCC(=C)C(C)C metacyc:CPD-12868 NFRXSIOHGADFRG-VALRCWIQSA-N MNXM11230 cyclohexa-1,4-diene-1-carbonyl-CoA C28H38N7O17P3S -4 869.627 InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-4,7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCC=CC1 chebi:28443 WBFPJXYSCWCOLU-TYHXJLICSA-J MNXM11231 cyclohexa-2,5-diene-1-carbonyl-CoA C28H38N7O17P3S -4 869.627 InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4-7,14-17,20-22,26,37-38H,3,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C=CCC=C1 chebi:27610 GHVYLQATKJQWLV-TYHXJLICSA-J MNXM11232 cyclopropanecarboxylic acid C4H5O2 -1 85.0818 InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/p-1 [O-]C(=O)C1CC1 chebi:23500 YMGUBTXCNDTFJI-UHFFFAOYSA-M MNXM11234 Cysteinyldopa C12H16N2O6S 0 316.33 InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1 [NH3+][C@@H](CSc1cc(C[C@H]([NH3+])C([O-])=O)cc(O)c1O)C([O-])=O chebi:81392 SXISMOAILJWTID-BQBZGAKWSA-N MNXM11237 cytidine 2'-phosphate C9H12N3O8P -2 321.1817 InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1 Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP([O-])([O-])=O)c(=O)n1 chebi:77766 YQUAKORMLHPSLZ-XVFCMESISA-L MNXM11240 LSM-22634 C11H15N2O 1 191.2491 InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/p+1 O=c1cccc2C3C[NH2+]CC(C3)Cn12 chebi:111178 ANJTVLIZGCUXLD-UHFFFAOYSA-O MNXM11241 Cytochrome a NA seed:cpd12772 MNXM11243 cytochrome P-450 chebi:38559 MNXM11246 cytochrome-C-ox NA seed:cpd16163 MNXM11247 cytochrome-C-red NA seed:cpd16162 MNXM11248 Cytochromes-C552-Ox NA seed:cpd26788 MNXM11249 Cytochromes-C552-Red NA seed:cpd26789 MNXM11251 Reduced cytochrome cL chebi:81597 MNXM11253 Cytochromes-D-Reduced NA seed:cpd26793 MNXM11254 Cytosine-34-tRNA-Precursors NA seed:cpd26797 MNXM11260 D-2-aminoadipic acid C6H10NO4 -1 160.1484 InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 [NH3+][C@H](CCCC([O-])=O)C([O-])=O chebi:37025 OYIFNHCXNCRBQI-SCSAIBSYSA-M MNXM11261 D-2-aminopentanoic acid C5H11NO2 0 117.1463 InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 CCC[C@@H]([NH3+])C([O-])=O chebi:28804 SNDPXSYFESPGGJ-SCSAIBSYSA-N MNXM11262 D-3-hydroxy-acyl-ACP(n+2) NA seed:cpd16151 MNXM11269 D-alanyl-D-galactosyl-poly(glycerol phosphate) NA seed:cpd16240 MNXM11270 D-altritol C6H14O6 0 182.1718 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6+/m1/s1 OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO chebi:134311 FBPFZTCFMRRESA-KAZBKCHUSA-N MNXM11273 D-Galactonolactone NA seed:cpd14472 MNXM11279 D-glucono-1,4-lactone C6H10O6 0 178.14 InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1 [H][C@@]1(OC(=O)[C@H](O)[C@H]1O)[C@H](O)CO chebi:16165 SXZYCXMUPBBULW-TXICZTDVSA-N MNXM11281 D-isoleucine C6H13NO2 0 131.1729 InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1 CC[C@@H](C)[C@@H]([NH3+])C([O-])=O chebi:27730 AGPKZVBTJJNPAG-RFZPGFLSSA-N MNXM11282 (R)-lactoyl-CoA C24H36N7O18P3S -4 835.567 InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t12-,13-,16-,17-,18+,22-/m1/s1 C[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:70980 VIWKEBOLLIEAIL-AGCMQPJKSA-J MNXM11290 1D-myo-inositol (2,3,4) trisphosphate C6H9O15P3 -6 414.0512 InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4-,5-,6-/m0/s1 [H][C@]1(O)[C@]([H])(O)[C@]([H])(OP([O-])([O-])=O)[C@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]1([H])O seed:cpd24658 GKDKOMAJZATYAY-PTQMNWPWSA-H MNXM11291 1D-myo-inositol 2,4-bisphosphate C6H10O12P2 -4 336.0861 InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4-,5-,6-/m0/s1 O[C@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O chebi:133416 PUVHMWJJTITUGO-PTQMNWPWSA-J MNXM11292 (3R)-3-amino-4-phenylbutan-2-one-[NRPS-pcp] NA seed:cpd26826 MNXM11293 D-Tagatose-1-phosphate C6H11O9P -2 NA bigg:tag1p__D NA MNXM11294 D-talose chebi:28458 MNXM11295 D-threo-3-methylmalic acid C5H6O5 -2 146.0992 InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3-/m1/s1 C[C@H]([C@@H](O)C([O-])=O)C([O-])=O chebi:27736 NPYQJIHHTGFBLN-PWNYCUMCSA-L MNXM11298 (+-)-Dalbergioidin C15H12O6 0 288.2522 InChI=1S/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2 Oc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(O)c1 chebi:65 WNHXBLZBOWXNQO-UHFFFAOYSA-N MNXM11299 12-dihydroamorphigenin C23H24O7 0 412.4325 InChI=1S/C23H24O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-22,24-25H,1,7,9-10H2,2-3H3/t16-,20-,21+,22+/m1/s1 [H][C@@]1(Cc2c(O1)ccc1c2O[C@]2([H])COc3cc(OC)c(OC)cc3[C@]2([H])[C@@]1([H])O)C(=C)CO seed:cpd25789 MMPZIMLLXOEISC-XXMUNEJQSA-N MNXM11301 N2m2mn C42H71N3O31 0 NA bigg:n2m2mn NA MNXM11302 Deacetylated-Peptidoglycan NA seed:cpd26925 MNXM11303 Deacetylcolchicine C20H24NO5 1 358.4077 InChI=1S/C20H23NO5/c1-23-16-8-6-12-13(10-15(16)22)14(21)7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12/h6,8-10,14H,5,7,21H2,1-4H3/p+1/t14-/m0/s1 COc1cc2CC[C@H]([NH3+])c3cc(=O)c(OC)ccc3-c2c(OC)c1OC chebi:80676 HFPMXDMZJUJZBX-AWEZNQCLSA-O MNXM11305 Decahydro-2-naphthoic acid C11H17O2 -1 181.252 InChI=1S/C11H18O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h8-10H,1-7H2,(H,12,13)/p-1 [O-]C(=O)C1CCC2CCCCC2C1 chebi:34667 MYVFQFVSXKPBEM-UHFFFAOYSA-M MNXM11306 trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose C55H88O8P -1 908.2567 InChI=1S/C55H89O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-53,55-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,55+/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)C1=O chebi:65067 UXICLCQXEMXOGQ-JOAXIEPRSA-M MNXM11307 trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate C55H89O11P2 -3 988.2377 InChI=1S/C55H92O11P2/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-68(61,62)66-55-54(57)53(56)52(65-55)41-64-67(58,59)60/h21,23,25,27,29,31,33,35,37,39,52-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)(H2,58,59,60)/p-3/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:66937 NUWRQHMMPHBACN-VSQGLHABSA-K MNXM11308 trans,octacis-decaprenylphospho-beta-D-ribofuranose C55H90O8P -1 910.2726 InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chebi:66881 YRIPSPRNAZBQAG-VSQGLHABSA-M MNXM11309 decarboxy-S-adenosyl-L-methionine NA seed:cpd16165 MNXM11311 Deguelin C23H22O6 0 394.4172 InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1 [H][C@@]12COc3cc(OC)c(OC)cc3[C@]1([H])C(=O)c1ccc3OC(C)(C)C=Cc3c1O2 chebi:4357 ORDAZKGHSNRHTD-UXHICEINSA-N MNXM11312 abietatriene C20H30 0 270.4522 InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20+/m0/s1 [H][C@@]12CCc3cc(ccc3[C@@]1(C)CCCC2(C)C)C(C)C chebi:86062 QUUCYKKMFLJLFS-AZUAARDMSA-N MNXM11313 dehydroabietadiene-diol C20H30O2 0 302.451 InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17-18,21-22H,5,7,9-11H2,1-4H3/t17?,19-,20-/m1/s1 [H]C12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C(O)O)C(C)C seed:cpd25398 VAXDGLVOSGCOMC-IPNZSQQUSA-N MNXM11315 Dedoldp U C1025H1650O70P20 NA bigg:dedoldp_U NA MNXM11317 Dedolp U C1025H1650O40P10 NA bigg:dedolp_U NA MNXM11319 Dedol U C1025H1660O10 NA bigg:dedol_U NA MNXM11320 dehydroprephenate C10H10O6 -2 226.1839 InChI=1S/C10H12O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1,3,6,11H,2,4-5H2,(H,13,14)(H,15,16)/p-2/t6-,10-/m0/s1 O[C@@H]1CC[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O metacyc:CPD-12681 MXUSKESWNDDUIC-WKEGUHRASA-L MNXM11322 Deinoxanthin C40H54O3 0 582.855 InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t38-/m1/s1 C\C(\C=C\CC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C[C@@H](O)C1(C)C chebi:80464 GJFBHWJTMDTLNX-UWCSZFODSA-N MNXM11323 delphinidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside) C30H25O14 -1 609.5116 InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p-1/t23-,26-,27+,28-,30-/m1/s1 O[C@@H]1[C@@H](COC(=O)\C=C/c2ccc(O)cc2)O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O chebi:75675 DHTPVCYNNWQRMN-LHRGPQAGSA-M MNXM11324 Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside) C30H25O15 -1 625.511 InChI=1S/C30H26O15/c31-14-8-17(33)15-10-22(29(43-21(15)9-14)13-6-19(35)25(38)20(36)7-13)44-30-28(41)27(40)26(39)23(45-30)11-42-24(37)4-2-12-1-3-16(32)18(34)5-12/h1-10,23,26-28,30,39-41H,11H2,(H6-,31,32,33,34,35,36,37,38)/p-1/t23-,26-,27+,28-,30-/m1/s1 O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O chebi:80474 CPESTIBYQUOXSA-LHRGPQAGSA-M MNXM11325 Delphinidin 3-O-3'',6''-O-dimalonylglucoside C27H21O18 -3 633.4465 InChI=1S/C27H24O18/c28-10-3-12(29)11-5-16(25(42-15(11)4-10)9-1-13(30)22(38)14(31)2-9)43-27-24(40)26(45-21(37)7-19(34)35)23(39)17(44-27)8-41-20(36)6-18(32)33/h1-5,17,23-24,26-27,39-40H,6-8H2,(H6-,28,29,30,31,32,33,34,35,38)/p-3/t17-,23-,24-,26+,27-/m1/s1 O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1OC(=O)CC([O-])=O chebi:80426 VXCZGIIAIJXTMN-WETICWMGSA-K MNXM11326 Delphinidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside) C36H36O19 0 772.6596 InChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)36(54-24)53-23-11-18-21(51-34(23)15-7-19(40)27(43)20(41)8-15)9-17(39)10-22(18)52-35-33(49)31(47)29(45)25(55-35)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80468 QBLJGCXJENARAY-QHVGLBQHSA-N MNXM11327 delta-aminovalerate C5H13NO2 0 NA seed:cpd17076 MNXM11328 Delta-GalA-rhamnogalacturonan NA seed:cpd26931 MNXM11329 Delta4-hexadecenoyl-ACPs NA seed:cpd26933 MNXM11331 Dmantipyrine C10H10N2O 0 NA bigg:dmantipyrine NA MNXM11332 DMK-7 C45H62O2 0 634.9726 InChI=1S/C45H62O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33H,11-16,18,20,22,24,26,28,32H2,1-8H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-31+ [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=O)c2ccccc2C1=O)=C(\C)CCC=C(C)C seed:cpd25803 GJIGVPBRJFOUGD-SSQLMYNASA-N MNXM11333 Demethylmenaquinones NA seed:cpd26938 MNXM11334 demethylphylloquinol C30H46O2 0 438.685 InChI=1S/C30H46O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24,31-32H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)c2ccccc2c1O chebi:87844 AEFNZGGBWOQYID-KQPZCCJBSA-N MNXM11336 densipolate C18H31O3 -1 295.4375 InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-4,9,12,17,19H,2,5-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b4-3-,12-9-/t17-/m1/s1 [H]\C(CC)=C(/[H])CC[C@@]([H])(O)C\C([H])=C(\[H])CCCCCCCC([O-])=O seed:cpd23286 OKIDIWHWTIMACU-MNEPGTOVSA-M MNXM11338 (-)-deoxypodophyllotoxin C22H22O7 0 398.4059 InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1 [H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3cc1C2 chebi:4429 ZGLXUQQMLLIKAN-SVIJTADQSA-N MNXM11339 Dephospho-[[hydroxymethylglutaryl-CoA reductase (NADPH)]kinase] NA seed:cpd12627 MNXM11340 Dermatan (C28H42N2O31S3)2 0 1000 NA seed:cpd11678 MNXM11343 desmethyl dehydrophos C10H20N3O5P 0 293.2567 InChI=1S/C10H20N3O5P/c1-6(2)4-8(13-9(14)5-11)10(15)12-7(3)19(16,17)18/h6,8H,3-5,11H2,1-2H3,(H,12,15)(H,13,14)(H2,16,17,18) CC(C)CC([NH+]=C([O-])C[NH3+])C([O-])=[NH+]C(=C)P(O)([O-])=O seed:cpd23667 JNCOZOLNZNSFRQ-UHFFFAOYSA-N MNXM11344 desoxyhemigossypol-6-methyl ether C16H18O3 0 258.3123 InChI=1S/C16H18O3/c1-8(2)13-10-5-9(3)6-12-14(10)11(7-19-12)15(17)16(13)18-4/h5-6,8,17H,7H2,1-4H3 COc1c(O)c2COc3cc(C)cc(c1C(C)C)c23 seed:cpd25719 ZMCDJIAUWJBTEN-UHFFFAOYSA-N MNXM11345 dexmedetomidine C13H16N2 0 200.2795 InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1 C[C@H](c1c[nH]cn1)c1cccc(C)c1C chebi:4466 CUHVIMMYOGQXCV-NSHDSACASA-N MNXM11347 DHK-OH C16H15O7 -1 319.2866 InChI=1S/C16H16O7/c1-6-12-8(4-7(23-6)5-11(19)20)15(21)13-9(17)2-3-10(18)14(13)16(12)22/h2-3,6-7,17-18,21-22H,4-5H2,1H3,(H,19,20)/p-1/t6-,7+/m1/s1 C[C@H]1O[C@H](CC([O-])=O)Cc2c(O)c3c(O)ccc(O)c3c(O)c12 chebi:81704 YVNZMUZXESMJTM-RQJHMYQMSA-M MNXM11348 di-acyl phosphatidylinositol mannoside di-mannose (tuberculosis) C88H164O25P -1 1651 NA seed:cpd15919 MNXM11350 di-trans, poly-cis-polyprenyl diphosphate (C80) C80H129O7P2 -3 1264.8252 InChI=1S/C80H132O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64H2,1-17H3,(H,84,85)(H2,81,82,83)/p-3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61-,80-63- [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP([O-])([O-])=O)=C(\C)CCC=C(C)C seed:cpd22783 TUNIPIPDJADHSR-HIQRJCTMSA-K MNXM11352 Di-trans-poly-cis-polyprenyl-PP NA seed:cpd26957 MNXM11353 diacetylchitobiose-6'-phosphate C16H27N2O14P -2 502.3654 InChI=1S/C16H29N2O14P/c1-5(20)17-9-13(24)14(7(3-19)30-15(9)25)32-16-10(18-6(2)21)12(23)11(22)8(31-16)4-29-33(26,27)28/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H2,26,27,28)/p-2/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1 CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O chebi:64883 KYKNQNQCPWDNAK-CBTAGEKQSA-L MNXM11354 Diacylglycerol pyrophosphate (yeast specific) C3540H6544O1100P200 -300 NA bigg:dagpy_SC NA MNXM11355 Diacylglycerylhomoserine C9H13NO7R2 0 [NH3+]C(CCOCC(COC([*])=O)OC([*])=O)C([O-])=O chebi:81557 MNXM11357 diaminobutyryl-citryl-ethanolamino-alpha-ketoglutarate C17H23N3O12 -2 461.3785 InChI=1S/C17H25N3O12/c18-9(13(24)25)2-4-19-10(21)7-16(30,14(26)27)8-12(23)32-6-5-20-11(22)1-3-17(20,31)15(28)29/h9,30-31H,1-8,18H2,(H,19,21)(H,24,25)(H,26,27)(H,28,29)/p-2 [NH3+]C(CC[NH+]=C([O-])CC(O)(CC(=O)OCCN1C(=O)CCC1(O)C([O-])=O)C([O-])=O)C([O-])=O seed:cpd23480 VUKVSABSXJCFCP-UHFFFAOYSA-L MNXM11358 Dianteisoheptadecanoylphosphatidylglycerophosphate C40H78O13P2 -2 828 NA seed:cpd15717 MNXM11359 Dianteisoheptadecanoylphosphatidylserine C40H76NO10P -2 761 NA seed:cpd15690 MNXM11360 Dianteisopentadecanoylphosphatidylglycerophosphate C36H70O13P2 -2 772 NA seed:cpd15720 MNXM11361 Dianteisopentadecanoylphosphatidylserine C36H68NO10P -2 705 NA seed:cpd15693 MNXM11362 dibenzothiophene 5,5-dioxide C12H8O2S 0 216.256 InChI=1S/C12H8O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h1-8H O=S1(=O)c2ccccc2-c2ccccc12 chebi:90356 IKJFYINYNJYDTA-UHFFFAOYSA-N MNXM11363 dibenzothiophene 5-oxide C12H8OS 0 200.256 InChI=1S/C12H8OS/c13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H O=s1c2ccccc2c2ccccc12 chebi:23683 NGDPCAMPVQYGCW-UHFFFAOYSA-N MNXM11367 Dihydro-NAME C21H17O8 -1 397.3554 InChI=1S/C21H18O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,9,22-23,27H,6,8H2,1-2H3/p-1 COC(=O)Cc1cc2C(=O)c3cccc([O-])c3C(=O)c2c(O)c1C(=O)CC(C)O chebi:31486 PUVXBJLNMVCYJW-UHFFFAOYSA-M MNXM11368 dihydroartemisinate C15H23O2 -1 235.3425 InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/p-1/t10-,11-,12+,13+,14+/m1/s1 [H][C@]1(CC[C@@H](C)[C@]2([H])CCC(C)=C[C@]12[H])[C@@H](C)C([O-])=O metacyc:CPD-7559 JYGAZEJXUVDYHI-DGTMBMJNSA-M MNXM11369 dihydroartemisinic acid hydroperoxide C15H23O4 -1 267.3413 InChI=1S/C15H24O4/c1-9-4-5-12(10(2)14(16)17)13-8-15(3,19-18)7-6-11(9)13/h8-12,18H,4-7H2,1-3H3,(H,16,17)/p-1/t9-,10?,11?,12+,15?/m1/s1 [H]C(C)(C([O-])=O)[C@]1([H])CC[C@@]([H])(C)C2([H])CCC(C)(OO)C=C12 seed:cpd24794 WCRHLQJCUOBAKM-CJJGTGQVSA-M MNXM11370 dihydroconiferyl alcohol C10H14O3 0 182.2164 InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3 COc1cc(CCCO)ccc1O chebi:4559 MWOMNLDJNQWJMK-UHFFFAOYSA-N MNXM11371 dihydroconiferyl aldehyde C10H12O3 0 180.2005 InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-7,12H,2-3H2,1H3 COc1cc(CCC=O)ccc1O seed:cpd22989 KIEATOGEYUWTSR-UHFFFAOYSA-N MNXM11372 dihydrocorphinate C42H45N6NiO14 916.549 NA seed:cpd24796 MNXM11373 dihydrocurcumin C21H22O6 0 370.3958 InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-12,24-25H,4,8,13H2,1-2H3/b7-3+ COc1cc(CCC(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O chebi:67262 MUYJSOCNDLUHPJ-XVNBXDOJSA-N MNXM11374 (S)-4',7-dihydroxyisoflavanone C15H12O4 0 256.2534 InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2/t13-/m1/s1 [H][C@@]1(COc2cc(O)ccc2C1=O)c1ccc(O)cc1 seed:cpd23494 JHYXBPPMXZIHKG-CYBMUJFWSA-N MNXM11375 dihydrodemethylsterigmatocystin C17H12O6 0 312.2736 InChI=1S/C17H12O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-3,6-7,17-19H,4-5H2/t7-,17+/m0/s1 [H][C@]12OCC[C@@]1([H])c1c(O2)cc(O)c2c1oc1cccc(O)c1c2=O seed:cpd24509 WUSMTEDKVPWFDN-BWKAKNAASA-N MNXM11378 Dihydrofurano derivative NA seed:cpd13048 MNXM11379 dihydrofuro-7-O-methylluteone C21H20O7 0 384.3793 InChI=1S/C21H20O7/c1-21(2,25)17-7-12-15(26-3)8-16-18(20(12)28-17)19(24)13(9-27-16)11-5-4-10(22)6-14(11)23/h4-6,8-9,17,22-23,25H,7H2,1-3H3 COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c2OC(Cc12)C(C)(C)O chebi:55487 QGZBAODZZJPSGQ-UHFFFAOYSA-N MNXM11380 dihydrogeranylgeranyl-bacteriochlorophyll a C55H70MgN4O6 907.486 NA seed:cpd25557 MNXM11381 dihydrogeranylgeranyl-bacteriopheophytin C55H71N4O6 -1 883 InChI=1S/C55H71N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h17,19,25,27-29,32,34-35,39-40,57,59H,13-16,18,20-24,26H2,1-12H3/q-1/b31-19+,33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t32?,34?,35-,39?,40-/m0/s1/CRV:51-1 NA seed:cpd25564 NA MNXM11382 dihydrogeranylgeranyl chlorophyll a C55H67MgN4O5 -1 888.45 InChI=1S/C55H68N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,26,28-30,33,37,41H,1,14-17,19,21-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-2;+2/p-1/b32-20+,34-26+;/t33-,37+,41+;/m1./s1 CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CC\C=C(/C)CCC=C(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C-](C(=O)OC)C6=c31 metacyc:CPD-7004 QHUCPLMRABCZRD-USXFXJNZSA-M MNXM11383 22-[(1R,3S)-5,9,10-trihydroxy-1-methyl-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetate C16H15O6 -1 303.2872 InChI=1S/C16H16O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17,20-21H,5-6H2,1H3,(H,18,19)/p-1/t7-,8+/m1/s1 [H][C@@]1(CC([O-])=O)Cc2c(O)c3cccc(O)c3c(O)c2[C@@H](C)O1 metacyc:CPD-19413 GBBQTBKHHWHZSJ-SFYZADRCSA-M MNXM11384 DIHYDROLIPOYL-GCVH NA seed:cpd26863 MNXM11386 dihydroorotic acid C5H5N2O4 -1 157.1047 InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1 [O-]C(=O)C1CC(=O)NC(=O)N1 chebi:30865 UFIVEPVSAGBUSI-UHFFFAOYSA-M MNXM11387 Dihydroshikonofuran C16H20O3 0 260.3282 InChI=1S/C16H20O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-9,16-18H,3,5,10H2,1-2H3 CC(C)=CCCC1=CC(OC1)c1cc(O)ccc1O chebi:81532 RLSJCCIBFMIPMJ-UHFFFAOYSA-N MNXM11388 dihydrosterculate C19H35O2 -1 295.4805 InChI=1S/C19H36O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/p-1 CCCCCCCCC1CC1CCCCCCCC([O-])=O seed:cpd26864 PDXZQLDUVAKMBQ-UHFFFAOYSA-M MNXM11389 dihydrosterigmatocystin C18H14O6 0 326.3002 InChI=1S/C18H14O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-4,7-8,18-19H,5-6H2,1H3/t8-,18+/m0/s1 [H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O chebi:72677 RHGQIWVTIHZRLI-DCXZOGHSSA-N MNXM11390 DHP-mOx-NS-DHB C24H31N4O7 1 487.525 InChI=1S/C24H30N4O7/c1-14-20(28-24(35-14)15-7-8-17(29)19(31)13-15)23(34)27-12-4-10-25-9-3-11-26-22(33)16-5-2-6-18(30)21(16)32/h2,5-8,13-14,20,25,29-32H,3-4,9-12H2,1H3,(H,26,33)(H,27,34)/p+1/t14-,20?/m1/s1 [H][C@]1(C)OC(=NC1([H])C([O-])=[NH+]CCC[NH2+]CCC[NH+]=C(O)c1cccc(O)c1[O-])c1ccc(O)c(O)c1 seed:cpd23155 FNJFOXJURHYRMA-QMRFKDRMSA-O MNXM11391 9-(alpha-D-glucosyl)dihydrozeatin C16H25N5O6 0 383.3996 InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8?,9-,11-,12+,13-,16+/m1/s1 CC(CO)CCNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:72612 DRPMMLWYLAPTPK-CLORPHGJSA-N MNXM11392 Diisoheptadecanoylphosphatidylglycerophosphate C40H78O13P2 -2 828 NA seed:cpd15716 MNXM11393 Diisoheptadecanoylphosphatidylserine C40H76NO10P -2 761 NA seed:cpd15689 MNXM11394 Diisohexadecanoylphosphatidylglycerophosphate C38H74O13P2 -2 800 NA seed:cpd15721 MNXM11395 Diisohexadecanoylphosphatidylserine C38H72NO10P -2 733 NA seed:cpd15694 MNXM11396 Diisopentadecanoylphosphatidylglycerophosphate C36H70O13P2 -2 772 NA seed:cpd15719 MNXM11397 Diisopentadecanoylphosphatidylserine C36H68NO10P -2 705 NA seed:cpd15692 MNXM11398 Diisotetradecanoylphosphatidylglycerophosphate C34H66O13P2 -2 744 NA seed:cpd15718 MNXM11399 Diisotetradecanoylphosphatidylserine C34H64NO10P -2 677 NA seed:cpd15691 MNXM11400 dimethyl diselenide C2H6Se2 0 187.99 InChI=1S/C2H6Se2/c1-3-4-2/h1-2H3 C[Se][Se]C seed:cpd23188 VLXBWPOEOIIREY-UHFFFAOYSA-N MNXM11402 dimethylselenoniopropanoate C5H10O2Se 0 181.09 InChI=1S/C5H10O2Se/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3 C[Se+](C)CCC([O-])=O metacyc:CPD-13770 DBCGWLLKQUWQLH-UHFFFAOYSA-N MNXM11403 dimethylsulfonio-2-hydroxybutanoate C6H12O3S 0 164.223 InChI=1S/C6H12O3S/c1-10(2)4-3-5(7)6(8)9/h5,7H,3-4H2,1-2H3 C[S+](C)CCC(O)C([O-])=O metacyc:CPD-10470 BEBZGOSIJCIAKQ-UHFFFAOYSA-N MNXM11404 dimethylsulfoniopropioyl-CoA C26H41N7O17P3S2 -3 880.693 InChI=1S/C26H44N7O17P3S2/c1-26(2,21(37)24(38)29-7-5-16(34)28-8-9-54-17(35)6-10-55(3)4)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,5-12H2,1-4H3,(H7-,27,28,29,30,31,34,38,39,40,41,42,43,44,45)/p-3/t15-,19-,20-,21+,25-/m1/s1 C[S+](C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 metacyc:CPD-10473 MVWHJSIFNIUPBH-ZMHDXICWSA-K MNXM11405 DIPHTINE NA seed:cpd26874 MNXM11406 deoxyhumulone C21H30O4 0 346.4605 InChI=1S/C21H30O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h7-8,14,23-25H,9-11H2,1-6H3 CC(C)CC(=O)c1c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c1O chebi:134345 NQYBQBZOHCACCR-UHFFFAOYSA-N MNXM11408 DsT antigen C36H56N3O26X -2 NA bigg:dsT_antigen MNXM11409 L-djenkolic acid C7H14N2O4S2 0 254.327 InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 [NH3+][C@@H](CSCSC[C@H]([NH3+])C([O-])=O)C([O-])=O chebi:6211 JMQMNWIBUCGUDO-WHFBIAKZSA-N MNXM11411 dimethylselenopropanoate-amine C5H15NSe 2 168.14 InChI=1S/C5H14NSe/c1-7(2)5-3-4-6/h3-6H2,1-2H3/q+1/p+1 C[Se+](C)CCC[NH3+] metacyc:CPD-13719 BEZWFOOGYOXQPU-UHFFFAOYSA-O MNXM11412 dimethylsulfoniopropanoate-amine C5H15NS 2 121.243 InChI=1S/C5H14NS/c1-7(2)5-3-4-6/h3-6H2,1-2H3/q+1/p+1 C[S+](C)CCC[NH3+] metacyc:CPD-10471 XTPSFJKQTTVFCK-UHFFFAOYSA-O MNXM11413 DNA 2,6-diamino-5-formamido-3,4-dihydro-4-oxopyrimidine C20H28N5O18P3R2 -4 [H]O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H](Nc2nc(N)[nH]c(=O)c2NC=O)O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O chebi:80661 MNXM11416 DNA with lesion NA seed:cpd25081 MNXM11417 DNA, Shewanella oneidensis MR-1 C977H1127N373O600P100 30773 NA seed:cpd17006 MNXM11418 DNA adenine chebi:17956 MNXM11419 DNA-Adjacent-Pyrimidines NA seed:cpd26888 MNXM11420 DNA cytosine chebi:17873 MNXM11421 DNA-Hydroxymethyl-cytosines NA seed:cpd26895 MNXM11422 DNA-Segment-Placeholder NA seed:cpd26898 MNXM11424 DNA-with-mismatch NA seed:cpd26914 MNXM11425 DNA-With-Recognition-Site NA seed:cpd26905 MNXM11427 Dcsptn1 C22H33O2 -1 NA bigg:dcsptn1 NA MNXM11428 docosanedioate C22H40O4 -2 368.5517 InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)/p-2 [O-]C(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O chebi:76299 DGXRZJSPDXZJFG-UHFFFAOYSA-L MNXM11429 docosanoyl-ACP C33H63N2O8PRS -1 NA seed:cpd16909 MNXM11430 (13Z)-docosenoyl-CoA C43H72N7O17P3S -4 1084.057 InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b12-11-/t32-,36-,37-,38+,42-/m1/s1 CCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:74068 OWGHRDKRIGXBJM-SPZFTOIUSA-J MNXM11431 dodecan-1-ol C12H26O 0 186.3342 InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3 CCCCCCCCCCCCO chebi:28878 LQZZUXJYWNFBMV-UHFFFAOYSA-N MNXM11432 dodecanal C12H24O 0 184.3184 InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3 [H]C(=O)CCCCCCCCCCC chebi:27836 HFJRKMMYBMWEAD-UHFFFAOYSA-N MNXM11433 all-trans-dodecaprenyl diphosphate C60H97O7P2 -3 992.3571 InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41+,58-43+,59-45+,60-47+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O chebi:84602 WURMRKUXTPWSRM-GNZYJLLNSA-K MNXM11435 Doldp U C1025H1670O70P20 NA bigg:doldp_U NA MNXM11436 Dolichotheline C10H17N3O 0 195.2615 InChI=1S/C10H17N3O/c1-8(2)5-10(14)12-4-3-9-6-11-7-13-9/h6-8H,3-5H2,1-2H3,(H,11,13)(H,12,14) CC(C)CC(=O)NCCc1c[nH]cn1 chebi:80664 IYVCRLBHSDTDKL-UHFFFAOYSA-N MNXM11440 DPA NA NA NA reactome:2066764 NA MNXM11444 double-stranded RNA chebi:67208 MNXM11445 dTDP-2,6-dideoxy-D-kanosamine C16H26N3O13P2 -1 530.338 InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-1/t8-,9-,10+,11-,12-,13-,14-/m1/s1 C[C@H]1O[C@@H](C[C@@H]([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:81459 CEQVCLWWGAYCPR-JANNVIMPSA-M MNXM11450 dTDP-3-oxo-2,6-dideoxy-D-glucose C16H22N2O14P2 -2 528.2995 InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-14,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,11-,12-,13-,14-/m1/s1 C[C@H]1O[C@@H](CC(=O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:81458 CZNNQWMLAHSKRA-RRLVPJIRSA-L MNXM11451 dTDP-3-oxo-4,6-dideoxy-alpha-D-glucose C16H22N2O14P2 -2 528 NA seed:cpd04022 MNXM11453 dTDP-4-oxo-2,6-dideoxy-D-allose C16H22N2O14P2 -2 528.2995 InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,10+,11-,12-,13-/m1/s1 C[C@H]1O[C@@H](C[C@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:29722 AONILRCSLAIOQE-KISRQWFGSA-L MNXM11454 dTDP-(2R,4S,6S)-4,6-dihydroxy-2,4-dimethyloxan-3-one C17H24N2O14P2 -2 542.3261 InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-2/t9-,10+,11-,12-,13-,17+/m1/s1 [H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP([O-])(=O)OP([O-])(=O)O[C@]1([H])C[C@](C)(O)C(=O)[C@@]([H])(C)O1)n1cc(C)c(O)nc1=O seed:cpd24107 JOZTVKXGCLUNKC-XXXNSVIPSA-L MNXM11455 dTDP-(2R,4R,6S)-4,6-dihydroxy-2,4-dimethyloxan-3-one C17H24N2O14P2 -2 542.3261 InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-2/t9-,10+,11-,12-,13-,17-/m1/s1 [H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP([O-])(=O)OP([O-])(=O)O[C@]1([H])C[C@@](C)(O)C(=O)[C@@]([H])(C)O1)n1cc(C)c(O)nc1=O seed:cpd24111 JOZTVKXGCLUNKC-RMNYBWTPSA-L MNXM11456 dTDP-4-dehydro-6-deoxy-beta-D-allose C16H22N2O15P2 -2 544.2989 InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12-,13-,15+/m1/s1 C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O chebi:74145 PSXWNITXWWECNY-ILILVKBRSA-L MNXM11458 dTDP-4-oxo-3-methyl-2,6-dideoxy-beta-L-glucose C17H24N2O14P2 -2 542 NA seed:cpd04027 MNXM11460 dTDP-alpha-D-forosamine C18H30N3O12P2 -1 542.3918 InChI=1S/C18H31N3O12P2/c1-10-8-21(18(24)19-17(10)23)15-7-13(22)14(31-15)9-29-34(25,26)33-35(27,28)32-16-6-5-12(20(3)4)11(2)30-16/h8,11-16,22H,5-7,9H2,1-4H3,(H,25,26)(H,27,28)(H,19,23,24)/p-1/t11-,12+,13+,14-,15-,16-/m1/s1 C[C@H]1O[C@@H](CC[C@@H]1[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:90947 XZDZLDKUTVVABQ-HIFUNWJGSA-M MNXM11463 dTDP-beta-L-4-epi-vancosamine C17H28N3O13P2 -1 544.3646 InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-1/t9-,10-,11+,12+,13+,14-,17-/m0/s1 C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:75957 HRODALWRJULFHW-FMVYZHRWSA-M MNXM11465 dTDP-beta-L-vancosamine C17H28N3O13P2 -1 544.3646 InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-1/t9-,10-,11+,12+,13+,14+,17-/m0/s1 C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:76839 HRODALWRJULFHW-SWNFMPTGSA-M MNXM11466 dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranose C17H28N3O12P2 -1 528.3652 InChI=1S/C17H29N3O12P2/c1-9-7-20(17(23)19-16(9)22)14-6-12(21)13(30-14)8-28-33(24,25)32-34(26,27)31-15-5-4-11(18-3)10(2)29-15/h7,10-15,18,21H,4-6,8H2,1-3H3,(H,24,25)(H,26,27)(H,19,22,23)/p-1/t10-,11+,12+,13-,14-,15-/m1/s1 C[NH2+][C@H]1CC[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C chebi:90946 JRJYBKLGPOKTLS-YXJLRHLOSA-M MNXM11467 ss-gap-reannealed DNA NA NA NA reactome:84009 NA MNXM11469 Echitovenine C23H29N2O4 1 397.4868 InChI=1S/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/p+1/t14?,21-,22-,23-/m0/s1 [H][C@@]12[NH+]3CC[C@]11C(Nc4ccccc14)=C(C[C@@]2(CCC3)C(C)OC(C)=O)C(=O)OC chebi:4752 UELNVPGLHDEZFM-PKQGEJGHSA-O MNXM11472 EI NA seed:cpd16204 MNXM11473 (11Z,14Z)-icosadienoic acid C20H35O2 -1 307.4912 InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9- CCCCC\C=C/C\C=C/CCCCCCCCCC([O-])=O chebi:73731 XSXIVVZCUAHUJO-HZJYTTRNSA-M MNXM11474 Eicostet C20H31O2 -1 NA bigg:eicostet NA MNXM11476 (9E)-octadecenoate C18H33O2 -1 281.454 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+ CCCCCCCC\C=C\CCCCCCCC([O-])=O chebi:30825 ZQPPMHVWECSIRJ-MDZDMXLPSA-M MNXM11479 Etfox R 0 NA bigg:etfox MNXM11480 Etfrd RH2 0 NA bigg:etfrd MNXM11481 Electrophilic substrate-mycothiol conjugate NA NA NA reactome:879246 NA MNXM11482 elloramycin A C32H36O15 0 660.6192 InChI=1S/C32H36O15/c1-12-19-14(10-16(20(12)29(38)44-7)47-30-25(43-6)24(42-5)23(41-4)13(2)46-30)9-15-21(22(19)34)28(37)32(45-8)18(33)11-17(40-3)27(36)31(32,39)26(15)35/h9-11,13,23-25,27,30,34,36,39H,1-8H3/t13-,23-,24+,25+,27+,30-,31+,32+/m0/s1 CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(OC)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC chebi:78288 OYEXGNNKRQPUBW-FJYHMNRNSA-N MNXM11483 Elongation-factor-2 NA seed:cpd27015 MNXM11485 emodin C15H9O5 -1 269.2295 InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3/p-1 Cc1cc(O)c2C(=O)c3c(O)cc([O-])cc3C(=O)c2c1 chebi:77659 RHMXXJGYXNZAPX-UHFFFAOYSA-M MNXM11486 1,3,8-Trihydroxy-6-methylanthrone C15H12O4 0 256.2534 InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3Cc2c1 seed:cpd25731 LAJSXCAVRQXZIO-UHFFFAOYSA-N MNXM11487 emodin dianthrone C30H19O8 -1 507.4676 InChI=1S/C30H20O8/c1-11-3-15-23(17-7-13(31)9-21(35)27(17)29(37)25(15)19(33)5-11)24-16-4-12(2)6-20(34)26(16)30(38)28-18(24)8-14(32)10-22(28)36/h3-10,31-36H,1-2H3/p-1/b24-23- Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3\C(=C3\c4cc(C)cc(O)c4C(=O)c4c(O)cc([O-])cc34)c2c1 seed:cpd25732 FNQXONDLUBKCKL-VHXPQNKSSA-M MNXM11489 Enoylglutaryl-ACP-methyl-esters NA seed:cpd27020 MNXM11490 Enoylpimeloyl-ACP-methyl-esters NA seed:cpd27021 MNXM11491 6beta,7beta-Dihydroxykaurenoic acid C20H29O4 -1 333.4424 InChI=1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/p-1/t12-,13+,14+,15+,16+,18+,19-,20+/m1/s1 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](O)[C@@H](O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C([O-])=O chebi:29502 MXCZWKLLVGCJTB-MFOCMZDKSA-M MNXM11492 Enterobacterial common antigen polysaccharide (Ecoli) C24H36N3O15 -1 606 NA seed:cpd15651 MNXM11495 Epimerized Alginate Dimer C12H16O12 0 NA seed:cpd17075 MNXM11496 episterol ester, yeast-specific C1695H2995O101 0 NA seed:cpd16880 MNXM11497 episterone C28H44O 0 396.6484 InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-21,24-26H,3,7-9,11-17H2,1-2,4-6H3/t20-,21?,24?,25?,26?,27+,28-/m1/s1 [H][C@@](C)(CCC(=C)C(C)C)C1([H])CCC2([H])C3=CCC4([H])CC(=O)CC[C@]4(C)C3([H])CC[C@]12C seed:cpd23632 XFPWUGLDJACLNZ-FPDLJONZSA-N MNXM11498 epsilon-Rhodomycin T C30H36NO11 1 586.6064 InChI=1S/C30H35NO11/c1-6-30(39)11-16(42-17-10-14(31(3)4)24(33)12(2)41-17)19-20(23(30)29(38)40-5)28(37)21-22(27(19)36)26(35)18-13(25(21)34)8-7-9-15(18)32/h7-9,12,14,16-17,23-24,32-33,36-37,39H,6,10-11H2,1-5H3/p+1/t12-,14-,16-,17-,23-,24+,30+/m0/s1 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC chebi:81877 CVACSAHKWDLUII-DTNVTZSYSA-O MNXM11507 ERBB2 heterodimers NA NA NA reactome:1963573 NA MNXM11515 ERBB4 homodimers NA NA NA reactome:1250221 NA MNXM11520 erucic acid C22H41O2 -1 337.5603 InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/p-1/b10-9- CCCCCCCC\C=C/CCCCCCCCCCCC([O-])=O chebi:28792 DPUOLQHDNGRHBS-KTKRTIGZSA-M MNXM11523 ethane C2H6 0 30.069 InChI=1S/C2H6/c1-2/h1-2H3 CC chebi:42266 OTMSDBZUPAUEDD-UHFFFAOYSA-N MNXM11524 etheroleic acid C18H29O3 -1 293.4216 InChI=1S/C18H30O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h9,11,13-14,16-17H,2-8,10,12,15H2,1H3,(H,19,20)/p-1/b11-9-,16-13+,17-14+ CCCC\C=C\O\C=C\C=C/CCCCCCCC([O-])=O chebi:133329 NQNHRHWFZHFAAH-XSWVPMOFSA-M MNXM11525 3-(ethylsulfinyl)-L-alanine C5H11NO3S 0 165.211 InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) CCS(=O)CC([NH3+])C([O-])=O seed:cpd25624 CSZTZFUEOCFFJH-UHFFFAOYSA-N MNXM11526 ethionamide C8H10N2S 0 166.243 InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) CCc1cc(ccn1)C(N)=S chebi:4885 AEOCXXJPGCBFJA-UHFFFAOYSA-N MNXM11527 Ethyl butyrate C6H12O2 0 116.1583 InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3 CCCC(=O)OCC chebi:88764 OBNCKNCVKJNDBV-UHFFFAOYSA-N MNXM11528 Ethyl cinnamate C11H12O2 0 176.2118 InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+ CCOC(=O)\C=C\c1ccccc1 chebi:4895 KBEBGUQPQBELIU-CMDGGOBGSA-N MNXM11529 ethyl dihydrogen phosphate C2H5O4P -2 124.0336 InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)/p-2 CCOP([O-])([O-])=O chebi:42383 ZJXZSIYSNXKHEA-UHFFFAOYSA-L MNXM11530 ethyl-(2R)-methyl-(3S)-hydroxybutanoate C7H14O3 0 146.1843 InChI=1S/C7H14O3/c1-4-10-7(9)5(2)6(3)8/h5-6,8H,4H2,1-3H3/t5-,6+/m1/s1 [H][C@@](C)(O)[C@@]([H])(C)C(=O)OCC seed:cpd27009 BZFWGBFTIQSEBN-RITPCOANSA-N MNXM11531 ethyl-2-methylacetoacetate C7H12O3 0 144.1684 InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3/t5-/m1/s1 [H][C@@](C)(C(C)=O)C(=O)OCC seed:cpd27008 FNENWZWNOPCZGK-RXMQYKEDSA-N MNXM11532 3-(Ethylthio)alanine C5H11NO2S 0 149.211 InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 [H][C@]([NH3+])(CSCC)C([O-])=O seed:cpd25636 ULXKXLZEOGLCRJ-BYPYZUCNSA-N MNXM11533 Ethyl salicylate C9H10O3 0 166.1739 InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3 CCOC(=O)c1ccccc1O chebi:88839 GYCKQBWUSACYIF-UHFFFAOYSA-N MNXM11535 cofactor F420 (ox.) NA NA NA reactome:1130536 NA MNXM11536 cofactor F420 (red.) NA NA NA reactome:1500819 NA MNXM11538 Factor-IX NA seed:cpd27043 MNXM11539 Factor-IXa NA seed:cpd27044 MNXM11540 Factor-V NA seed:cpd27045 MNXM11541 Factor-XI NA seed:cpd27051 MNXM11542 Factor-XIa NA seed:cpd27052 MNXM11543 O-alpha-D-galactopyranosyl-(1->3)-1D-chiro-inositol C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6+,7+,8-,9+,10-,11+,12-/m1/s1 [H][C@]1(O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O seed:cpd25115 VCWMRQDBPZKXKG-LTSXGCBZSA-N MNXM11544 O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->3)-1D-chiro-inositol C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-3-5(20)7(22)14(29)17(32-3)31-2-4-6(21)8(23)15(30)18(33-4)34-16-12(27)10(25)9(24)11(26)13(16)28/h3-30H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10+,11+,12-,13+,14-,15-,16+,17+,18-/m1/s1 [H][C@]1(O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O[C@@]2([H])O[C@]([H])(CO[C@@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O seed:cpd25114 MWNCPUNLDATDBW-LYHZXLDYSA-N MNXM11545 fagopyritol B1 C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7-,8+,9+,10-,11-,12-/m1/s1 OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O chebi:133330 VCWMRQDBPZKXKG-ADKCXELFSA-N MNXM11546 O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->2)-1D-chiro-inositol C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-3-5(20)7(22)14(29)17(32-3)31-2-4-6(21)8(23)15(30)18(33-4)34-16-12(27)10(25)9(24)11(26)13(16)28/h3-30H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12+,13+,14-,15-,16-,17+,18-/m1/s1 [H][C@]1(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO[C@@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O seed:cpd25112 MWNCPUNLDATDBW-AKBNUTDMSA-N MNXM11547 a fatty acid methyl ester C2H3O2R 0 COC([*])=O chebi:4986 MNXM11548 fecosterol ester, yeast-specific C1695H2995O101 0 NA seed:cpd16883 MNXM11549 ferribactin C56H90N18O21 0 1351.4218 InChI=1S/C56H90N18O21/c1-29(79)43-53(90)61-19-4-3-8-34(46(83)66-37(11-7-23-74(95)28-78)50(87)71-44(30(2)80)54(91)72-43)65-47(84)36(10-6-22-73(94)27-77)68-52(89)40(25-75)69-48(85)35(9-5-20-62-56(58)59)67-51(88)41(26-76)70-49(86)38-18-21-60-45(64-38)39(24-31-12-14-32(81)15-13-31)63-42(82)17-16-33(57)55(92)93/h12-15,27-30,33-41,43-44,75-76,79-81,94-95H,3-11,16-26,57H2,1-2H3,(H,60,64)(H,61,90)(H,63,82)(H,65,84)(H,66,83)(H,67,88)(H,68,89)(H,69,85)(H,70,86)(H,71,87)(H,72,91)(H,92,93)(H4,58,59,62)/t29?,30?,33?,34?,35?,36?,37?,38-,39?,40?,41?,43?,44?/m1/s1 [H]C(C)(O)C1([H])N=C(O)C([H])(N=C(O)C([H])(CCCN(O)C=O)N=C(O)C([H])(CCCCN=C1O)N=C(O)C([H])(CCCN(O)C=O)N=C(O)C([H])(CO)N=C(O)C([H])(CCCNC(N)=N)N=C(O)C([H])(CO)N=C(O)[C@@]1([H])CCN=C(N1)C([H])(Cc1ccc(O)cc1)N=C(O)CCC([H])(N)C(O)=O)C([H])(C)O seed:cpd23235 XXKMKYGWXRCAHF-DTIVLPDMSA-N MNXM11550 ferric (2,3-dihydroxybenzoylserine)3 C30H23FeN3O16 -3 737.361 InChI=1S/C30H29N3O16.Fe/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39;/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45);/q;+3/p-6 OCC1NC(=O)c2cccc3O[Fe-3]456(Oc7cccc(c7O4)C(=O)NC(COC(=O)C(COC1=O)NC(=O)c1cccc(O5)c1O6)C(O)=O)Oc23 metacyc:CPD0-2482 QNAUHHROLOGFEY-UHFFFAOYSA-H MNXM11551 ferricytochrome b chebi:5022 MNXM11552 ferricytochrome b-561 chebi:16078 MNXM11554 ferricytochrome c3 chebi:15691 MNXM11556 ferrocytochrome b chebi:5034 MNXM11557 ferrocytochrome b-561 chebi:15910 MNXM11560 ferrodoxin (oxidized form 4:2) Fe8S8X NA seed:cpd17016 MNXM11561 ferrodoxin (reduced form 4:2) Fe8S8X NA seed:cpd17017 MNXM11562 Ferrohemoglobins NA seed:cpd27066 MNXM11564 feruloylagmatine C15H23N4O3 1 307.3676 InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/p+1/b7-5+ COc1cc(\C=C\C(=O)NCCCCNC(N)=[NH2+])ccc1O chebi:75544 UBMDAKWARMURDL-FNORWQNLSA-O MNXM11565 Subaphyllin C14H21N2O3 1 265.3276 InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/p+1/b7-5+ COc1cc(\C=C\C(=O)NCCCC[NH3+])ccc1O chebi:9299 SFUVCMKSYKHYLD-FNORWQNLSA-O MNXM11571 Fibrillar procollagens -N NA NA NA reactome:2268931 NA MNXM11580 Fibrin C5H12N3O2 1 146.1671 InChI=1S/C5H11N3O2/c1-7-5(10)3-8-4(9)2-6/h2-3,6H2,1H3,(H,7,10)(H,8,9)/p+1 CNC(=O)CNC(=O)C[NH3+] chebi:5054 BWGVNKXGVNDBDI-UHFFFAOYSA-O MNXM11581 Fibrinopeptide B chebi:5057 MNXM11584 flavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside] C12H21O10R chebi:55489 MNXM11587 flavone C15H10O2 0 222.2387 InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H O=c1cc(oc2ccccc12)-c1ccccc1 chebi:42491 VHBFFQKBGNRLFZ-UHFFFAOYSA-N MNXM11588 flavonoid chebi:47916 MNXM11591 flavylium C15H11O 1 207.2467 InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1 c1ccc(cc1)-c1ccc2ccccc2[o+]1 chebi:36121 NWKFECICNXDNOQ-UHFFFAOYSA-N MNXM11592 Fludarabine NA NA sabiork:27657 MNXM11593 [Formate C-acetyltransferase]-glycin-2-yl radical NA seed:cpd12697 MNXM11594 Formylisoglutamate NA seed:cpd12741 MNXM11598 FruA-EIIA NA seed:cpd16168 MNXM11599 FruA-EIIA-phosphate NA seed:cpd16169 MNXM11600 FruA-EIIBC NA seed:cpd16170 MNXM11601 FruA-EIIBC-phosphate NA seed:cpd16171 MNXM11602 fructan chebi:28796 MNXM11604 Fructooligosaccharides NA seed:cpd27092 MNXM11605 fructoselysine Phosphate C12H25N2O10P 0 388 NA seed:cpd15467 MNXM11606 Fuc2NAc-PP-Undecaprenyl C63H103O11N1P2 0 NA seed:cpd17098 MNXM11608 4-hydroxy-2,5-dimethyl-furan-3(2H)-one C6H7O3 -1 127.1185 InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h7-8H,1-2H3/p-1 Cc1oc(C)c([O-])c1O chebi:76248 IIGLVVZHSDZGOL-UHFFFAOYSA-M MNXM11609 furosemide C12H10ClN2O5S -1 329.737 InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)/p-1 NS(=O)(=O)c1cc(C([O-])=O)c(NCc2ccco2)cc1Cl chebi:47426 ZZUFCTLCJUWOSV-UHFFFAOYSA-M MNXM11610 fusicoccin J C32H52O9 0 580.7499 InChI=1S/C32H52O9/c1-9-31(5,6)39-15-22-26(35)27(36)28(37)30(40-22)41-29-24-20(16(2)3)12-23(33)32(24,7)13-21-18(14-38-8)10-11-19(21)17(4)25(29)34/h9,13,16-19,22-23,25-30,33-37H,1,10-12,14-15H2,2-8H3/b21-13-/t17-,18-,19+,22-,23+,25-,26-,27+,28-,29-,30-,32+/m1/s1 [H][C@@]12CC[C@H](COC)\C1=C\[C@@]1(C)[C@@H](O)CC(C(C)C)=C1[C@@H](O[C@H]1O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C metacyc:CPD-12804 FEQSXXYJWMCXJX-FMYGVZKHSA-N MNXM11612 gibberellin A110 C20H26O5 -2 346.4185 InChI=1S/C20H28O5/c1-10-6-20-7-11(10)4-5-13(20)18(2)8-12(21)9-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@@]1([H])[C@@]2(C)C[C@H](O)C[C@@]1(C)C([O-])=O chebi:133478 SFGDEUSMQMGAFH-MJPABCAUSA-L MNXM11613 gibberellin A13 C20H23O7 -3 375.3941 InChI=1S/C20H26O7/c1-9-7-19-8-10(9)3-4-11(19)20(17(26)27)6-5-12(21)18(2,16(24)25)14(20)13(19)15(22)23/h10-14,21H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/p-3/t10-,11-,12+,13-,14-,18-,19+,20-/m1/s1 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@@]1([H])[C@]2(CC[C@H](O)[C@@]1(C)C([O-])=O)C([O-])=O chebi:72598 UYRCHWLYXIQJKK-HMRRIYTKSA-K MNXM11615 Galgalthcrm hs C48H86NO27RCO NA bigg:galgalthcrm_hs MNXM11616 Galthcrm hs C42H76NO22RCO NA bigg:galthcrm_hs MNXM11618 Lxser C11H19O9X 0 NA bigg:lxser MNXM11619 beta-D-Galf-Rha-GlcNAc-P-P-C50 C70H115NO21P2 -2 1368.6048 InChI=1S/C70H117NO21P2/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)41-42-85-93(81,82)92-94(83,84)91-68-59(71-56(13)74)60(76)67(58(44-73)87-68)90-69-63(79)61(77)65(55(12)86-69)88-70-64(80)62(78)66(89-70)57(75)43-72/h23,25,27,29,31,33,35,37,39,41,55,57-70,72-73,75-80H,14-22,24,26,28,30,32,34,36,38,40,42-44H2,1-13H3,(H,71,74)(H,81,82)(H,83,84)/p-2/b46-25+,47-27-,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-/t55-,57+,58+,59+,60+,61-,62+,63+,64+,65-,66?,67+,68-,69-,70+/m0/s1 [H]\C(CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP([O-])(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@]([H])(O[C@]3([H])OC([H])([C@]([H])(O)CO)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])[NH+]=C(C)[O-])=C(\C)CCC=C(C)C seed:cpd23199 LXJSWZCCFDUYCN-XAKHYNCYSA-L MNXM11625 galangin C15H9O5 -1 269.2295 InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H/p-1 Oc1cc([O-])cc2oc(c(O)c(=O)c12)-c1ccccc1 chebi:5262 VCCRNZQBSJXYJD-UHFFFAOYSA-M MNXM11626 galanthamine C17H22NO3 1 288.3609 InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/p+1/t12-,14-,17-/m0/s1 [H][C@]12C[C@@H](O)C=C[C@]11CC[NH+](C)Cc3ccc(OC)c(O2)c13 chebi:42944 ASUTZQLVASHGKV-JDFRZJQESA-O MNXM11629 gamma-glutamyl-beta-cyanoalanine C9H12N3O5 -1 242.2092 InChI=1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/p-1/t5-,6-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CC#N)C([O-])=O)C([O-])=O chebi:10565 QUAADUAOVLZBJM-WDSKDSINSA-M MNXM11631 gamma-L-Glutamyl-4-amino-2-hydroxybutyryl-[acp] C9H15N2O5SR 0 [NH3+][C@@H](CCC(=O)NCC[C@H](O)C(=O)S[*])C([O-])=O chebi:81454 MNXM11632 gamma-L-Glutamyl-4-aminobutyryl-[acp] C9H15N2O4SR 0 [NH3+][C@@H](CCC(=O)NCCCC(=O)S[*])C([O-])=O chebi:81453 MNXM11633 gamma-L-Glutamyl-[acp] C5H8NO3SR 0 [NH3+][C@@H](CCC(=O)S[*])C([O-])=O chebi:81451 MNXM11634 gamma-L-glutamyl-butirosin B C26H51N6O15 3 687.7127 InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/p+3/t8-,9-,10+,11-,12+,13+,15+,16-,17+,18+,19+,20+,21+,22+,25+,26-/m0/s1 [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H](NC(=O)[C@@H](O)CCNC(=O)CC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O chebi:65086 YGLNWHGPOZHVMV-BHZFYAMWSA-Q MNXM11636 Gamma-linolenoyl-groups NA seed:cpd27143 MNXM11638 Ganglioside GA1 (d18:1/22:0) C4H6NO3R3 0 O[C@H](*)[C@H](CO*)NC(*)=O slm:000488044 MNXM11641 Gm1 hs C55H95N3O30RCO NA bigg:gm1_hs MNXM11642 N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11')-N-(octadecanoyl)-sphing-4-enine C67H120N3O26 -1 1383.6747 InChI=1S/C67H121N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(80)70-43(44(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-89-64-57(85)56(84)59(48(38-73)91-64)93-65-58(86)62(60(49(39-74)92-65)94-63-52(69-42(4)76)55(83)54(82)47(37-72)90-63)96-67(66(87)88)35-45(78)51(68-41(3)75)61(95-67)53(81)46(79)36-71/h31,33,43-49,51-65,71-74,77-79,81-86H,5-30,32,34-40H2,1-4H3,(H,68,75)(H,69,76)(H,70,80)(H,87,88)/p-1/b33-31+/t43-,44+,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60-,61+,62+,63-,64+,65-,67-/m0/s1 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]2CO)O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:78485 GIVLTTJNORAZON-HDBOBKCLSA-M MNXM11643 Gm2 hs C49H85N3O25RCO NA bigg:gm2_hs MNXM11644 Gd1alpha hs C66H111N4O38RCO NA bigg:gd1alpha_hs MNXM11645 Gd1b hs C66H111N4O38RCO NA bigg:gd1b_hs MNXM11646 Gd2 hs C60H101N4O33RCO NA bigg:gd2_hs MNXM11647 GDP-N,N'-diacetylbacillosamine C20H29N7O15P2 -2 669.4308 InChI=1S/C20H31N7O15P2/c1-6-10(23-7(2)28)14(31)11(24-8(3)29)19(39-6)41-44(36,37)42-43(34,35)38-4-9-13(30)15(32)18(40-9)27-5-22-12-16(27)25-20(21)26-17(12)33/h5-6,9-11,13-15,18-19,30-32H,4H2,1-3H3,(H,23,28)(H,24,29)(H,34,35)(H,36,37)(H3,21,25,26,33)/p-2/t6-,9-,10-,11-,13-,14+,15-,18-,19-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O chebi:86016 UFDVBOLRIAJRHF-ZSSIDFSASA-L MNXM11648 GDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hexos-4-ulose C18H24N6O15P2 -2 626.363 InChI=1S/C18H26N6O15P2/c1-5-10(26)12(28)8(21-6(2)25)17(36-5)38-41(33,34)39-40(31,32)35-3-7-11(27)13(29)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,11-13,16-17,27-29H,3H2,1-2H3,(H,21,25)(H,31,32)(H,33,34)(H3,19,22,23,30)/p-2/t5-,7-,8-,11-,12-,13-,16-,17-/m1/s1 [H][C@]1(COP([O-])(=O)OP([O-])(=O)O[C@@]2([H])O[C@]([H])(C)C(=O)[C@]([H])(O)[C@@]2([H])[NH+]=C(C)[O-])O[C@@]([H])(n2cnc3c([O-])nc(=[NH2+])[nH]c23)[C@]([H])(O)[C@]1([H])O seed:cpd23759 VJXVUJXWMWEUGQ-GFHMCZKSSA-L MNXM11649 GDP-4-amino-4,6-dideoxy-alpha-D-N-acetylglucosamine C18H28N7O14P2 -1 628.4015 InChI=1S/C18H29N7O14P2/c1-5-8(19)12(28)9(22-6(2)26)17(36-5)38-41(33,34)39-40(31,32)35-3-7-11(27)13(29)16(37-7)25-4-21-10-14(25)23-18(20)24-15(10)30/h4-5,7-9,11-13,16-17,27-29H,3,19H2,1-2H3,(H,22,26)(H,31,32)(H,33,34)(H3,20,23,24,30)/p-1/t5-,7-,8-,9-,11-,12+,13-,16-,17-/m1/s1 [H][C@]1(COP([O-])(=O)OP([O-])(=O)O[C@@]2([H])O[C@]([H])(C)[C@@]([H])([NH3+])[C@]([H])(O)[C@@]2([H])[NH+]=C(C)[O-])O[C@@]([H])(n2cnc3c([O-])nc(=[NH2+])[nH]c23)[C@]([H])(O)[C@]1([H])O seed:cpd23760 RHKVSPQOUBHLQS-BJXVPYKKSA-M MNXM11650 GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose C16H21N5O14P2 -2 569.3117 InChI=1S/C16H23N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-5,7-8,10-11,14-15,23-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)CC1=O chebi:73931 ACAXSHCRYZSKNE-FFJBUIDMSA-L MNXM11652 GDP-D-glucosamine C16H25N6O15P2 -1 603.349 InChI=1S/C16H26N6O15P2/c17-6-10(26)8(24)4(1-23)35-15(6)36-39(31,32)37-38(29,30)33-2-5-9(25)11(27)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)28/h3-6,8-11,14-15,23-27H,1-2,17H2,(H,29,30)(H,31,32)(H3,18,20,21,28)/p-1/t4-,5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 [H][C@]1(COP([O-])(=O)OP([O-])(=O)O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])[NH3+])O[C@@]([H])(n2cnc3c([O-])nc(=[NH2+])[nH]c23)[C@]([H])(O)[C@]1([H])O seed:cpd23757 CZHRVVGEBCIWJP-MZLYXUEVSA-M MNXM11655 GDP-guluronate C16H21N5O17P2 -2 617.3099 InChI=1S/C16H23N5O17P2/c17-16-19-12-6(13(29)20-16)18-3-21(12)14-10(27)8(25)5(36-14)2-35-39(31,32)38-40(33,34)37-15(30)11(28)9(26)7(24)4(23)1-22/h1,3-5,7-11,14,23-28H,2H2,(H,31,32)(H,33,34)(H3,17,19,20,29)/p-2/t4-,5+,7-,8+,9+,10+,11-,14+/m0/s1 [H][C@](O)(C=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)OP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c([O-])nc(=[NH2+])[nH]c23)[C@]([H])(O)[C@]1([H])O seed:cpd22724 JMGRTSWUCIVEIG-OJHCZBFESA-L MNXM11656 GDP-N-acetyl-D-glucosamine C18H26N6O16P2 -2 644.3783 InChI=1S/C18H28N6O16P2/c1-5(26)21-8-12(29)10(27)6(2-25)38-17(8)39-42(34,35)40-41(32,33)36-3-7-11(28)13(30)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)31/h4,6-8,10-13,16-17,25,27-30H,2-3H2,1H3,(H,21,26)(H,32,33)(H,34,35)(H3,19,22,23,31)/p-2/t6-,7-,8-,10-,11-,12-,13-,16-,17-/m1/s1 [H][C@]1(COP([O-])(=O)OP([O-])(=O)O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])[NH+]=C(C)[O-])O[C@@]([H])(n2cnc3c([O-])nc(=[NH2+])[nH]c23)[C@]([H])(O)[C@]1([H])O seed:cpd23758 YSGZPIQQWTZUCT-APAGVSPHSA-L MNXM11660 generic acyl-acp for lipopolysaccharides NA seed:cpd16595 MNXM11661 generic acyl-coa for triacylglycerols NA seed:cpd16598 MNXM11662 generic acyl-coa for wax esters NA seed:cpd16599 MNXM11663 generic fatty acid chain coming from wax ester degradation NA seed:cpd16603 MNXM11664 generic fatty acid chain of triacylglycerol NA seed:cpd16602 MNXM11665 gentamycin A C18H40N4O10 4 472.5288 InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/p+4/t5-,6+,7-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17+,18-/m0/s1 C[NH2+][C@@H]1[C@@H](O)CO[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]1O chebi:28418 LKKVGKXCMYHKSL-LLZRLKDCSA-R MNXM11666 Gentiopicrin C16H19O9 -1 355.3172 InChI=1S/C16H19O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6,10-13,15-20H,1,4-5H2/q-1/t10-,11-,12+,13-,15+,16+/m1/s1 OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC=C3[C-]2C=C)[C@H](O)[C@@H](O)[C@@H]1O chebi:5321 GRWMIJYPIAUAFL-YAWIJTDMSA-N MNXM11667 2,5-dihydroxybenzoyl-CoA C28H36N7O19P3S -4 899.609 InChI=1S/C28H40N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)15-9-14(36)3-4-16(15)37)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)ccc1O chebi:88147 JWFTZSFRBMKSNJ-TYHXJLICSA-J MNXM11670 gibberellin A17 C20H23O7 -3 375.3941 InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,17-,18+,19+,20-/m1/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@@]1([H])[C@]2(CCC[C@@]1(C)C([O-])=O)C([O-])=O chebi:24236 AUKMHZZVLPQAOX-CDNFTCFOSA-K MNXM11671 gibberellin A28 C20H23O8 -3 391.3935 InChI=1S/C20H26O8/c1-9-7-18-8-19(9,28)5-3-10(18)20(16(26)27)6-4-11(21)17(2,15(24)25)13(20)12(18)14(22)23/h10-13,21,28H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/p-3/t10-,11+,12-,13-,17-,18+,19+,20-/m1/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@@]1([H])[C@]2(CC[C@H](O)[C@@]1(C)C([O-])=O)C([O-])=O chebi:24241 YPZCOEDTKIYBEB-ZVBXRXONSA-K MNXM11673 Ginkgolide A C20H24O9 0 408.3992 InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11?,15+,17?,18?,19-,20-/m1/s1 [H][C@@]1(C)C(=O)O[C@@]2([H])CC34[C@@]5([H])C[C@@]([H])(C(C)(C)C)C33[C@@H](OC(=O)C3([H])O)O[C@@]4(C(=O)O5)[C@@]12O chebi:5355 FPUXKXIZEIDQKW-MSAFPSTDSA-N MNXM11674 ginsenoside F2 C42H72O13 0 785.0133 InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:77145 SWIROVJVGRGSPO-JBVRGBGGSA-N MNXM11679 Acglcgalgbside hs C58H102N3O32RCO NA bigg:acglcgalgbside_hs MNXM11680 Gln-B NA seed:cpd27159 MNXM11685 glucanotrehalose chebi:134401 MNXM11687 5-(methylthio)pentylglucosinolate C13H24NO9S3 -1 434.527 InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/b14-9+/t8-,10-,11+,12-,13+/m1/s1 CSCCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS([O-])(=O)=O metacyc:CPDQT-286 MEFPHTVXBPLRLX-KHXSHCKASA-M MNXM11688 glucodigifucoside C35H53O13 -1 681.7881 InChI=1S/C35H53O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,15-16,18-23,25-32,36,38-43H,4-11,13-14H2,1-3H3/q-1/t16?,18?,19?,20?,21-,22?,23?,25+,26?,27?,28+,29+,30?,31?,32?,33?,34?,35?/m0/s1 [H]C1(CCC2(O)C3([H])CCC4([H])CC([H])(CCC4(C)[C@@]3([H])CCC12C)OC1([H])OC([H])(C)C([H])(OC2([H])OC([H])(CO)[C@@]([H])(O)C([H])(O)[C@@]2([H])O)C([H])(O)[C@@]1([H])O)c1cc(=O)o[cH-]1 seed:cpd22708 METBWQZCFFHSQR-DRXAPGJDSA-N MNXM11691 Glucomannan longer by one mannose unit C30H52O26 0 828.7183 InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17+,18+,19+,20+,21-,22?,23-,24-,25-,26-,27+,28+,29+,30+/m1/s1 [H][C@@]1(O)O[C@]([H])(CO)C([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@]([H])(O)[C@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]1([H])O seed:cpd16304 FTNIPWXXIGNQQF-RSHRMPGVSA-N MNXM11695 glucosinolate C7H11NO9S2R -1 OC[C@H]1O[C@@H](S\C([*])=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:24279 MNXM11696 Glucosyl Phosphoglycerol (SA) NA seed:cpd16073 MNXM11697 glucuronoxylomannan chebi:53457 MNXM11699 glutaraldehyde C5H8O2 0 100.1158 InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2 O=CCCCC=O chebi:64276 SXRSQZLOMIGNAQ-UHFFFAOYSA-N MNXM11700 Glutaryl-ACP-methyl-esters NA seed:cpd27180 MNXM11701 S-sulfoglutathione C10H15N3O9S2 -2 385.372 InChI=1S/C10H17N3O9S2/c11-5(10(18)19)1-2-7(14)13-6(4-23-24(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/p-2/t5-,6-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSS([O-])(=O)=O)C(=O)NCC([O-])=O)C([O-])=O metacyc:GLUTATHIONE-SULFITE WVRBCFLALSFRAF-WDSKDSINSA-L MNXM11705 glycerol teichoic acid (n=25), unlinked, NA seed:cpd16074 MNXM11706 glycerol teichoic acid (n=25), unlinked, D-ala substituted NA seed:cpd16076 MNXM11708 Glycerol teichoic acid (n=25), unlinked, glucose substituted C241H428N2O261P25 -25 NA bigg:gtca3 NA MNXM11710 glycerol teichoic acid (n=25), unlinked, unsubstituted NA seed:cpd16075 MNXM11712 Glycogen synthase NA seed:cpd12129 MNXM11714 Glygn1 C66H111O56X 0 NA bigg:glygn1 MNXM11715 Glygn3 C42H71O36X 0 NA bigg:glygn3 MNXM11716 Glygn4 C18H31O16X 0 NA bigg:glygn4 MNXM11717 Glygn5 C12H21O11X 0 NA bigg:glygn5 MNXM11720 Gpi prot hs C55H106N4O38P4RCO2R2CO2X NA bigg:gpi_prot_hs MNXM11722 Glycoprotein phosphatidylinositol NA seed:cpd12490 MNXM11725 glycyl-L-proline C7H12N2O3 0 172.1818 InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1 [NH3+]CC(=O)N1CCC[C@H]1C([O-])=O chebi:73779 KZNQNBZMBZJQJO-YFKPBYRVSA-N MNXM11726 glyoxal C2H2O2 0 58.0361 InChI=1S/C2H2O2/c3-1-2-4/h1-2H [H]C(=O)C([H])=O chebi:34779 LEQAOMBKQFMDFZ-UHFFFAOYSA-N MNXM11727 5-amino-2-(2-{[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}-3-methylbutanamido)-N-(5-methyl-2-oxohexan-3-yl)pentanamide-[acp] NA seed:cpd27194 MNXM11728 grasshopper ketone C13H20O3 0 224.2961 InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3 CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)O metacyc:CPD-7201 QMXLZUOHZGYGDY-UHFFFAOYSA-N MNXM11730 Gt1c hs C77H127N5O46RCO NA bigg:gt1c_hs MNXM11731 Gt2 hs C71H117N5O41RCO NA bigg:gt2_hs MNXM11732 guaiacyl lignin chebi:64475 MNXM11733 Guanine2535-in-23S-rRNA NA seed:cpd27198 MNXM11734 Guanine26-Guanine27-in-tRNAs NA seed:cpd27199 MNXM11736 Guanine37-in-tRNA NA seed:cpd27202 MNXM11737 Guanine46-in-tRNA NA seed:cpd27203 MNXM11739 Guanine9-in-tRNA NA seed:cpd27205 MNXM11740 Mo-molybdopterin guanine dinucleotide C20H22MoN10O15P2S2 -2 864.47 InChI=1S/C20H26N10O13P2S2.Mo.2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;;/q;+2;;/p-4/t4-,5-,6+,9-,10-,17-,18-;;;/m1.../s1 [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2 chebi:71310 RQPREYSMTBNTJA-JNXJJIQFSA-J MNXM11741 GXGG-Xyloglucans NA seed:cpd27130 MNXM11742 gypenoside XVII C48H82O18 0 947.1539 InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1 [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O chebi:77155 ZRBFCAALKKNCJG-SJYBZOGZSA-N MNXM11747 harman C12H10N2 0 182.2212 InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 Cc1nccc2c3ccccc3[nH]c12 chebi:5623 PSFDQSOCUJVVGF-UHFFFAOYSA-N MNXM11748 harmol C12H10N2O 0 198.2206 InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3 Cc1nccc2c3ccc(O)cc3[nH]c12 seed:cpd25909 SATMZMMKDDTOSQ-UHFFFAOYSA-N MNXM11749 HCOO- NA seed:cpd16118 MNXM11753 Hs deg1 C79H115N5O99S11 -12 NA bigg:hs_deg1 NA MNXM11754 Hs deg10 C55H80N3O70S8 -9 NA bigg:hs_deg10 NA MNXM11755 Hs deg11 C55H81N3O67S7 -8 NA bigg:hs_deg11 NA MNXM11756 Hs deg12 C55H82N3O64S6 -7 NA bigg:hs_deg12 NA MNXM11757 Hs deg13 C55H83N3O61S5 -6 NA bigg:hs_deg13 NA MNXM11758 Hs deg14 C57H84N3O62S5 -7 NA bigg:hs_deg14 NA MNXM11759 Hs deg15 C49H71N2O57S5 -7 NA bigg:hs_deg15 NA MNXM11760 Hs deg16 C49H72N2O54S4 -6 NA bigg:hs_deg16 NA MNXM11761 Hs deg17 C43H65N2O48S4 -5 NA bigg:hs_deg17 NA MNXM11762 Hs deg18 C43H66N2O45S3 -4 NA bigg:hs_deg18 NA MNXM11763 Hs deg19 C43H67N2O42S2 -3 NA bigg:hs_deg19 NA MNXM11764 Hs deg2 C79H116N5O96S10 -11 NA bigg:hs_deg2 NA MNXM11765 Hs deg20 C45H68N2O43S2 -4 NA bigg:hs_deg20 NA MNXM11766 Hs deg21 C37H55NO38S2 -4 NA bigg:hs_deg21 NA MNXM11767 Hs deg22 C37H56NO35S -3 NA bigg:hs_deg22 NA MNXM11768 Hs deg23 C31H49NO29S -2 NA bigg:hs_deg23 NA MNXM11769 Hs deg24 C31H50NO26 -1 NA bigg:hs_deg24 NA MNXM11770 Hs deg25 C23H37O21 -1 NA bigg:hs_deg25 NA MNXM11771 Hs deg3 C81H117N5O97S10 -12 NA bigg:hs_deg3 NA MNXM11772 Hs deg4 C73H104N4O92S10 -12 NA bigg:hs_deg4 NA MNXM11773 Hs deg5 C67H97N4O86S10 -11 NA bigg:hs_deg5 NA MNXM11774 Hs deg6 C67H98N4O83S9 -10 NA bigg:hs_deg6 NA MNXM11775 Hs deg7 C67H99N4O80S8 -9 NA bigg:hs_deg7 NA MNXM11776 Hs deg8 C69H100N4O81S8 -10 NA bigg:hs_deg8 NA MNXM11777 Hs deg9 C61H87N3O76S8 -10 NA bigg:hs_deg9 NA MNXM11779 Hs pre1 C31H49NO25X -1 NA bigg:hs_pre1 MNXM11780 Hs pre10 C79H121N5O77S4X -5 NA bigg:hs_pre10 MNXM11781 Hs pre11 C79H121N5O77S4X -5 NA bigg:hs_pre11 MNXM11782 Hs pre12 C79H119N5O83S6X -7 NA bigg:hs_pre12 MNXM11783 Hs pre13 C79H116N5O92S9X -10 NA bigg:hs_pre13 MNXM11784 Hs pre14 C79H115N5O95S10X -11 NA bigg:hs_pre14 MNXM11785 Hs pre15 C79H114N5O98S11X -12 NA bigg:hs_pre15 MNXM11786 Hs pre2 C37H56NO31X -2 NA bigg:hs_pre2 MNXM11787 Hs pre3 C45H69N2O36X -2 NA bigg:hs_pre3 MNXM11788 Hs pre4 C51H76N2O42X -3 NA bigg:hs_pre4 MNXM11789 Hs pre5 C59H89N3O47X -3 NA bigg:hs_pre5 MNXM11790 Hs pre6 C65H96N3O53X -4 NA bigg:hs_pre6 MNXM11791 Hs pre7 C73H109N4O58X -4 NA bigg:hs_pre7 MNXM11792 Hs pre8 C79H116N4O64X -5 NA bigg:hs_pre8 MNXM11793 Hs pre9 C87H129N5O69X -5 NA bigg:hs_pre9 MNXM11794 Heparan-GlcN-6-N-bisulfate NA seed:cpd27232 MNXM11795 Heparan-NAc-Glc-6S NA seed:cpd27234 MNXM11799 Hepta-acylated core oligosaccharide lipid A (E. coli) C192H333N2O101P4 -11 NA bigg:hacolipa NA MNXM11802 Hpdca C17H33O2 -1 NA bigg:hpdca NA MNXM11803 6-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-4-hydroxy-pyran-2-one C14H11O6 -1 275.2341 InChI=1S/C14H12O6/c1-7-2-8(15)4-11(17)14(7)12(18)6-10-3-9(16)5-13(19)20-10/h2-5,15-17H,6H2,1H3/p-1 Cc1cc(O)cc(O)c1C(=O)Cc1cc([O-])cc(=O)o1 chebi:74295 JIBVOQAUTOPGPH-UHFFFAOYSA-M MNXM11804 heptaketide pyrone intermediate C14H10O6 -2 274.2267 InChI=1S/C14H12O6/c1-7-2-8(15)4-12-14(7)11(17)6-10(20-12)3-9(16)5-13(18)19/h2,4,6,15H,3,5H2,1H3,(H,18,19)/p-2 Cc1cc([O-])cc2oc(CC(=O)CC([O-])=O)cc(=O)c12 seed:cpd23002 QIINDYLWHQVGEZ-UHFFFAOYSA-L MNXM11807 hexadecanedioate C16H28O4 -2 284.3922 InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)/p-2 [O-]C(=O)CCCCCCCCCCCCCCC([O-])=O chebi:76276 QQHJDPROMQRDLA-UHFFFAOYSA-L MNXM11808 hexadecanoyl-9-ene-acid 0 NA seed:cpd16807 MNXM11809 Hexan-1-ol-6-oate C6H10O3 0 130 NA seed:cpd03639 MNXM11814 hexanesulfonate C6H13O3S -1 165 InChI=1S/C6H14O3S/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H,7,8,9)/CRV:10.6 NA seed:cpd11578 NA MNXM11815 HIF-Alpha NA seed:cpd27217 MNXM11826 holyrine A C26H26N4O3 2 442.5085 InChI=1S/C26H24N4O3/c1-12-25(31)16(27)10-19(33-12)30-18-9-5-3-7-14(18)21-22-15(11-28-26(22)32)20-13-6-2-4-8-17(13)29-23(20)24(21)30/h2-9,12,16,19,25,29,31H,10-11,27H2,1H3,(H,28,32)/p+2/t12-,16+,19+,25-/m0/s1 [H][C@@]1([NH3+])C[C@@]([H])(O[C@@]([H])(C)[C@]1([H])O)n1c2ccccc2c2c3C(O)=[NH+]Cc3c3c4ccccc4[nH]c3c12 seed:cpd23138 QNQXRLNOOGRQEB-FUJFFIKUSA-P MNXM11827 holyrine B C26H26N4O4 2 458.5079 InChI=1S/C26H24N4O4/c1-26(33)24(31)15(27)10-18(34-26)30-17-9-5-3-7-13(17)20-21-14(11-28-25(21)32)19-12-6-2-4-8-16(12)29-22(19)23(20)30/h2-9,15,18,24,29,31,33H,10-11,27H2,1H3,(H,28,32)/p+2/t15-,18-,24-,26?/m1/s1 [H][C@@]1([NH3+])C[C@@]([H])(OC(C)(O)[C@]1([H])O)n1c2ccccc2c2c3C(O)=[NH+]Cc3c3c4ccccc4[nH]c3c12 seed:cpd23139 LPTYIIOZCJOTKS-FNMALOSOSA-P MNXM11828 3-Aminopropanesulfonate C3H9NO3S 0 139.173 InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7) [NH3+]CCCS([O-])(=O)=O chebi:1457 SNKZJIOFVMKAOJ-UHFFFAOYSA-N MNXM11829 Homotrypanothione disulfide C28H50N9O10S2 1 736.88 InChI=1S/C28H49N9O10S2/c29-17(27(44)45)5-7-21(38)36-19-15-48-49-16-20(37-22(39)8-6-18(30)28(46)47)26(43)35-14-24(41)33-12-4-10-31-9-2-1-3-11-32-23(40)13-34-25(19)42/h17-20,31H,1-16,29-30H2,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,36,38)(H,37,39)(H,44,45)(H,46,47)/p+1/t17-,18-,19-,20-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC(=O)NCCC[NH2+]CCCCCNC(=O)CNC1=O)C([O-])=O chebi:80573 RNFGJWAPSRFYAS-MUGJNUQGSA-O MNXM11830 hopane-29-acetate C32H54O2 0 470.77 InChI=1S/C32H54O2/c1-21(20-34-22(2)33)23-12-17-29(5)24(23)13-18-31(7)26(29)10-11-27-30(6)16-9-15-28(3,4)25(30)14-19-32(27,31)8/h21,23-27H,9-20H2,1-8H3/t21?,23-,24+,25+,26-,27-,29+,30+,31-,32-/m1/s1 [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)COC(C)=O chebi:5760 QSIMBUYUBYRBSU-ALPBESCQSA-N MNXM11831 hopanoid chebi:51963 MNXM11832 hordenine C10H16NO 1 166.2396 InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3/p+1 C[NH+](C)CCc1ccc(O)cc1 chebi:5764 KUBCEEMXQZUPDQ-UHFFFAOYSA-O MNXM11833 HPr-Ser46-phosphate NA seed:cpd16180 MNXM11834 Ha deg1 C22H33N2O16 -1 NA bigg:ha_deg1 NA MNXM11835 beta-D-GlcpA-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GlcpNAc C42H62N3O34 -3 1152.943 InChI=1S/C42H65N3O34/c1-7(49)43-13-26(16(52)10(4-46)69-37(13)68)72-41-24(60)21(57)29(32(78-41)35(64)65)75-39-15(45-9(3)51)28(18(54)12(6-48)71-39)74-42-25(61)22(58)30(33(79-42)36(66)67)76-38-14(44-8(2)50)27(17(53)11(5-47)70-38)73-40-23(59)19(55)20(56)31(77-40)34(62)63/h10-33,37-42,46-48,52-61,68H,4-6H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,62,63)(H,64,65)(H,66,67)/p-3/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33+,37-,38+,39+,40-,41-,42-/m1/s1 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C([O-])=O chebi:77418 LFAUBHLTGUFQPC-MWOMZPMVSA-K MNXM11836 hydantoin C3H4N2O2 0 100.0761 InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7) O=C1CNC(=O)N1 chebi:27612 WJRBRSLFGCUECM-UHFFFAOYSA-N MNXM11839 Hcoumarin C9H6O3 0 NA bigg:hcoumarin NA MNXM11840 Hydroxychlorobactene glucoside ester C47H63O7R 0 C\C(CCCC(C)(C)O[C@@H]1O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C chebi:80175 MNXM11843 Htaxol C47H31NO15 0 NA bigg:htaxol NA MNXM11844 HYDROXYLATED-TETRAKETIDE-PYRONE NA seed:cpd27223 MNXM11845 hypoglycin A C7H11NO2 0 141.1677 InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/t5?,6-/m0/s1 [H]C1(C[C@H]([NH3+])C([O-])=O)CC1=C chebi:134622 OOJZCXFXPZGUBJ-GDVGLLTNSA-N MNXM11849 Galacglcgalacglcgal14acglcgalgluside hs C72H125N4O42RCO NA bigg:galacglcgalacglcgal14acglcgalgluside_hs MNXM11850 I3A NA seed:cpd16241 MNXM11851 I3L NA seed:cpd16243 MNXM11852 (11Z)-eicosenoyl-CoA C41H68N7O17P3S -4 1056.004 InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b12-11-/t30-,34-,35-,36+,40-/m1/s1 CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:74069 ZDRKXADSROCWCG-FVLDFCIYSA-J MNXM11853 idramantone C10H14O2 0 166.217 InChI=1S/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2 OC12CC3CC(C1)C(=O)C(C3)C2 chebi:48581 TZBDEVBNMSLVKT-UHFFFAOYSA-N MNXM11856 Ile-His C12H20N4O3 0 268.3122 InChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,9-,10-/m0/s1 CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C([O-])=O chebi:73520 QNBYCZTZNOVDMI-HGNGGELXSA-N MNXM11858 immunoglobulin-IgA1- NA seed:cpd28499 MNXM11861 incised DNA without lesion NA NA NA reactome:109961 NA MNXM11862 indol-3-ylmethylisothiocyanate-glutathione C20H24N5O6S2 -1 494.565 InChI=1S/C20H25N5O6S2/c21-13(5-6-16(26)27)18(30)25-15(19(31)23-9-17(28)29)10-33-20(32)24-8-11-7-22-14-4-2-1-3-12(11)14/h1-4,7,13,15,22H,5-6,8-10,21H2,(H,23,31)(H,24,32)(H,25,30)(H,26,27)(H,28,29)/p-1 [NH3+]C(CCC([O-])=O)C([O-])=[NH+]C(CSC([S-])=[NH+]Cc1c[nH]c2ccccc12)C([O-])=[NH+]CC([O-])=O seed:cpd26654 OWRJOKDSKKSJTN-UHFFFAOYSA-M MNXM11863 indole carboxyl tetrahydro-thiazole C12H12N2O2S 0 248.301 InChI=1S/C12H12N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10-11,13-14H,6H2,(H,15,16) [O-]C(=O)C1CSC([NH2+]1)c1c[nH]c2ccccc12 seed:cpd27290 WUEBKLMRCKZPFG-UHFFFAOYSA-N MNXM11864 indole carboxyl thiazole C12H7N2O2S -1 243.262 InChI=1S/C12H8N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-6,13H,(H,15,16)/p-1 [O-]C(=O)c1csc(n1)-c1c[nH]c2ccccc12 seed:cpd27287 FTPLYXUNUZSEFQ-UHFFFAOYSA-M MNXM11865 (E)-1-(glycylcystein-S-yl)-2-(1H-indol-3-yl)-acetohydroximate C15H18N4O4S 0 350.393 InChI=1S/C15H18N4O4S/c16-11(15(22)18-7-14(20)21)8-24-13(19-23)5-9-6-17-12-4-2-1-3-10(9)12/h1-4,6,11,17,23H,5,7-8,16H2,(H,18,22)(H,20,21)/b19-13+/t11-/m0/s1 [NH3+][C@@H](CS\C(Cc1c[nH]c2ccccc12)=N\O)C(=O)NCC([O-])=O metacyc:CPD-12388 PQEHILHGDWJAOT-YODGCNRUSA-N MNXM11866 S-[(E)-N-hydroxy(indole-3-yl)acetimidoyl]-L-glutathione C20H24N5O7S -1 478.499 InChI=1S/C20H25N5O7S/c21-13(20(30)31)5-6-16(26)24-15(19(29)23-9-18(27)28)10-33-17(25-32)7-11-8-22-14-4-2-1-3-12(11)14/h1-4,8,13,15,22,32H,5-7,9-10,21H2,(H,23,29)(H,24,26)(H,27,28)(H,30,31)/p-1/b25-17+/t13-,15-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CS\C(Cc1c[nH]c2ccccc12)=N\O)C(=O)NCC([O-])=O)C([O-])=O chebi:136444 RAKAOQJZHXOSHL-FZRQNGHYSA-M MNXM11868 L-Cys-indole-3-acetonitrile C13H13N3O2S 0 275.326 InChI=1S/C13H13N3O2S/c14-5-12(19-7-10(15)13(17)18)9-6-16-11-4-2-1-3-8(9)11/h1-4,6,10,12,16H,7,15H2,(H,17,18)/t10-,12?/m0/s1 [NH3+][C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=O chebi:79191 XNBDZHNCVGUXMR-NUHJPDEHSA-N MNXM11869 gammaGluCys(IAN)Gly C20H22N5O6S -1 460.484 InChI=1S/C20H23N5O6S/c21-7-16(12-8-23-14-4-2-1-3-11(12)14)32-10-15(19(29)24-9-18(27)28)25-17(26)6-5-13(22)20(30)31/h1-4,8,13,15-16,23H,5-6,9-10,22H2,(H,24,29)(H,25,26)(H,27,28)(H,30,31)/p-1/t13-,15-,16?/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)NCC([O-])=O)C([O-])=O chebi:64980 IYKWLNJKMRZQJG-JFXOEICMSA-M MNXM11870 2-(glycylcystein-S-yl)-2-(1H-indol-3-yl)-acetonitrile C15H16N4O3S 0 332.378 InChI=1S/C15H16N4O3S/c16-5-13(10-6-18-12-4-2-1-3-9(10)12)23-8-11(17)15(22)19-7-14(20)21/h1-4,6,11,13,18H,7-8,17H2,(H,19,22)(H,20,21)/t11-,13?/m0/s1 [NH3+][C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)NCC([O-])=O metacyc:CPD-12635 KRSCQOPJLNSQDL-AMGKYWFPSA-N MNXM11871 IAA-Ala C13H13N2O3 -1 245.2545 InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1 CC([NH+]=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O seed:cpd27274 FBDCJLXTUCMFLF-UHFFFAOYSA-M MNXM11872 IAA-Asp-N-Glc C20H22N2O10 -2 450.3972 InChI=1S/C20H24N2O10/c23-8-13-16(27)17(28)18(29)19(32-13)22-7-9(10-3-1-2-4-12(10)22)5-14(24)21-11(20(30)31)6-15(25)26/h1-4,7,11,13,16-19,23,27-29H,5-6,8H2,(H,21,24)(H,25,26)(H,30,31)/p-2/t11?,13-,16-,17+,18-,19-/m1/s1 [H]C(CC([O-])=O)([NH+]=C([O-])Cc1cn(c2ccccc12)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C([O-])=O seed:cpd25735 SWNWAVRKVMTEIQ-NUOSUUATSA-L MNXM11873 N-(indole-3-acetyl)glutamate(2-) C15H14N2O5 -2 302.2832 InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/p-2 [O-]C(=O)CCC(NC(=O)Cc1c[nH]c2ccccc12)C([O-])=O chebi:133516 YRKLGWOHYXIKSF-UHFFFAOYSA-L MNXM11874 IAA-Glu-N-Glc C21H24N2O10 -2 464.4238 InChI=1S/C21H26N2O10/c24-9-14-17(28)18(29)19(30)20(33-14)23-8-10(11-3-1-2-4-13(11)23)7-15(25)22-12(21(31)32)5-6-16(26)27/h1-4,8,12,14,17-20,24,28-30H,5-7,9H2,(H,22,25)(H,26,27)(H,31,32)/p-2/t12?,14-,17-,18+,19-,20?/m1/s1 [H]C(CCC([O-])=O)([NH+]=C([O-])Cc1cn(c2ccccc12)C1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C([O-])=O seed:cpd25737 PPKYVFHFFAMMLR-XCJRWWQLSA-L MNXM11875 N-(indole-3-acetyl)leucine C16H19N2O3 -1 287.3342 InChI=1S/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)/p-1 CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)C([O-])=O chebi:133521 HCZNPUHZYPPINM-UHFFFAOYSA-M MNXM11876 N-(indole-3-acetyl)phenylalanine C19H17N2O3 -1 321.3504 InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)/p-1 [O-]C(=O)C(Cc1ccccc1)NC(=O)Cc1c[nH]c2ccccc12 chebi:133527 BUGQHORRADGONS-UHFFFAOYSA-M MNXM11877 N-(indole-3-acetyl)valine C15H17N2O3 -1 273.3076 InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-1 CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C([O-])=O chebi:133561 AZEGJHGXTSUPPG-UHFFFAOYSA-M MNXM11878 indole-3-acetyl-beta-4-D-glucose C16H19NO7 0 337.3246 InChI=1S/C16H19NO7/c18-7-11-15(13(20)14(21)16(22)23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14-,15-,16-/m1/s1 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)Cc1c[nH]c2ccccc12 metacyc:INDOLE-3-ACETYL-BETA-4-D-GLUCOSE XSNPKRVRWPBMKE-JPIRQXTESA-N MNXM11879 indole-3-acetyl-beta-6-D-glucose C16H19NO7 0 337.3246 InChI=1S/C16H19NO7/c18-12(5-8-6-17-10-4-2-1-3-9(8)10)23-7-11-13(19)14(20)15(21)16(22)24-11/h1-4,6,11,13-17,19-22H,5,7H2/t11-,13-,14+,15-,16-/m1/s1 O[C@@H]1O[C@H](COC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@H]1O metacyc:INDOLE-3-ACETYL-BETA-6-D-GLUCOSE DKHLXGMLDJKOFU-YMILTQATSA-N MNXM11880 indole-3-glyoxylate C10H6NO3 -1 188.1601 InChI=1S/C10H7NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H,13,14)/p-1 [O-]C(=O)C(=O)c1c[nH]c2ccccc12 seed:cpd27284 DWLVFWDCSFTDOD-UHFFFAOYSA-M MNXM11881 indole-3-ketol C10H9NO2 0 175.184 InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-5,11-12H,6H2 OCC(=O)c1c[nH]c2ccccc12 seed:cpd27285 IBLZDDPFMAFWKP-UHFFFAOYSA-N MNXM11882 S-indole-L-cysteine C12H14N2O3S 0 266.316 InChI=1S/C12H14N2O3S/c13-9(11(15)16)6-18-12(17)8-5-14-10-4-2-1-3-7(8)10/h1-5,9,12,14,17H,6,13H2,(H,15,16)/t9-,12?/m0/s1 [NH3+][C@@H](CSC(O)c1c[nH]c2ccccc12)C([O-])=O metacyc:INDOLE-HYDROXYMETHYL-S-CYSTEINE-ADDUCT AFMWJPLASJKQNL-QHGLUPRGSA-N MNXM11884 Inositol phosphorylceramide ceramide 1 24C (yeast specific) C4800H9500N100O1100P100 -100 NA bigg:ipc124_SC NA MNXM11885 Inositol phosphorylceramide ceramide 1 26C (yeast specific) C5000H9900N100O1100P100 -100 NA bigg:ipc126_SC NA MNXM11886 Inositol phosphorylceramide ceramide 2 24C (yeast specific) C4800H9500N100O1200P100 -100 NA bigg:ipc224_SC NA MNXM11887 Inositol phosphorylceramide ceramide 2 26C (yeast specific) C5000H9900N100O1200P100 -100 NA bigg:ipc226_SC NA MNXM11888 Inositol phosphorylceramide ceramide 3 24C (yeast specific) C4800H9500N100O1300P100 -100 NA bigg:ipc324_SC NA MNXM11889 Inositol phosphorylceramide ceramide 3 26C (yeast specific) C5000H9900N100O1300P100 -100 NA bigg:ipc326_SC NA MNXM11897 Interleukin receptor complexes with activated Shc:GRB2:p-GAB2 NA NA NA reactome:9077768 NA MNXM11901 IRBPs NA seed:cpd27296 MNXM11903 iron(III) chelated carboxymycobactin T (R=8 carbon, final carbon is carboxyl group) C33H44N5O12 -1 702 NA seed:cpd15952 MNXM11904 iron-III--chelated-carboxymycobactin-T--R8-carbon--final-carbon-is-carboxyl-group C33H44N5O12 -1 702 NA seed:cpd16948 MNXM11905 isatin C8H5NO2 0 147.1308 InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) O=C1Nc2ccccc2C1=O chebi:27539 JXDYKVIHCLTXOP-UHFFFAOYSA-N MNXM11906 isatinate C8H6NO3 -1 164.1387 InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)/p-1 Nc1ccccc1C(=O)C([O-])=O chebi:82904 MQMWPBBDMIYYMI-UHFFFAOYSA-M MNXM11908 Iso-Cit NA seed:cpd27314 MNXM11909 Isoalangiside C25H31NO10 0 505.5143 InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 [H][C@@]12C[C@]3([H])N(CCc4cc(OC)c(O)cc34)C(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2C=C chebi:5980 BCYNGTTVQNJTCV-ONGZBVEHSA-N MNXM11910 (+)-trans-isoalliin C6H11NO3S 0 177.221 InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1 C\C=C\S(=O)C[C@H]([NH3+])C([O-])=O metacyc:CPD-9307 OKYHUOHBRKWCQJ-FTJYXMLISA-N MNXM11911 2-methylpropionamide C4H9NO 0 87.1204 InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6) CC(C)C([O-])=[NH2+] seed:cpd27299 WFKAJVHLWXSISD-UHFFFAOYSA-N MNXM11912 isobutyryl-ACP C15H27N2O8PRS -1 NA seed:cpd11545 MNXM11913 isocitrate-dehydrogenase NA seed:cpd28501 MNXM11914 an isoflavone C150O2R1 0 [*]c1oc2c([*])c([*])c([*])c([*])c2c(=O)c1-c1c([*])c([*])c([*])c([*])c1[*] chebi:38757 MNXM11916 Isoniazid alpha-ketoglutaric acid C11H9N3O5 -2 263.2074 InChI=1S/C11H11N3O5/c15-9(16)2-1-8(11(18)19)13-14-10(17)7-3-5-12-6-4-7/h3-6H,1-2H2,(H,14,17)(H,15,16)(H,18,19)/p-2/b13-8+ [O-]C(=O)CC\C(=N/NC(=O)c1ccncc1)C([O-])=O chebi:80619 CCBSJXHUMYNUKH-MDWZMJQESA-L MNXM11917 Isoniazid pyruvate C9H8N3O3 -1 206.1787 InChI=1S/C9H9N3O3/c1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,13)(H,14,15)/p-1/b11-6+ C\C(=N/NC(=O)c1ccncc1)C([O-])=O chebi:80618 ZGGPNDKKJIWQJU-IZZDOVSWSA-M MNXM11919 isopentenyl phosphate C5H9O4P -2 164.0974 InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)/p-2 CC(=C)CCOP([O-])([O-])=O chebi:65078 QMZRXYCCCYYMHF-UHFFFAOYSA-L MNXM11920 Isophosphamide mustard C4H10Cl2N2O2P -1 220.015 InChI=1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)/p-1 [O-]P(=O)(NCCCl)NCCCl chebi:80566 BKCJZNIZRWYHBN-UHFFFAOYSA-M MNXM11922 isopimara-7,15-diene-diol C20H32O2 0 304.4669 InChI=1S/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-17,21-22H,1,6,8-13H2,2-4H3/t15-,16?,18-,19+,20+/m0/s1 [H][C@]12CC[C@@](C)(CC1=CCC1([H])[C@@](C)(CCC[C@]21C)C(O)O)C=C seed:cpd25400 UKPKCEDWXTYXKB-AEOXZHQRSA-N MNXM11924 isoprimeverose C11H20O10 0 312.2705 InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10?,11-/m1/s1 O[C@@H]1CO[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O metacyc:CPD0-1202 QYNRIDLOTGRNML-OTBYALQMSA-N MNXM11925 isorhamnetin 3-sulfate C16H10O10S -2 394.311 InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23)/p-2 COc1cc(ccc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O metacyc:CPD-10900 CZFNXFXZXWDYMZ-UHFFFAOYSA-L MNXM11926 isovaleryl-ACP C16H29N2O8PRS -1 NA seed:cpd11520 MNXM11927 isovitexin 2''-O-arabinoside C26H27O14 -1 563.4847 InChI=1S/C26H28O14/c27-7-16-20(33)22(35)25(40-26-23(36)19(32)13(31)8-37-26)24(39-16)18-12(30)6-15-17(21(18)34)11(29)5-14(38-15)9-1-3-10(28)4-2-9/h1-6,13,16,19-20,22-28,30-36H,7-8H2/p-1/t13-,16+,19-,20+,22-,23+,24-,25+,26-/m0/s1 [H][C@]1(O)CO[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]2([H])c2c([O-])cc3oc(cc(=O)c3c2O)-c2ccc(O)cc2)[C@]([H])(O)[C@@]1([H])O chebi:75435 ACRIYYKEWCXQOS-XAYOXWHSSA-M MNXM11928 isovitexin 7-O-glucoside C27H29O15 -1 593.5107 InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-1 OCC1OC(Oc2cc3oc(cc(=O)c3c([O-])c2C2OC(CO)C(O)C(O)C2O)-c2ccc(O)cc2)C(O)C(O)C1O metacyc:CPD-10347 HGUVPEBGCAVWID-UHFFFAOYSA-M MNXM11929 4,4'-dihydro-beta,beta-carotene C40H56O2 0 568.8714 InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,37-38,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C(O)CCC1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C(O)CCC1(C)C seed:cpd24924 GYZWNQLEQAGWGD-DKLMTRRASA-N MNXM11931 K-252b C26H19N3O5 0 453.4462 InChI=1S/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,17,33H,10-11H2,1H3,(H,27,30)(H,31,32)/t17?,25-,26+/m0/s1 [H]C12C[C@@](O)(C([O-])=O)[C@](C)(O1)n1c3ccccc3c3c4C[NH+]=C(O)c4c4c5ccccc5n2c4c13 seed:cpd23127 AMSOPBXQXSAAAC-WOPPVIIVSA-N MNXM11933 kaempferol 3-O-beta-D-glucosylgalactoside C27H29O16 -1 609.5101 InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/p-1/t14-,15-,17-,18+,20+,21+,22-,25-,26+,27+/m1/s1 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80528 LKZDFKLGDGSGEO-PABQPRPFSA-M MNXM11934 kaempferol-3-O-glucopyranoside-7-O-rhamnopyranoside C27H29O15 -1 593.5107 InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/p-1/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [H][C@@]1(C)O[C@]([H])(Oc2cc([O-])c3c(c2)oc(-c2ccc(O)cc2)c(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)c3=O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd26555 JYXSWDCPHRTYGU-QHWHWDPRSA-M MNXM11936 ent-kauran-17-oate C20H31O2 -1 303.4595 InChI=1S/C20H32O2/c1-18(2)8-4-9-19(3)15(18)7-10-20-11-13(5-6-16(19)20)14(12-20)17(21)22/h13-16H,4-12H2,1-3H3,(H,21,22)/p-1 CC1(C)CCCC2(C)C3CCC4CC3(CC4C([O-])=O)CCC12 seed:cpd23922 KNCGYSOHQZGPKT-UHFFFAOYSA-M MNXM11937 ent-kaur-19-al-17-oate C20H29O3 -1 317.443 InChI=1S/C20H30O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h12-16H,3-11H2,1-2H3,(H,22,23)/p-1/t13-,14?,15?,16?,18+,19-,20+/m1/s1 [H][C@@]12C[C@]3(CC1([H])C([O-])=O)CCC1([H])[C@@](C)(CCC[C@@]1(C)C3([H])CC2)C=O seed:cpd23924 KVKFKHMIIMGSRS-OAATZGEPSA-M MNXM11938 ent-kaur-15-en-17-oate C20H29O2 -1 301.4436 InChI=1S/C20H30O2/c1-18(2)8-4-9-19(3)15(18)7-10-20-11-13(5-6-16(19)20)14(12-20)17(21)22/h12-13,15-16H,4-11H2,1-3H3,(H,21,22)/p-1 CC1(C)CCCC2(C)C3CCC4CC3(CCC12)C=C4C([O-])=O seed:cpd23925 DULGJEIWRQIEDP-UHFFFAOYSA-M MNXM11939 ent-kaur-15-en-19-al-17-oate C20H27O3 -1 315.4271 InChI=1S/C20H28O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h11-13,15-16H,3-10H2,1-2H3,(H,22,23)/p-1/t13-,15?,16?,18+,19-,20+/m1/s1 [H][C@]12C[C@@]3(CCC4([H])[C@@](C)(CCC[C@@]4(C)C3([H])CC1)C=O)C=C2C([O-])=O seed:cpd23927 MNWRXDQYFZSZMN-XDWXLIMRSA-M MNXM11941 KDO-lipidIV-A-HP NA seed:cpd16100 MNXM11942 Kdo8N-lipid (A) C102H187N3O31P2 2011 NA seed:cpd17022 MNXM11943 Kdo8N-lipid IV(A) C76H139N3O29P2 1619 NA seed:cpd17023 MNXM11944 Kdo8N-lipid IV(A) with laurate C88H161N3O30P2 1801 NA seed:cpd17024 MNXM11945 Ksi pre1 C79H129N5O57X -1 NA bigg:ksi_pre1 MNXM11946 Ksi pre10 C129H209N9O98S2X -3 NA bigg:ksi_pre10 MNXM11947 Ksi pre11 C129H208N9O101S3X -4 NA bigg:ksi_pre11 MNXM11948 Ksi pre12 C135H218N9O106S3X -4 NA bigg:ksi_pre12 MNXM11949 Ksi pre13 C143H231N10O111S3X -4 NA bigg:ksi_pre13 MNXM11950 Ksi pre14 C143H230N10O114S4X -5 NA bigg:ksi_pre14 MNXM11951 Ksi pre15 C149H240N10O119S4X -5 NA bigg:ksi_pre15 MNXM11952 Ksi pre16 C157H253N11O124S4X -5 NA bigg:ksi_pre16 MNXM11953 Ksi pre17 C157H252N11O127S5X -6 NA bigg:ksi_pre17 MNXM11954 Ksi pre18 C163H262N11O132S5X -6 NA bigg:ksi_pre18 MNXM11955 Ksi pre19 C171H275N12O137S5X -6 NA bigg:ksi_pre19 MNXM11956 Ksi pre2 C87H142N6O62X -1 NA bigg:ksi_pre2 MNXM11957 Ksi pre20 C171H274N12O140S6X -7 NA bigg:ksi_pre20 MNXM11958 Ksi pre21 C177H284N12O145S6X -7 NA bigg:ksi_pre21 MNXM11959 Ksi pre22 C185H297N13O150S6X -7 NA bigg:ksi_pre22 MNXM11960 Ksi pre23 C185H296N13O153S7X -8 NA bigg:ksi_pre23 MNXM11961 Ksi pre24 C191H306N13O158S7X -8 NA bigg:ksi_pre24 MNXM11962 Ksi pre25 C199H319N14O163S7X -8 NA bigg:ksi_pre25 MNXM11963 Ksi pre26 C199H318N14O166S8X -9 NA bigg:ksi_pre26 MNXM11964 Ksi pre27 C205H328N14O171S8X -9 NA bigg:ksi_pre27 MNXM11965 Ksi pre28 C213H341N15O176S8X -9 NA bigg:ksi_pre28 MNXM11966 Ksi pre29 C213H340N15O179S9X -10 NA bigg:ksi_pre29 MNXM11967 Ksi pre3 C93H152N6O67X -1 NA bigg:ksi_pre3 MNXM11968 Ksi pre30 C219H350N15O184S9X -10 NA bigg:ksi_pre30 MNXM11969 Ksi pre31 C227H363N16O189S9X -10 NA bigg:ksi_pre31 MNXM11970 Ksi pre32 C227H362N16O192S10X -11 NA bigg:ksi_pre32 MNXM11971 Ksi pre33 C233H372N16O197S10X -11 NA bigg:ksi_pre33 MNXM11972 Ksi pre34 C241H385N17O202S10X -11 NA bigg:ksi_pre34 MNXM11973 Ksi pre35 C241H384N17O205S11X -12 NA bigg:ksi_pre35 MNXM11974 Ksi pre36 C247H394N17O210S11X -12 NA bigg:ksi_pre36 MNXM11975 Ksi pre4 C101H165N7O72X -1 NA bigg:ksi_pre4 MNXM11976 Ksi pre5 C101H164N7O75SX -2 NA bigg:ksi_pre5 MNXM11977 Ksi pre6 C107H174N7O80SX -2 NA bigg:ksi_pre6 MNXM11978 Ksi pre7 C115H187N8O85SX -2 NA bigg:ksi_pre7 MNXM11979 Ksi pre8 C115H186N8O88S2X -3 NA bigg:ksi_pre8 MNXM11980 Ksi pre9 C121H196N8O93S2X -3 NA bigg:ksi_pre9 MNXM11981 Ksi deg10 C188H302N13O163S9 -9 NA bigg:ksi_deg10 NA MNXM11982 Ksi deg13 C174H280N12O150S8 -8 NA bigg:ksi_deg13 NA MNXM11983 Ksi deg16 C160H258N11O137S7 -7 NA bigg:ksi_deg16 NA MNXM11984 Ksi deg19 C146H236N10O124S6 -6 NA bigg:ksi_deg19 NA MNXM11985 Ksi deg2 C241H384N17O210S12 -13 NA bigg:ksi_deg2 NA MNXM11986 Ksi deg22 C132H214N9O111S5 -5 NA bigg:ksi_deg22 NA MNXM11987 Ksi deg25 C118H192N8O98S4 -4 NA bigg:ksi_deg25 NA MNXM11988 Ksi deg28 C104H170N7O85S3 -3 NA bigg:ksi_deg28 NA MNXM11989 Ksi deg3 C233H371N16O205S12 -13 NA bigg:ksi_deg3 NA MNXM11990 Ksi deg31 C90H148N6O72S2 -2 NA bigg:ksi_deg31 NA MNXM11991 Ksi deg34 C76H126N5O59S1 -1 NA bigg:ksi_deg34 NA MNXM11992 Ksi deg37 C62H104N4O46 0 NA bigg:ksi_deg37 NA MNXM11993 Ksi deg39 C48H81N3O36 0 NA bigg:ksi_deg39 NA MNXM11994 Ksi deg4 C222H355N15O197S12 -12 NA bigg:ksi_deg4 NA MNXM11995 Ksi deg40 C40H68N2O31 0 NA bigg:ksi_deg40 NA MNXM11996 Ksi deg41 C34H58N2O26 0 NA bigg:ksi_deg41 NA MNXM11997 Ksi deg5 C222H356N15O194S11 -11 NA bigg:ksi_deg5 NA MNXM11998 Ksi deg7 C210H337N15O181S10 -10 NA bigg:ksi_deg7 NA MNXM11999 Ksii core2 deg1 C70H113N5O59S3X -3 NA bigg:ksii_core2_deg1 MNXM12000 Ksii core2 deg2 C70H114N5O56S2X -2 NA bigg:ksii_core2_deg2 MNXM12001 Ksii core2 deg4 C58H95N5O43SX -1 NA bigg:ksii_core2_deg4 MNXM12002 Ksii core2 deg7 C44H73N4O30X 0 NA bigg:ksii_core2_deg7 MNXM12003 Ksii core2 deg9 C30H50N3O20X 0 NA bigg:ksii_core2_deg9 MNXM12004 Ksii core4 deg1 C78H126N6O64S3X -3 NA bigg:ksii_core4_deg1 MNXM12005 Ksii core4 deg2 C78H127N6O61S2X -2 NA bigg:ksii_core4_deg2 MNXM12006 Ksii core4 deg4 C66H108N6O48SX -1 NA bigg:ksii_core4_deg4 MNXM12007 Ksii core2 pre1 C33H53N3O23X -1 NA bigg:ksii_core2_pre1 MNXM12008 Ksii core4 pre1 C36H60N3O25X 0 NA bigg:ksii_core4_pre1 MNXM12009 Ksii core2 pre10 C81H130N6O64S2X -3 NA bigg:ksii_core2_pre10 MNXM12010 Ksii core4 pre10 C89H143N7O69S2X -3 NA bigg:ksii_core4_pre10 MNXM12011 Ksii core2 pre2 C39H63N3O28X -1 NA bigg:ksii_core2_pre2 MNXM12012 Ksii core2 pre3 C47H76N4O33X -1 NA bigg:ksii_core2_pre3 MNXM12013 Ksii core4 pre3 C55H89N5O38X -1 NA bigg:ksii_core4_pre3 MNXM12014 Ksii core2 pre4 C53H86N4O38X -1 NA bigg:ksii_core2_pre4 MNXM12015 Ksii core4 pre4 C61H99N5O43X -1 NA bigg:ksii_core4_pre4 MNXM12016 Ksii core2 pre5 C61H99N5O43X -1 NA bigg:ksii_core2_pre5 MNXM12017 Ksii core4 pre5 C69H112N6O48X -1 NA bigg:ksii_core4_pre5 MNXM12018 Ksii core4 pre6 C69H111N6O51SX -2 NA bigg:ksii_core4_pre6 MNXM12019 Ksii core2 pre6 C61H98N5O46SX -2 NA bigg:ksii_core2_pre6 MNXM12020 Ksii core4 pre7 C75H121N6O56SX -2 NA bigg:ksii_core4_pre7 MNXM12021 Ksii core2 pre7 C67H108N5O51SX -2 NA bigg:ksii_core2_pre7 MNXM12022 Ksii core4 pre8 C83H134N7O61SX -2 NA bigg:ksii_core4_pre8 MNXM12023 Ksii core2 pre8 C75H121N6O56SX -2 NA bigg:ksii_core2_pre8 MNXM12024 Ksii core4 pre9 C83H133N7O64S2X -3 NA bigg:ksii_core4_pre9 MNXM12025 Ksii core2 pre9 C75H120N6O59S2X -3 NA bigg:ksii_core2_pre9 MNXM12026 Ksii core4 pre2 C47H76N4O33X -1 NA bigg:ksii_core4_pre2 MNXM12029 keto-meroacid-2-ACP C69H131N2O9PRS -1 NA seed:cpd16955 MNXM12030 keto-meroacid-2-AMP C68H123N5O9P -1 1184 NA seed:cpd16956 MNXM12031 keto-meroacid-3-AMP C67H121N5O9P -1 1170 NA seed:cpd16958 MNXM12032 kinamycin D C22H19N2O9 1 455.3937 InChI=1S/C22H18N2O9/c1-7(25)32-20-15-13(19(30)21(22(20,3)31)33-8(2)26)12-14(16(15)24-23)18(29)11-9(17(12)28)5-4-6-10(11)27/h4-6,19-21,23,30-31H,1-3H3/p+1/t19-,20+,21+,22+/m0/s1 CC(=O)O[C@@H]1[C@@H](O)c2c([C@@H](OC(C)=O)[C@@]1(C)O)c(=[N+]=N)c1c2c(=O)c2cccc(O)c2c1=O chebi:31751 NUNHABHZPAHWOU-DXBBTUNJSA-O MNXM12033 kinetin C10H9N5O 0 215.2114 InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) C(Nc1ncnc2nc[nH]c12)c1ccco1 chebi:27407 QANMHLXAZMSUEX-UHFFFAOYSA-N MNXM12037 kissper NA seed:cpd28503 MNXM12038 kith NA seed:cpd28504 MNXM12039 kiwellin NA seed:cpd28505 MNXM12040 Kreysigine C22H28NO5 1 386.4609 InChI=1S/C22H27NO5/c1-23-9-8-13-10-15(25-2)20(24)19-17(13)14(23)7-6-12-11-16(26-3)21(27-4)22(28-5)18(12)19/h10-11,14,24H,6-9H2,1-5H3/p+1 COc1cc2CC[NH+](C)C3CCc4cc(OC)c(OC)c(OC)c4-c(c1O)c23 chebi:80678 SXGHNTVPXYHQSN-UHFFFAOYSA-O MNXM12042 2,4-didehydro-3-deoxy-L-rhamnonate C6H7O5 -1 159.1173 InChI=1S/C6H8O5/c1-3(7)4(8)2-5(9)6(10)11/h3,7H,2H2,1H3,(H,10,11)/p-1/t3-/m0/s1 C[C@H](O)C(=O)CC(=O)C([O-])=O chebi:131847 CQZFXXYDOLONCO-VKHMYHEASA-M MNXM12043 L-2-aminopropionaldehyde C3H8NO 1 74.1012 InChI=1S/C3H7NO/c1-3(4)2-5/h2-3H,4H2,1H3/p+1/t3-/m0/s1 [H][C@@](C)([NH3+])C=O seed:cpd25659 QPMCUNAXNMSGTK-VKHMYHEASA-O MNXM12044 L-3-cyclohex-2'-enylalanine C9H15NO2 0 169.2209 InChI=1S/C9H15NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h2,4,7-8H,1,3,5-6,10H2,(H,11,12)/t7-,8+/m1/s1 [H][C@]([NH3+])(C[C@@]1([H])CCCC=C1)C([O-])=O seed:cpd23533 FKVPHUGFNJWBDU-SFYZADRCSA-N MNXM12045 L-4-hydroxyphenylglycine C8H9NO3 0 167.162 InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 [NH3+][C@H](C([O-])=O)c1ccc(O)cc1 chebi:31755 LJCWONGJFPCTTL-ZETCQYMHSA-N MNXM12048 L-alpha-Acetyl-N,N-dinormethadol C21H28NO2 1 326.452 InChI=1S/C21H27NO2/c1-4-20(24-17(3)23)21(15-16(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20H,4,15,22H2,1-3H3/p+1/t16-,20-/m0/s1 CC[C@H](OC(C)=O)C(C[C@H](C)[NH3+])(c1ccccc1)c1ccccc1 chebi:80648 FYQILXMAOLDNOY-JXFKEZNVSA-O MNXM12050 L-Arabino-1,5-lactone C5H8O5 0 148.114 InChI=1S/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1 O[C@H]1COC(=O)[C@H](O)[C@H]1O chebi:6177 XXBSUZSONOQQGK-YVZJFKFKSA-N MNXM12052 L-canavanine zwitterion C5H13N4O3 1 177.1812 InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1 NC(=[NH2+])NOCC[C@H]([NH3+])C([O-])=O chebi:405237 FSBIGDSBMBYOPN-VKHMYHEASA-O MNXM12053 L-glycine NA seed:cpd16187 MNXM12054 L-gulopyranose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1 OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:37704 WQZGKKKJIJFFOK-QRXFDPRISA-N MNXM12055 beta-L-gulose 1-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4-,5-,6+/m0/s1 OC[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O metacyc:CPD4FS-5 HXXFSFRBOHSIMQ-BYIBVSMXSA-L MNXM12056 (-)-Menthyl acetate C12H22O2 0 198.3019 InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(C)=O chebi:104 XHXUANMFYXWVNG-ADEWGFFLSA-N MNXM12060 L-ribofuranose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m0/s1 OC[C@@H]1OC(O)[C@@H](O)[C@H]1O chebi:47000 HMFHBZSHGGEWLO-OWMBCFKOSA-N MNXM12062 L-Selenocysteinyl-tRNA(Ser) C18H30NO17P2R3Se 0 NA seed:cpd12668 MNXM12063 L-SEP-tRNACys NA seed:cpd27372 MNXM12065 L-sorbosone 1,4-lactone C6H10O6 0 178.14 InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-3,5-9,11H,1H2 OCC(O)C1OC(O)C(=O)C1O seed:cpd25544 MTSKWRIATJSKFJ-UHFFFAOYSA-N MNXM12066 L-sorbosone 2,6-lactone C6H10O6 0 178.14 InChI=1S/C6H10O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h2-5,8-11H,1H2 OC1COC(O)(C=O)C(O)C1O seed:cpd25545 YOWZFXGYLFJKGZ-UHFFFAOYSA-N MNXM12068 L-threo-3-methylmalic acid C5H6O5 -2 146.0992 InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3-/m0/s1 C[C@@H]([C@H](O)C([O-])=O)C([O-])=O chebi:28456 NPYQJIHHTGFBLN-HRFVKAFMSA-L MNXM12069 L-threo-tetruronate C4H5O5 -1 133.08 InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h1-3,6-7H,(H,8,9)/p-1/t2-,3+/m0/s1 [H][C@](O)(C=O)[C@@]([H])(O)C([O-])=O seed:cpd23721 JYPFTOPPKDHQEW-STHAYSLISA-M MNXM12071 1H-phenalen-1-one, 2,6-dihydroxy-9-phenyl- C19H12O3 0 288.2968 InChI=1S/C19H12O3/c20-15-9-6-12-10-16(21)19(22)18-13(7-8-14(15)17(12)18)11-4-2-1-3-5-11/h1-10,21-22H Oc1cc2C=CC(=O)c3ccc(-c4ccccc4)c(c1O)c23 seed:cpd23291 PLZOCIOZMOKLDX-UHFFFAOYSA-N MNXM12073 lactulose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chebi:6359 JCQLYHFGKNRPGE-FCVZTGTOSA-N MNXM12074 lambda-carrageenan (C12H17O19S3)n -6 chebi:37167 MNXM12079 Lampranthin II C34H33N2O16 -1 725.6302 InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/p-1/t19-,21-,26+,28+,29-,30+,34+/m0/s1 COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@@H](C([O-])=O)\[N+](=C/C=C5\C[C@H]([NH2+]C(=C5)C([O-])=O)C([O-])=O)c4cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O chebi:6368 BRMDRKOAVZEJCS-WPUGSIMNSA-M MNXM12082 Landomycin E C37H44O14 0 712.7369 InChI=1S/C37H44O14/c1-14-9-18-11-22(41)31-33(29(18)21(40)10-14)36(45)30-20(39)5-7-24(32(30)35(31)44)49-27-12-23(42)37(17(4)48-27)51-28-13-25(34(43)16(3)47-28)50-26-8-6-19(38)15(2)46-26/h5,7,9-10,15-17,19,22-23,25-28,34,37-43H,6,8,11-13H2,1-4H3/t15-,16+,17+,19-,22+,23+,25+,26-,27-,28-,34+,37+/m0/s1 C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@H]2O)Oc2ccc(O)c3C(=O)C4=C([C@H](O)Cc5cc(C)cc(O)c45)C(=O)c23)O[C@H](C)[C@H]1O chebi:81891 RYRHTBKDZLGPGI-VATHHNCSSA-N MNXM12083 Landomycin H C25H24O8 0 452.4533 InChI=1S/C25H24O8/c1-10-6-12-8-15(27)21-22(19(12)14(26)7-10)24(30)13-4-3-5-17(20(13)25(21)31)33-18-9-16(28)23(29)11(2)32-18/h3-7,11,15-16,18,23,26-29H,8-9H2,1-2H3/t11-,15-,16-,18+,23-/m1/s1 C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12 chebi:81890 KQMFSFYTGVMRPL-PJLSVRSMSA-N MNXM12084 Landomycin J C43H54O17 0 842.8787 InChI=1S/C43H54O17/c1-16-10-21-12-24(46)36-38(34(21)23(45)11-16)42(52)35-22(44)6-7-28(37(35)41(36)51)58-32-14-26(48)43(20(5)56-32)60-33-15-29(40(50)19(4)55-33)59-30-9-8-27(17(2)53-30)57-31-13-25(47)39(49)18(3)54-31/h6-7,10-11,17-20,24-27,29-33,39-40,43-50H,8-9,12-15H2,1-5H3/t17-,18+,19+,20+,24+,25+,26+,27-,29+,30-,31-,32-,33-,39+,40+,43+/m0/s1 C[C@@H]1O[C@H](CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1)O[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@H]2O)Oc2ccc(O)c3C(=O)C4=C([C@H](O)Cc5cc(C)cc(O)c45)C(=O)c23)O[C@H](C)[C@H]1O chebi:81985 JWAZCKHSPQPXAH-PUUBMBOKSA-N MNXM12085 lanosterol ester, yeast-specific C1697H2999O101 0 NA seed:cpd16885 MNXM12088 Large-branched-glucans NA seed:cpd27398 MNXM12089 Large-peptides NA seed:cpd27399 MNXM12090 L-Lathyrine C7H10N4O2 0 182.1799 InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/t5-/m0/s1 Nc1nccc(C[C@H]([NH3+])C([O-])=O)n1 chebi:6259 LIRGSTWGMWYHBN-YFKPBYRVSA-N MNXM12094 Leader-Sequences NA seed:cpd27400 MNXM12095 N,N-diacetyllegionaminate C13H21N2O8 -1 333.315 InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-1/t5-,8+,9-,10-,11+,13+/m1/s1 [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](NC(C)=O)[C@@H](C)O chebi:68669 ZJOSXOOPEBJBMC-DAJNMGJPSA-M MNXM12097 2-Amino-4-methylpentanoic acid C6H13NO2 0 131.1729 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CC(C)CC([NH3+])C([O-])=O lipidmaps:LMFA01100048 ROHFNLRQFUQHCH-UHFFFAOYSA-N MNXM12098 Lev-EIIA NA seed:cpd16185 MNXM12099 Lev-EIIA-phosphate NA seed:cpd16186 MNXM12100 levacetylmethadol C23H32NO2 1 354.5051 InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/p+1/t18-,22-/m0/s1 CC[C@H](OC(C)=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1 chebi:6441 XBMIVRRWGCYBTQ-AVRDEDQJSA-O MNXM12101 Levanbiose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-5-7(16)10(19)12(4-15,23-5)21-2-6-8(17)9(18)11(20,3-14)22-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1 OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O chebi:6435 FEXBYMWJVRXRSN-TWOHWVPZSA-N MNXM12103 levopiramadiene-diol C20H32O2 0 304.4669 InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-18,21-22H,5,7-11H2,1-4H3/t16-,17?,19+,20+/m0/s1 [H][C@]12CC=C(C=C1CCC1([H])[C@@](C)(CCC[C@]21C)C(O)O)C(C)C seed:cpd25389 MXMMKTLARUKBFV-RMGPQRKISA-N MNXM12104 Lic-EIIA NA seed:cpd16188 MNXM12105 Lic-EIIA-phosphate NA seed:cpd16189 MNXM12106 Lic-EIIBC NA seed:cpd16190 MNXM12107 Lic-EIIBC-phosphate NA seed:cpd16191 MNXM12108 lichenan 6-phoshate NA seed:cpd16192 MNXM12110 L-Arg, L-Lys, L-Orn NA NA NA reactome:375765 NA MNXM12111 Lignoceroyl-ACPs NA seed:cpd27404 MNXM12113 LIMULUS-CLOTTING-FACTOR-B NA seed:cpd27385 MNXM12115 linatine C10H16N3O5 -1 258.2517 InChI=1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/p-1/t6-,7+/m0/s1 [NH3+][C@@H](CCC(=O)NN1CCC[C@@H]1C([O-])=O)C([O-])=O chebi:28004 KWWHDNLMGLRNRN-NKWVEPMBSA-M MNXM12116 LIP NA seed:cpd16229 MNXM12117 lipid chebi:18059 MNXM12118 Lipid composition of B. subtilis NA seed:cpd15800 MNXM12120 lipid IIA C73H137N3O26P2 -2 1534.822 InChI=1S/C73H139N3O26P2/c1-5-9-13-17-21-25-29-33-37-41-52(78)45-59(82)75-63-69(98-61(84)47-54(80)43-39-35-31-27-23-19-15-11-7-3)66(87)58(97-72(63)101-104(92,93)102-73-67(88)65(86)56(74)50-94-73)51-95-71-64(76-60(83)46-53(79)42-38-34-30-26-22-18-14-10-6-2)70(68(57(49-77)96-71)100-103(89,90)91)99-62(85)48-55(81)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-73,77-81,86-88H,5-51,74H2,1-4H3,(H,75,82)(H,76,83)(H,92,93)(H2,89,90,91)/p-2/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1 CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC chebi:86226 TYGQMXOPLFWYPM-ISFHUDAKSA-L MNXM12121 lipidA-HP NA seed:cpd16109 MNXM12123 lipidX-HP NA seed:cpd16102 MNXM12125 Lipophosphonoglycan NA seed:cpd12748 MNXM12128 Lipoteichoic acid content NA seed:cpd15670 MNXM12129 lipoxin A4 C20H31O5 -1 351.4577 InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1 CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O chebi:67026 IXAQOQZEOGMIQS-SSQFXEBMSA-M MNXM12130 lipoxin B4 C20H31O5 -1 351.4577 InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1 CCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC([O-])=O chebi:67031 UXVRTOKOJOMENI-WLPVFMORSA-M MNXM12132 Lochnerinine C22H27N2O4 1 383.4602 InChI=1S/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3/p+1/t16?,18?,20-,21+,22-/m0/s1 [H][C@@]12[NH+]3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C1OC1C3)C(=O)OC chebi:6511 YKTXUUJZENEUGL-MKHRZCKRSA-O MNXM12133 a long-chain acid anion chebi:29122 MNXM12136 Long-Chain-Trans-23-Dehydroacyl-CoA NA seed:cpd29331 MNXM12137 Lotaustralin C11H19NO6 0 261.2717 InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1 CC[C@@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N chebi:6542 WEWBWVMTOYUPHH-QHAQEBJBSA-N MNXM12139 lps (S. oneidensis MR-1) C135H241N4O63P4 3049 NA seed:cpd17025 MNXM12140 Leu-Thr-Ala C13H25N3O5 0 303.3547 InChI=1S/C13H25N3O5/c1-6(2)5-9(14)11(18)16-10(8(4)17)12(19)15-7(3)13(20)21/h6-10,17H,5,14H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t7-,8+,9-,10-/m0/s1 CC(C)C[C@H]([NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C([O-])=O chebi:73572 ZJZNLRVCZWUONM-JXUBOQSCSA-N MNXM12142 lupinine C10H20NO 1 170.2714 InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/p+1/t9-,10+/m0/s1 [H][C@]12CCCC[NH+]1CCC[C@H]2CO chebi:28012 HDVAWXXJVMJBAR-VHSXEESVSA-O MNXM12147 LYSO-ORNITHINE-LIPIDS NA seed:cpd27389 MNXM12149 monoacylglycero-3-phosphocholine chebi:60479 MNXM12150 lysophosphatidylglycerol C6H12O8PR2 -1 [H][C@@](CO*)(COP([O-])(=O)OCC(O)CO)O* chebi:90454 MNXM12151 lysophosphatidylglycerol 1-phosphate NA seed:cpd16220 MNXM12152 LysW-gamma-L-alpha-aminoadipate C11H17N2O7R NA seed:cpd21126 MNXM12153 LysW-gamma-L-alpha-aminoadipate 6-semialdehyde C11H17N2O6R NA seed:cpd21128 MNXM12154 LysW-gamma-L-alpha-aminoadipyl 6-phosphate C11H18N2O10PR NA seed:cpd21127 MNXM12155 LysW-gamma-L-lysine C11H20N3O5R NA seed:cpd21129 MNXM12156 M_2_Keto_isovalerate C5H7O3 -1 115 NA seed:cpd16265 MNXM12157 M_2Methyl_but_2_enoyl_CoA C26H39N7O17P3S -3 846 NA seed:cpd16262 MNXM12158 M_3_Hydroxy_isobutyrate C4H7O3 -1 103 NA seed:cpd16269 MNXM12159 M_3_Hydroxy_isobutyryl_CoA C25H39N7O18P3S -3 850 NA seed:cpd16268 MNXM12160 M_3_Hydroxybutyryl_CoA C25H39N7O18P3S -3 850 NA seed:cpd16259 MNXM12161 M_Butyrate_Coa C25H39N7O17P3S -3 834 NA seed:cpd16257 MNXM12162 M_Crotonyl_Coa C25H37N7O17P3S -3 832 NA seed:cpd16258 MNXM12163 M_Isobutyryl_CoA C25H39N7O17P3S -3 834 NA seed:cpd16266 MNXM12164 M_Methylacrylyl_CoA C25H37N7O17P3S -3 832 NA seed:cpd16267 MNXM12165 M_PPM_keto_mycolate__1_cyclopropanated_rings C97H188O16P2 -3 1670 NA seed:cpd16250 MNXM12166 M_PPM_keto_mycolate__2_cyclopropanated_rings C97H186O15P2 -3 1652 NA seed:cpd16251 MNXM12167 M_PPM_methoxy_mycolate__1_cyclopropanated_ring C95H184O16P2 -3 1642 NA seed:cpd16249 MNXM12168 M_PPM_methoxy_mycolate__2_cyclopropanated_rings C95H182O14P2 -2 1608 NA seed:cpd16248 MNXM12169 M_PPM_mycolate___2_cyclopropanated_rings C89H170O14P2 -2 1524 NA seed:cpd16247 MNXM12171 M_trehalose_keto_mycolate__1_cyclopropanated_rings C98H189O18P -3 1684 NA seed:cpd16255 MNXM12172 M_trehalose_keto_mycolate__2_cyclopropanated_rings C98H187O17P -3 1666 NA seed:cpd16256 MNXM12173 M_trehalose_keto_mycolate_phosphate_1_cyclopropanated_rings C98H189O18P -3 1684 NA seed:cpd16274 MNXM12174 M_trehalose_keto_mycolate_phosphate_2_cyclopropanated_rings C98H187O17P -3 1666 NA seed:cpd16275 MNXM12175 M_trehalose_methoxy_mycolate__1_cyclopropanated_ring C896H185O18P -3 11256 NA seed:cpd16254 MNXM12176 M_trehalose_methoxy_mycolate__2_cyclopropanated_rings C96H184O13 0 1544 NA seed:cpd16253 MNXM12177 M_trehalose_methoxy_mycolate_phosphate_1_cyclopropanated_ring C896H185O18P -3 11256 NA seed:cpd16273 MNXM12178 M_trehalose_methoxy_mycolate_phosphate_2_cyclopropanated_rings C96H184O16P -1 1623 NA seed:cpd16272 MNXM12179 M_trehalose_mycolate_phosphate_2_cyclopropanated_rings C90H172O16P -1 1539 NA seed:cpd16271 MNXM12182 malonylglycitin C25H23O13 -1 531.4429 InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-1/t18-,22-,23+,24-,25-/m1/s1 COc1cc2c(cc1O[C@@H]1O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1ccc(O)cc1)c2=O chebi:80374 OWMHCYFEIJPHFB-GOZZSVHWSA-M MNXM12183 maltodextrin(m) NA seed:cpd16139 MNXM12187 maltooligosyltrehalose C42H72O36 0 1152 NA seed:cpd15993 MNXM12188 (S)-malyl alpha-D-glucosaminide C10H16NO9 -1 294.2359 InChI=1S/C10H17NO9/c11-6-8(16)7(15)4(2-12)20-10(6)19-3(9(17)18)1-5(13)14/h3-4,6-8,10,12,15-16H,1-2,11H2,(H,13,14)(H,17,18)/p-1/t3-,4+,6+,7+,8+,10-/m0/s1 [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O chebi:64871 DFSUVSNIIHLGAX-NKQVSKEESA-M MNXM12189 (S)-malyl N-acetyl-alpha-D-glucosaminide C12H17NO10 -2 335.2652 InChI=1S/C12H19NO10/c1-4(15)13-8-10(19)9(18)6(3-14)23-12(8)22-5(11(20)21)2-7(16)17/h5-6,8-10,12,14,18-19H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/p-2/t5-,6+,8+,9+,10+,12-/m0/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O chebi:64870 COBMRTSHZAUOCY-BVKYVCSXSA-L MNXM12190 Man(2NAc3N)(3,-CH3C=NH)A-(beta1,4)-Man(2NAc3NAc)A-(beta1,3)-Fuc2NAc-PP-Undecaprenyl C81H137O28N5P4 0 NA seed:cpd17100 MNXM12191 Man(2NAc3NAc)A-(beta1,3)-Fuc2NAc-PP-Undecaprenyl C71H119O19N3P3 0 NA seed:cpd17099 MNXM12192 Man-EIIA NA seed:cpd16194 MNXM12193 Man-EIIA-phosphate NA seed:cpd16195 MNXM12194 Man-EIIBC NA seed:cpd16196 MNXM12195 Man-EIIBC-phosphate NA seed:cpd16197 MNXM12197 Manganese(IV) oxide MnO2 87 InChI=1S/Mn.O2 NA seed:cpd17028 NA MNXM12198 Mani-EIIA NA seed:cpd16198 MNXM12199 Mani-EIIA-phosphate NA seed:cpd16199 MNXM12200 Mani-EIIBC NA seed:cpd16200 MNXM12201 Mani-EIIBC-phosphate NA seed:cpd16201 MNXM12202 mannose-(inositol-P)2-ceramide, ceramide-1 (24C), yeast-specific C60H115NO24P2 -2 1295 NA seed:cpd15253 MNXM12203 mannose-(inositol-P)2-ceramide, ceramide-1 (26C), yeast-specific C62H119NO24P2 -2 1323 NA seed:cpd15254 MNXM12204 mannose-(inositol-P)2-ceramide, ceramide-2 (24C), yeast-specific C60H115NO25P2 -2 1311 NA seed:cpd15255 MNXM12205 mannose-(inositol-P)2-ceramide, ceramide-2 (26C), yeast-specific C62H119NO25P2 -2 1339 NA seed:cpd15256 MNXM12206 mannose-(inositol-P)2-ceramide, ceramide-3 (24C), yeast-specific C60H115NO26P2 -2 1327 NA seed:cpd15257 MNXM12207 mannose-(inositol-P)2-ceramide, ceramide-3 (26C), yeast-specific C62H119NO26P2 -2 1355 NA seed:cpd15258 MNXM12208 Mannose inositol phosphorylceramide ceramide 1 24C (yeast specific) C5400H10500N100O1600P100 -100 NA bigg:mipc124_SC NA MNXM12209 Mannose inositol phosphorylceramide ceramide 1 26C (yeast specific) C5600H10900N100O1600P100 -100 NA bigg:mipc126_SC NA MNXM12210 Mannose inositol phosphorylceramide ceramide 2 24C (yeast specific) C5400H10500N100O1700P100 -100 NA bigg:mipc224_SC NA MNXM12211 Mannose inositol phosphorylceramide ceramide 2 26C (yeast specific) C5600H10900N100O1700P100 -100 NA bigg:mipc226_SC NA MNXM12212 Mannose inositol phosphorylceramide ceramide 3 24C (yeast specific) C5400H10500N100O1800P100 -100 NA bigg:mipc324_SC NA MNXM12213 Mannose inositol phosphorylceramide ceramide 3 26C C5600H10900N100O1800P100 -100 NA bigg:mipc326_SC NA MNXM12214 mannose-inositol-P-D-ceramide 0 NA seed:cpd16819 MNXM12215 mannose-inositol-P-P-ceramide 0 NA seed:cpd16820 MNXM12216 mannosylinositol phosphorylceramide C16H27NO16PR2 -1 OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O chebi:25168 MNXM12219 mature-protein NA seed:cpd28518 MNXM12223 Medermycin C24H28NO8 1 458.4805 InChI=1S/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3/p+1/t9-,10-,13-,14-,15-,20-,24+/m1/s1 [H][C@@]12CC(=O)O[C@]1([H])C1=C([C@@H](C)O2)C(=O)c2c(O)c(ccc2C1=O)[C@@]1([H])C[C@H]([C@H](O)[C@@H](C)O1)[NH+](C)C chebi:31808 NYJGMJFBEVSQNN-CNRHASOASA-O MNXM12224 Medium-chain length Polyhydroxyalkanoate (Total) C36H64O8R4 0 NA seed:cpd16751 MNXM12225 Megalomicin B C46H84N2O16 2 921.1619 InChI=1S/C46H82N2O16/c1-17-32-46(12,56)39(53)24(4)35(50)22(2)20-45(11,64-33-19-31(48(15)16)36(51)27(7)58-33)40(63-43-37(52)30(47(13)14)18-23(3)57-43)25(5)38(26(6)42(54)61-32)62-34-21-44(10,55)41(28(8)59-34)60-29(9)49/h22-28,30-34,36-41,43,51-53,55-56H,17-21H2,1-16H3/p+2/t22-,23-,24+,25+,26-,27+,28+,30+,31-,32-,33+,34+,36+,37-,38+,39-,40-,41+,43+,44-,45-,46-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)[NH+](C)C chebi:29625 WJOASKOPJZDBAH-WKBCHECCSA-P MNXM12226 Megalomicin C1 C48H86N2O17 2 963.1985 InChI=1S/C48H84N2O17/c1-18-34-48(13,58)41(56)25(4)37(53)23(2)21-46(11,67-35-20-33(50(16)17)38(54)28(7)60-35)42(65-45-39(55)32(49(14)15)19-24(3)59-45)26(5)40(27(6)44(57)63-34)64-36-22-47(12,66-31(10)52)43(29(8)61-36)62-30(9)51/h23-29,32-36,38-43,45,54-56,58H,18-22H2,1-17H3/p+2/t23-,24-,25+,26+,27-,28+,29+,32+,33-,34-,35+,36+,38+,39-,40+,41-,42-,43+,45+,46-,47-,48-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)[NH+](C)C chebi:29626 NGOSGEYHKQYUTN-XIBKBKGSSA-P MNXM12227 Megalomicin C2 C49H88N2O17 2 977.2251 InChI=1S/C49H86N2O17/c1-18-34-49(13,59)42(57)26(5)38(54)24(3)22-47(11,68-36-21-33(51(16)17)39(55)29(8)61-36)43(66-46-40(56)32(50(14)15)20-25(4)60-46)27(6)41(28(7)45(58)63-34)65-37-23-48(12,67-31(10)52)44(30(9)62-37)64-35(53)19-2/h24-30,32-34,36-37,39-44,46,55-57,59H,18-23H2,1-17H3/p+2/t24-,25-,26+,27+,28-,29+,30+,32+,33-,34-,36+,37+,39+,40-,41+,42-,43-,44+,46+,47-,48-,49-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)[NH+](C)C chebi:29627 UAXBWJGWBJFVPK-ADJRBOKUSA-P MNXM12228 Melicopicine C18H19NO5 0 329.3472 InChI=1S/C18H19NO5/c1-19-11-9-7-6-8-10(11)14(20)12-13(19)16(22-3)18(24-5)17(23-4)15(12)21-2/h6-9H,1-5H3 COc1c(OC)c(OC)c2c(c1OC)n(C)c1ccccc1c2=O chebi:6734 URPVDDXMEZAEJY-UHFFFAOYSA-N MNXM12229 menaquinol-10 C61H90O2 0 855.3661 InChI=1S/C61H90O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,38,40,42-44,62-63H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-12H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,53-38+,54-40+,55-44+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O chebi:84544 WLKIROMWGYXJMA-UQUNHUMXSA-N MNXM12230 menaquinol-11 C66H98O2 0 923.4831 InChI=1S/C66H98O2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)48-49-62-61(13)65(67)63-46-14-15-47-64(63)66(62)68/h14-15,26,28,30,32,34,36,38,40,42,44,46-48,67-68H,16-25,27,29,31,33,35,37,39,41,43,45,49H2,1-13H3/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-48+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O chebi:84547 ZXHQKRGMWKZWGN-RYZSZPJESA-N MNXM12231 menaquinol-12 C71H106O2 0 991.6001 InChI=1S/C71H106O2/c1-54(2)28-17-29-55(3)30-18-31-56(4)32-19-33-57(5)34-20-35-58(6)36-21-37-59(7)38-22-39-60(8)40-23-41-61(9)42-24-43-62(10)44-25-45-63(11)46-26-47-64(12)48-27-49-65(13)52-53-67-66(14)70(72)68-50-15-16-51-69(68)71(67)73/h15-16,28,30,32,34,36,38,40,42,44,46,48,50-52,72-73H,17-27,29,31,33,35,37,39,41,43,45,47,49,53H2,1-14H3/b55-30+,56-32+,57-34+,58-36+,59-38+,60-40+,61-42+,62-44+,63-46+,64-48+,65-52+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O chebi:84550 FWFJGQGPMZXTLM-WPPIEQSHSA-N MNXM12232 menaquinol-13 C76H114O2 0 1059.7172 InChI=1S/C76H114O2/c1-58(2)30-18-31-59(3)32-19-33-60(4)34-20-35-61(5)36-21-37-62(6)38-22-39-63(7)40-23-41-64(8)42-24-43-65(9)44-25-45-66(10)46-26-47-67(11)48-27-49-68(12)50-28-51-69(13)52-29-53-70(14)56-57-72-71(15)75(77)73-54-16-17-55-74(73)76(72)78/h16-17,30,32,34,36,38,40,42,44,46,48,50,52,54-56,77-78H,18-29,31,33,35,37,39,41,43,45,47,49,51,53,57H2,1-15H3/b59-32+,60-34+,61-36+,62-38+,63-40+,64-42+,65-44+,66-46+,67-48+,68-50+,69-52+,70-56+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O chebi:84552 ZLHYYDGAQJJTJL-HWRCDASFSA-N MNXM12233 menaquinol-7 C46H66O2 0 651.015 InChI=1S/C46H66O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32,47-48H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O chebi:64834 VFGNPJRRTKMYKN-LJWNYQGCSA-N MNXM12234 menaquinol-9 C56H82O2 0 787.2491 InChI=1S/C56H82O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40,57-58H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O chebi:84541 KNWZIPKBOGOFFC-UVZVDVBNSA-N MNXM12235 Menaquinone6 C41H56O2 0 580.8821 InChI=1S/C41H56O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+ [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)c2ccccc2C1=O)=C(\C)CCC=C(C)C seed:cpd15995 PFRQBZFETXBLTP-RCIYGOBDSA-N MNXM12236 menaquinone-7 C46H64O2 0 648.9992 InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O chebi:44245 RAKQPZMEYJZGPI-LJWNYQGCSA-N MNXM12237 3-methylfumaryl-CoA C26H35N7O19P3S -5 874.581 InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,36-37H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b13-8+/t14-,18-,19-,20+,24-/m1/s1 C\C(=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C([O-])=O chebi:75636 UQKJYLOHHMRSFE-CBBDEUQJSA-I MNXM12238 mescaline C11H18NO3 1 212.265 InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3/p+1 COc1cc(CC[NH3+])cc(OC)c1OC chebi:28346 RHCSKNNOAZULRK-UHFFFAOYSA-O MNXM12239 MET-enkephalin C27H35N5O7S 0 573.661 InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1 CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O chebi:6618 YFGBQHOOROIVKG-FKBYEOEOSA-N MNXM12240 Metarhodopsins-II NA seed:cpd27505 MNXM12245 5,10-methenyl-tetrahydrosarcinapterin C36H47N7O19P -3 912.7693 InChI=1S/C36H50N7O19P/c1-15-26-16(2)42(14-43(26)27-31(38-15)40-36(37)41-33(27)54)18-5-3-17(4-6-18)11-20(44)28(50)21(45)12-59-35-30(52)29(51)23(61-35)13-60-63(57,58)62-22(8-10-25(48)49)32(53)39-19(34(55)56)7-9-24(46)47/h3-6,14-16,19-23,26,28-30,35,44-45,50-52H,7-13H2,1-2H3,(H8-,37,38,39,40,41,46,47,48,49,53,54,55,56,57,58)/p-3/t15-,16?,19-,20-,21+,22-,23+,26+,28-,29+,30+,35-/m0/s1 [H][C@@]12C(C)N(C=[N+]1c1c(N[C@H]2C)nc(N)[nH]c1=O)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1 metacyc:CPD-11 QGOKDCXFEPTZCX-YDYIGBEGSA-K MNXM12246 methoxy-meroacyl-ACP-2 C70H135N2O9PRS -1 NA seed:cpd16965 MNXM12247 methoxy-meroacyl-AMP-2 C69H127N5O9P -1 1200 NA seed:cpd16966 MNXM12248 methoxyfuraneol (enol form) C7H10O3 0 142.1525 InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h8H,1-3H3 COc1c(C)oc(C)c1O seed:cpd22608 DFXVSSDSXIHULO-UHFFFAOYSA-N MNXM12249 methyl (indol-3-yl)acetate C11H11NO2 0 189.2105 InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 COC(=O)Cc1c[nH]c2ccccc12 chebi:72782 KTHADMDGDNYQRX-UHFFFAOYSA-N MNXM12250 methyl salicylate C8H8O3 0 152.1473 InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3 COC(=O)c1ccccc1O chebi:31832 OSWPMRLSEDHDFF-UHFFFAOYSA-N MNXM12251 methyl(phenyl)malonic acid C10H8O4 -2 192.1692 InChI=1S/C10H10O4/c1-10(8(11)12,9(13)14)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12)(H,13,14)/p-2 CC(C([O-])=O)(C([O-])=O)c1ccccc1 chebi:49099 XIWBCMGFBNMOMY-UHFFFAOYSA-L MNXM12252 Methyl-isoaconitate C7H5O6 -3 185 NA seed:cpd16959 MNXM12253 METHYL-MTAC NA seed:cpd27448 MNXM12254 Methylated-MtbC-Proteins NA seed:cpd27511 MNXM12255 Methylated-MtmC-Proteins NA seed:cpd27512 MNXM12256 Methylated-MtqC-Proteins NA seed:cpd27513 MNXM12257 Methylated-MttC-Proteins NA seed:cpd27515 MNXM12258 methyl(III)cobalamin C63H91CoN13O14P 0 1344.3823 InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C([C@]1([C@H](CCC(=O)N)C2=[N+]3C1=C(C1=[N+]4[C@](C)([C@@](CC(=O)N)([C@@H]1CCC(=O)N)C)[C@@]1([H])[C@H](CC(N)=O)[C@@]5(C6=C(C7=[N+](C(C(C)(C)[C@@H]7CCC(N)=O)=C2)[Co-3]34(C)([n+]2c3c(n(c2)[C@@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(O[C@H](C)CNC(CC5)=O)(=O)[O-])O)cc(C)c(c3)C)N16)C)C)C)C)C(N)=O chebi:28115 JEWJRMKHSMTXPP-WZHZPDAFSA-L MNXM12260 5,10-methylene-tetrahydrosarcinapterin C36H48N7O19P -4 913.7778 InChI=1S/C36H52N7O19P/c1-15-26-16(2)42(14-43(26)27-31(38-15)40-36(37)41-33(27)54)18-5-3-17(4-6-18)11-20(44)28(50)21(45)12-59-35-30(52)29(51)23(61-35)13-60-63(57,58)62-22(8-10-25(48)49)32(53)39-19(34(55)56)7-9-24(46)47/h3-6,15-16,19-23,26,28-30,35,44-45,50-52H,7-14H2,1-2H3,(H,39,53)(H,46,47)(H,48,49)(H,55,56)(H,57,58)(H4,37,38,40,41,54)/p-4/t15-,16?,19-,20-,21+,22-,23+,26+,28-,29+,30+,35-/m0/s1 [H][C@@]12C(C)N(CN1c1c(N[C@H]2C)nc(N)[nH]c1=O)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1 metacyc:CPD-10 AXTQDQLSPVRFFQ-YDYIGBEGSA-J MNXM12261 Methylesterified-homogalacturonan NA seed:cpd27519 MNXM12262 methylphoracetophenone C9H8O4 -2 180.1585 InChI=1S/C9H10O4/c1-4-6(11)3-7(12)8(5(2)10)9(4)13/h3-4,11,13H,1-2H3/p-2 CC1C([O-])=CC(=O)C(C(C)=O)=C1[O-] seed:cpd25772 XHTXXEBWFGEUAC-UHFFFAOYSA-L MNXM12263 methylsulfanol CH4OS 0 64.107 InChI=1S/CH4OS/c1-3-2/h2H,1H3 CSO chebi:48272 VLGWYKOEXANHJT-UHFFFAOYSA-N MNXM12264 3-(methylthio)acryloyl-CoA C25H36N7O17P3S2 -4 863.644 InChI=1S/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/b8-5+/t14-,18-,19-,20+,24-/m1/s1 CS\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:84994 ZGBNNHAIMKRDOC-CABWFRLRSA-J MNXM12266 (R)-3,5-bisphosphomevalonate C6H9O10P2 -5 303.0799 InChI=1S/C6H14O10P2/c1-6(4-5(7)8,16-18(12,13)14)2-3-15-17(9,10)11/h2-4H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)/p-5/t6-/m1/s1 C[C@@](CCOP([O-])([O-])=O)(CC([O-])=O)OP([O-])([O-])=O chebi:82774 DKXZSGIZFNWMLJ-ZCFIWIBFSA-I MNXM12267 2-(9Z-octadecenoyl)-glycerol C21H40O4 0 356.5399 InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO chebi:73990 UPWGQKDVAURUGE-KTKRTIGZSA-N MNXM12268 Miraxanthin-V C17H17N2O6 -1 345.3272 InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,19-21H,3,5,8H2,(H,22,23)(H,24,25)/p-1/b11-4-,18-6- Oc1ccc(CC\[NH+]=C/C=C2\CC(NC(=C2)C([O-])=O)C([O-])=O)cc1O chebi:6948 PDKFHZWVCCZUIF-YJHWCPSBSA-M MNXM12269 mithramycin C52H76O24 0 1085.1454 InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1 [H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O chebi:31856 CFCUWKMKBJTWLW-BKHRDMLASA-N MNXM12270 Mithramycin DK C52H74O24 0 1083.1296 InChI=1S/C52H74O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,20-24,27-28,30-37,41-45,49-51,54-61,64-65H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1 [H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)C(C)=O chebi:81906 GXBYLUZTDNFHPE-HBTOKZPTSA-N MNXM12273 MnO2 MnO2 0 86.9368 InChI=1S/Mn.2O O=[Mn]=O chebi:136511 NUJOXMJBOLGQSY-UHFFFAOYSA-N MNXM12277 N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,octacis-decaprenol C58H95NO12P2 -2 1060.323 InChI=1S/C58H97NO12P2/c1-43(2)22-13-23-44(3)24-14-25-45(4)26-15-27-46(5)28-16-29-47(6)30-17-31-48(7)32-18-33-49(8)34-19-35-50(9)36-20-37-51(10)38-21-39-52(11)40-41-68-72(64,65)71-73(66,67)70-58-55(59-53(12)61)57(63)56(62)54(42-60)69-58/h22,24,26,28,30,32,34,36,38,40,54-58,60,62-63H,13-21,23,25,27,29,31,33,35,37,39,41-42H2,1-12H3,(H,59,61)(H,64,65)(H,66,67)/p-2/b44-24+,45-26-,46-28-,47-30-,48-32-,49-34-,50-36-,51-38-,52-40-/t54-,55-,56-,57-,58-/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O chebi:65080 QZCSSLRFYDKWIR-BYWHINGUSA-L MNXM12278 Monoamide of dicarboxylate C2H3NO3(CH2)n kegg:C04131 MNXM12280 monodechloroaminopyrrolnitrin C10H9ClN2 0 192.645 InChI=1S/C10H9ClN2/c11-9-3-1-2-8(10(9)12)7-4-5-13-6-7/h1-6,13H,12H2 Nc1c(Cl)cccc1-c1cc[nH]c1 chebi:85785 VLWKKIHFPGKVHZ-UHFFFAOYSA-N MNXM12281 MONOMER-12965 NA seed:cpd27468 MNXM12282 MONOMER-12966 NA seed:cpd27469 MNXM12283 MONOMER-12967 NA seed:cpd27470 MNXM12284 MONOMER-12968 NA seed:cpd27471 MNXM12285 N-methylproline zwitterion C6H11NO2 0 129.157 InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 C[NH+]1CCC[C@H]1C([O-])=O chebi:133743 CWLQUGTUXBXTLF-YFKPBYRVSA-N MNXM12287 monoterpenols chebi:25411 MNXM12289 MPT-Synthases NA seed:cpd27484 MNXM12290 mRNAs-with-5-monophosphate NA seed:cpd28517 MNXM12291 mRNAs-With-PolyA-Tails NA seed:cpd28515 MNXM12292 MTAC NA seed:cpd27485 MNXM12293 MtqC-Proteins NA seed:cpd27538 MNXM12296 mucopolysaccharide chebi:37395 MNXM12298 mycobacterial arabinogalactan containing extended alpha(1->3) arabinofuran linkages C519H845NO386P2 0 13336.9852 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metacyc:CPD-12051 ZOEMXARPESUHHV-YZYFTJMBSA-K MNXM12301 mycobacterial arabinogalactan primed with arabinofuran C259H426NO178P2 -3 6464.0028 InChI=1S/C259H429NO178P2/c1-14-77(2)24-15-25-78(3)26-16-27-79(4)28-17-29-80(5)30-18-31-81(6)32-19-33-82(7)34-20-35-83(8)36-21-37-84(9)38-22-39-85(10)40-23-41-86(11)62-381-439(363,364)438-440(365,366)437-225-123(260-88(13)281)127(297)206(104(46-265)386-225)432-240-176(346)128(298)193(87(12)382-240)405-259-192(362)155(325)221(433-259)119(61-280)398-255-188(358)140(310)205(417-255)100(293)73-377-236-172(342)151(321)217(428-236)116(58-277)399-256-189(359)156(326)222(434-256)121(403-242-160(330)125(295)102(44-263)384-242)75-379-238-174(344)153(323)219(430-238)118(60-279)401-258-191(361)158(328)224(436-258)122(404-243-161(331)126(296)103(45-264)385-243)76-380-239-175(345)154(324)220(431-239)117(59-278)400-257-190(360)157(327)223(435-257)120(402-241-159(329)124(294)101(43-262)383-241)74-378-237-173(343)152(322)218(429-237)115(57-276)397-254-187(357)139(309)204(416-254)99(292)72-376-235-171(341)150(320)216(427-235)114(56-275)396-253-186(356)138(308)203(415-253)98(291)71-375-234-170(340)149(319)215(426-234)113(55-274)395-252-185(355)137(307)202(414-252)97(290)70-374-233-169(339)148(318)214(425-233)112(54-273)394-251-184(354)136(306)201(413-251)96(289)69-373-232-168(338)147(317)213(424-232)111(53-272)393-250-183(353)135(305)200(412-250)95(288)68-372-231-167(337)146(316)212(423-231)110(52-271)392-249-182(352)134(304)199(411-249)94(287)67-371-230-166(336)145(315)211(422-230)109(51-270)391-248-181(351)133(303)198(410-248)93(286)66-370-229-165(335)144(314)210(421-229)108(50-269)390-247-180(350)132(302)197(409-247)92(285)65-369-228-164(334)143(313)209(420-228)107(49-268)389-246-179(349)131(301)196(408-246)91(284)64-368-227-163(333)142(312)208(419-227)106(48-267)388-245-178(348)130(300)195(407-245)90(283)63-367-226-162(332)141(311)207(418-226)105(47-266)387-244-177(347)129(299)194(406-244)89(282)42-261/h14,25,27,29,31,33,35,37,39,41,87,89-185,187-252,254-259,261-280,282-362H,15-24,26,28,30,32,34,36,38,40,42-76H2,1-13H3,(H,260,281)(H,363,364)(H,365,366)/p-3/b77-14-,78-25-,79-27-,80-29-,81-31-,82-33-,83-35-,84-37-,85-39+,86-41+/t87-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128-,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159-,160-,161-,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182+,183+,184+,185+,187+,188+,189+,190+,191+,192+,193-,194?,195?,196?,197?,198?,199?,200?,201?,202?,203?,204?,205?,206+,207?,208?,209?,210?,211?,212?,213?,214?,215?,216?,217?,218?,219?,220?,221?,222?,223?,224?,225-,226+,227+,228+,229+,230+,231+,232+,233+,234+,235+,236+,237+,238+,239+,240-,241?,242?,243?,244+,245+,246+,247+,248+,249+,250+,251+,252+,254+,255+,256+,257+,258+,259+/m0/s1 C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC([C@@H](CO)O[C@@H]4OC([C@H](O)CO[C@@H]5OC([C@@H](CO)O[C@@H]6OC([C@@H](CO[C@@H]7OC([C@@H](CO)O[C@@H]8OC([C@@H](CO[C@@H]9OC([C@@H](CO)O[C@@H]%10OC([C@@H](CO[C@@H]%11OC([C@@H](CO)O[C@@H]%12OC([C@H](O)CO[C@@H]%13OC([C@@H](CO)OC%14=C([O-])[C@@H](O)C(O%14)[C@H](O)CO[C@@H]%14OC([C@@H](CO)O[C@@H]%15OC([C@H](O)CO[C@@H]%16OC([C@@H](CO)O[C@@H]%17OC([C@H](O)CO[C@@H]%18OC([C@@H](CO)O[C@@H]%19OC([C@H](O)CO[C@@H]%20OC([C@@H](CO)O[C@@H]%21OC([C@H](O)CO[C@@H]%22OC([C@@H](CO)O[C@@H]%23OC([C@H](O)CO[C@@H]%24OC([C@@H](CO)O[C@@H]%25OC([C@H](O)CO[C@@H]%26OC([C@@H](CO)O[C@@H]%27OC([C@H](O)CO[C@@H]%28OC([C@@H](CO)O[C@@H]%29OC([C@H](O)CO[C@@H]%30OC([C@@H](CO)O[C@@H]%31OC([C@H](O)CO)[C@H](O)[C@H]%31O)[C@H](O)[C@H]%30O)[C@H](O)[C@H]%29O)[C@H](O)[C@H]%28O)[C@H](O)[C@H]%27O)[C@H](O)[C@H]%26O)[C@H](O)[C@H]%25O)[C@H](O)[C@H]%24O)[C@H](O)[C@H]%23O)[C@H](O)[C@H]%22O)[C@H](O)[C@H]%21O)[C@H](O)[C@H]%20O)[C@H](O)[C@H]%19O)[C@H](O)[C@H]%18O)[C@H](O)[C@H]%17O)[C@H](O)[C@H]%16O)[C@H](O)[C@H]%15O)[C@H](O)[C@H]%14O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)OC%11O[C@H](CO)[C@@H](O)[C@@H]%11O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)OC9O[C@H](CO)[C@@H](O)[C@@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)OC7O[C@H](CO)[C@@H](O)[C@@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O metacyc:CPD-12060 CORNZXNIJCUBPK-UAPMYHOKSA-K MNXM12303 Mycoredoxins NA seed:cpd27542 MNXM12305 mycothiol (oxidized - dimer) C34H58N4O24S 0 938 NA seed:cpd15999 MNXM12306 mycothiol-bimane conjugate C27H40N4O14S 0 676.69 InChI=1S/C27H40N4O14S/c1-8-10(3)30-13(9(2)26(43)31(30)25(8)42)7-46-6-12(28-11(4)33)24(41)29-15-17(35)16(34)14(5-32)44-27(15)45-23-21(39)19(37)18(36)20(38)22(23)40/h12,14-23,27,32,34-40H,5-7H2,1-4H3,(H,28,33)(H,29,41)/t12-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,27+/m0/s1 CC(=O)N[C@@H](CSCc1c(C)c(=O)n2n1c(C)c(C)c2=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O metacyc:CPD1G-130 DUKFQTJTBSIGQL-JHRDNDSMSA-N MNXM12307 Mycothiol-mycoredoxin-mixed-disulfides NA seed:cpd27543 MNXM12311 myoglobin chebi:7044 MNXM12313 myristic NA seed:cpd16233 MNXM12317 myrtenic acid C10H13O2 -1 165.2096 InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)/p-1 CC1(C)C2CC1C(=CC2)C([O-])=O chebi:25459 XPHVDOXZJRTIMV-UHFFFAOYSA-M MNXM12319 N'-hydroxymethyl-norcotinine C10H12N2O2 0 192.2145 InChI=1S/C10H12N2O2/c13-7-12-9(3-4-10(12)14)8-2-1-5-11-6-8/h1-2,5-6,9,13H,3-4,7H2/t9-/m0/s1 [H][C@]1(CCC(=O)N1CO)c1cccnc1 seed:cpd24400 GQUFOBHEPVFQMD-VIFPVBQESA-N MNXM12320 N(1),N(5)-dihydroxyferuloyl-N(10)-sinapoyl spermidine C38H45N3O12 0 735.7768 InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-34(45)40-15-7-17-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)16-6-5-14-39-33(44)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)/b11-8+,12-9+,13-10+ COc1cc(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)C(=O)\C=C\c2cc(O)c(O)c(OC)c2)cc(O)c1O chebi:61516 BIYOYDFZENIVGB-FOXWYSRTSA-N MNXM12321 N(1)-aminopropylagmatine C8H24N5 3 190.308 InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)/p+3 NC(=[NH2+])NCCCC[NH2+]CCC[NH3+] chebi:64335 XYCUJKFFVBCJEF-UHFFFAOYSA-Q MNXM12322 N(5)-acetyl-L-ornithine C7H14N2O3 0 174.1977 InChI=1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 CC(=O)NCCC[C@H]([NH3+])C([O-])=O chebi:44673 SRXKAYJJGAAOBP-LURJTMIESA-N MNXM12324 Chito2pdol U C1185H1940N20O170P20 NA bigg:chito2pdol_U NA MNXM12325 N,N'-Diacetylhydrazine C4H8N2O2 0 116.1185 InChI=1S/C4H8N2O2/c1-3(7)5-6-4(2)8/h1-2H3,(H,5,7)(H,6,8) CC(=O)NNC(C)=O chebi:80616 ZLHNYIHIHQEHJQ-UHFFFAOYSA-N MNXM12327 N,N'-dimethylurea C3H8N2O 0 88.1084 InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6) CNC(=O)NC chebi:80472 MGJKQDOBUOMPEZ-UHFFFAOYSA-N MNXM12328 N,N-bisformyl-dityrosine C20H22N2O8 -2 NA seed:cpd16877 MNXM12329 N,N-Didesmethyltamoxifen C24H26NO 1 344.4688 InChI=1S/C24H25NO/c1-2-23(19-9-5-3-6-10-19)24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)26-18-17-25/h3-16H,2,17-18,25H2,1H3/p+1/b24-23- CC\C(=C(/c1ccccc1)c1ccc(OCC[NH3+])cc1)c1ccccc1 chebi:80556 MCJKBWHDNUSJLW-VHXPQNKSSA-O MNXM12330 N,N-Diethylglycine C6H13NO2 0 131.1729 InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9) CC[NH+](CC)CC([O-])=O chebi:80633 SGXDXUYKISDCAZ-UHFFFAOYSA-N MNXM12331 N,N-dimethyl-beta-alanine C5H11NO2 0 117.1463 InChI=1S/C5H11NO2/c1-6(2)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8) C[NH+](C)CCC([O-])=O seed:cpd24615 JMOXSQYGVIXBBZ-UHFFFAOYSA-N MNXM12332 N-dimethylethanolamine C4H12NO 1 90.1436 InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3/p+1 C[NH+](C)CCO seed:cpd24582 UEEJHVSXFDXPFK-UHFFFAOYSA-O MNXM12333 N-(3-oxododecanoyl)-L-homoserine lactone C16H27NO4 0 297.3899 InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1 CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O chebi:44534 PHSRRHGYXQCRPU-AWEZNQCLSA-N MNXM12334 N-(3-oxododecanoyl)-L-homoserine C16H28NO5 -1 314.3978 InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)17-14(10-11-18)16(21)22/h14,18H,2-12H2,1H3,(H,17,20)(H,21,22)/p-1/t14-/m0/s1 [H][C@@](CCO)([NH+]=C([O-])CC(=O)CCCCCCCCC)C([O-])=O seed:cpd22826 WOIAAVJAGKBTTQ-AWEZNQCLSA-M MNXM12335 N-(3-oxohexanoyl)-L-homoserine C10H16NO5 -1 230.2383 InChI=1S/C10H17NO5/c1-2-3-7(13)6-9(14)11-8(4-5-12)10(15)16/h8,12H,2-6H2,1H3,(H,11,14)(H,15,16)/p-1/t8-/m0/s1 [H][C@@](CCO)([NH+]=C([O-])CC(=O)CCC)C([O-])=O seed:cpd22827 IOLRRXBVOVVELV-QMMMGPOBSA-M MNXM12336 N-(3-oxooctanoyl)-L-homoserine C12H20NO5 -1 258.2914 InChI=1S/C12H21NO5/c1-2-3-4-5-9(15)8-11(16)13-10(6-7-14)12(17)18/h10,14H,2-8H2,1H3,(H,13,16)(H,17,18)/p-1/t10-/m0/s1 [H][C@@](CCO)([NH+]=C([O-])CC(=O)CCCCC)C([O-])=O seed:cpd22824 VUBQCPVNCMCCJD-JTQLQIEISA-M MNXM12337 N-(octanoyl)-L-homoserine C12H22NO4 -1 244.3079 InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-11(15)13-10(8-9-14)12(16)17/h10,14H,2-9H2,1H3,(H,13,15)(H,16,17)/p-1/t10-/m0/s1 CCCCCCCC(=O)N[C@@H](CCO)C([O-])=O chebi:74404 DFDLFCATYPBJHB-JTQLQIEISA-M MNXM12338 N-3,5-dichloro-4-hydroxyphenyl-1,4-benzoquinone imine C12H6Cl2NO2 -1 267.088 InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H/p-1 [O-]c1c(Cl)cc(cc1Cl)N=C1C=CC(=O)C=C1 chebi:27451 FBWADIKARMIWNM-UHFFFAOYSA-M MNXM12339 N-4-hydroxyphenylacetylglutamic acid C13H13NO6 -2 279.2465 InChI=1S/C13H15NO6/c15-9-3-1-8(2-4-9)7-11(16)14-10(13(19)20)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)/p-2 Oc1ccc(CC(=O)NC(CCC([O-])=O)C([O-])=O)cc1 chebi:28036 CYRKYXZJUIBBJX-UHFFFAOYSA-L MNXM12340 an N-acetoxyarylamine C2H4NO2R 0 CC(=O)ON[*] chebi:21494 MNXM12341 N-acetyl-alpha-D-galactosamine C8H15NO6 0 221.2078 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O chebi:40356 OVRNDRQMDRJTHS-CBQIKETKSA-N MNXM12342 N-Acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminylproteoglycan C22H34N2O17R -1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[*])O[C@@H]2CO)O[C@@H]1C([O-])=O chebi:79980 MNXM12343 N-Acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosylproteoglycan C14H21NO12R -1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]1C([O-])=O chebi:79981 MNXM12344 N-Acetyl-beta-D-galactosaminyl-(1->4)-beta-D-glucuronosylproteoglycan C14H21NO12R -1 CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]1C([O-])=O chebi:79983 MNXM12348 N-acetyl-D-galactosaminoglycan chebi:16186 MNXM12351 N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine C37H59N7O21 -2 937.8998 InChI=1S/C37H61N7O21/c1-13(30(52)44-20(35(59)60)9-10-23(49)43-19(8-6-7-18(38)34(57)58)32(54)40-14(2)33(55)56)39-31(53)15(3)62-29-25(42-17(5)48)36(61)63-22(12-46)28(29)65-37-24(41-16(4)47)27(51)26(50)21(11-45)64-37/h13-15,18-22,24-29,36-37,45-46,50-51,61H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,55,56)(H,57,58)(H,59,60)/p-2/t13-,14+,15+,18?,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36?,37-/m0/s1 C[C@@H](NC(=O)[C@H](CCCC([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O chebi:90762 BLHSZJFFDPSTHR-AFKGLOGUSA-L MNXM12353 Naglc2p U C1105H1810N10O120P20 NA bigg:naglc2p_U NA MNXM12354 N-Acetyl-D-muramoate C11H18NO8 -1 292 NA seed:cpd03485 MNXM12355 N-acetyl-L-2-amino-6-oxopimelase NA seed:cpd16133 MNXM12357 N-acetyl-N6,N6,O-tridemethylpuromycin C21H25N7O6 0 471.4665 InChI=1S/C21H25N7O6/c1-10(30)26-13(6-11-2-4-12(31)5-3-11)20(33)27-15-14(7-29)34-21(17(15)32)28-9-25-16-18(22)23-8-24-19(16)28/h2-5,8-9,13-15,17,21,29,31-32H,6-7H2,1H3,(H,26,30)(H,27,33)(H2,22,23,24)/t13?,14-,15?,17-,21?/m1/s1 [H]C(Cc1ccc(O)cc1)([NH+]=C(C)[O-])C([O-])=[NH+]C1([H])[C@@]([H])(CO)OC([H])(n2cnc3c(N)ncnc23)[C@]1([H])O seed:cpd22546 KMIFETQCXBGPDB-AYTAQOBQSA-N MNXM12358 N-acetyl-N6,O-didemethylpuromycin C22H27N7O6 0 485.4931 InChI=1S/C22H27N7O6/c1-11(31)27-14(7-12-3-5-13(32)6-4-12)21(34)28-16-15(8-30)35-22(18(16)33)29-10-26-17-19(23-2)24-9-25-20(17)29/h3-6,9-10,14-16,18,22,30,32-33H,7-8H2,1-2H3,(H,27,31)(H,28,34)(H,23,24,25)/t14?,15-,16?,18-,22?/m1/s1 [H]C(Cc1ccc(O)cc1)([NH+]=C(C)[O-])C([O-])=[NH+]C1([H])[C@@]([H])(CO)OC([H])(n2cnc3c(NC)ncnc23)[C@]1([H])O seed:cpd22547 SYBVJJYTHAJORG-VJYWYSEJSA-N MNXM12359 N-acetyl-L-aspartyl-L-glutamate C11H13N2O8 -3 301.2312 InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 CC(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O chebi:76931 OPVPGKGADVGKTG-BQBZGAKWSA-K MNXM12360 N-acetyl-beta-D-glucosamine(anhydrous)-N-acetylmuramate C19H29N2O12 -1 477.4403 InChI=1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/p-1/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1 [H][C@](C)(O[C@@]1([H])[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])[NH+]=C(C)[O-])[C@@]2([H])COC([H])(O2)[C@]1([H])[NH+]=C(C)[O-])C([O-])=O seed:cpd25965 MWWQKONGFKUAEK-NNRGKNABSA-M MNXM12362 N-acetyl-D-Man-beta-(1,4)- GlcA-beta-(1,2)-N-acetyl-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol C89H141O35P2 -3 1833 InChI=1S/C89H144O35P2/c1-15-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)48-113-125(107,108)124-126(109,110)123-88-77(103)73(99)79(65(47-91)115-88)118-87-78(104)80(70(96)64(46-90)114-87)119-89-82(72(98)69(95)67(117-89)50-112-63(14)93)121-86-76(102)74(100)81(83(122-86)84(105)106)120-85-75(101)71(97)68(94)66(116-85)49-111-62(13)92/h15,27,29,31,33,35,37,39,41,43,45,64-83,85-91,94-104H,16-26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,105,106)(H,107,108)(H,109,110)/p-3/b51-15-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41+,60-43+,61-45+/t64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75+,76-,77-,78-,79-,80+,81+,82+,83+,85+,86-,87+,88-,89-/m1/s1 [H]\C(C)=C(/C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]3([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(O)[C@]3([H])O[C@]3([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]4([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(O)[C@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O seed:cpd23576 WXHLSPDGJCEEES-FXCCJKEVSA-K MNXM12365 decaprenyl-pyrophosphoryl-(N-acetylglucosamine)-N-acetylmuramyl-(pentapeptide) C90H144N8O28P2 -4 1848.0929 InChI=1S/C90H148N8O28P2/c1-54(2)28-18-29-55(3)30-19-31-56(4)32-20-33-57(5)34-21-35-58(6)36-22-37-59(7)38-23-39-60(8)40-24-41-61(9)42-25-43-62(10)44-26-45-63(11)50-51-120-127(116,117)126-128(118,119)125-90-77(96-69(17)102)81(80(74(53-100)123-90)124-89-76(95-68(16)101)79(105)78(104)73(52-99)122-89)121-67(15)84(108)92-65(13)83(107)98-72(88(114)115)48-49-75(103)97-71(47-27-46-70(91)87(112)113)85(109)93-64(12)82(106)94-66(14)86(110)111/h28,30,32,34,36,38,40,42,44,50,64-67,70-74,76-81,89-90,99-100,104-105H,18-27,29,31,33,35,37,39,41,43,45-49,51-53,91H2,1-17H3,(H,92,108)(H,93,109)(H,94,106)(H,95,101)(H,96,102)(H,97,103)(H,98,107)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-4/b55-30+,56-32+,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-50-/t64-,65-,66+,67+,70+,71-,72+,73+,74+,76+,77+,78+,79+,80+,81+,89-,90+/m0/s1 C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O metacyc:CPD-11998 AQVONDPMIZLLED-GLYWMPJUSA-J MNXM12367 N-acetylhistamine C7H11N3O 0 153.1817 InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) CC(=O)NCCc1c[nH]cn1 chebi:28483 XJWPISBUKWZALE-UHFFFAOYSA-N MNXM12368 N-acetylmuramoyl-(N-acetyl-D-glucosamine)-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenol NA seed:cpd16219 MNXM12369 ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanine C91H148N7O25P2 -3 1802.1299 InChI=1S/C91H151N7O25P2/c1-58(2)30-20-31-59(3)32-21-33-60(4)34-22-35-61(5)36-23-37-62(6)38-24-39-63(7)40-25-41-64(8)42-26-43-65(9)44-27-45-66(10)46-28-47-67(11)48-29-49-68(12)53-55-117-124(113,114)123-125(115,116)122-91-80(96-73(17)102)84(83(77(57-100)120-91)121-90-79(95-72(16)101)82(105)81(104)76(56-99)119-90)118-71(15)86(107)93-69(13)85(106)98-75(89(111)112)51-52-78(103)97-74(50-18-19-54-92)87(108)94-70(14)88(109)110/h30,32,34,36,38,40,42,44,46,48,53,69-71,74-77,79-84,90-91,99-100,104-105H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-57,92H2,1-17H3,(H,93,107)(H,94,108)(H,95,101)(H,96,102)(H,97,103)(H,98,106)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/p-3/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-53-/t69-,70+,71+,74-,75+,76+,77+,79+,80+,81+,82+,83+,84+,90-,91+/m0/s1 C[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O metacyc:CPD-12304 WVVHHGITPQKEIJ-ZPGPXCSOSA-K MNXM12372 ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-isoglutaminyl-L-lysyl-D-alanine C91H150N8O24P2 -2 1802.1525 InChI=1S/C91H152N8O24P2/c1-58(2)30-20-31-59(3)32-21-33-60(4)34-22-35-61(5)36-23-37-62(6)38-24-39-63(7)40-25-41-64(8)42-26-43-65(9)44-27-45-66(10)46-28-47-67(11)48-29-49-68(12)53-55-117-124(113,114)123-125(115,116)122-91-80(97-73(17)103)84(83(77(57-101)120-91)121-90-79(96-72(16)102)82(106)81(105)76(56-100)119-90)118-71(15)87(109)94-69(13)86(108)99-74(85(93)107)51-52-78(104)98-75(50-18-19-54-92)88(110)95-70(14)89(111)112/h30,32,34,36,38,40,42,44,46,48,53,69-71,74-77,79-84,90-91,100-101,105-106H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-57,92H2,1-17H3,(H2,93,107)(H,94,109)(H,95,110)(H,96,102)(H,97,103)(H,98,104)(H,99,108)(H,111,112)(H,113,114)(H,115,116)/p-2/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-53-/t69-,70-,71+,74+,75+,76+,77+,79+,80+,81+,82+,83+,84+,90-,91+/m0/s1 C[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O metacyc:CPD-12305 JJUKOFTUAPCZJL-WWIQLCRWSA-L MNXM12373 ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-isoglutaminyl-N-(beta-D-asparaginyl)-L-lysyl-D-alanine C95H156N10O26P2 -2 1916.2552 InChI=1S/C95H158N10O26P2/c1-59(2)30-20-31-60(3)32-21-33-61(4)34-22-35-62(5)36-23-37-63(6)38-24-39-64(7)40-25-41-65(8)42-26-43-66(9)44-27-45-67(10)46-28-47-68(11)48-29-49-69(12)53-55-125-132(121,122)131-133(123,124)130-95-83(103-74(17)109)87(86(79(58-107)128-95)129-94-82(102-73(16)108)85(113)84(112)78(57-106)127-94)126-72(15)91(117)100-70(13)90(116)105-76(89(98)115)51-52-80(110)104-77(92(118)101-71(14)93(119)120)50-18-19-54-99-81(111)56-75(96)88(97)114/h30,32,34,36,38,40,42,44,46,48,53,70-72,75-79,82-87,94-95,106-107,112-113H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-58,96H2,1-17H3,(H2,97,114)(H2,98,115)(H,99,111)(H,100,117)(H,101,118)(H,102,108)(H,103,109)(H,104,110)(H,105,116)(H,119,120)(H,121,122)(H,123,124)/p-2/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-53-/t70-,71-,72+,75+,76+,77+,78+,79+,82+,83+,84+,85+,86+,87+,94-,95+/m0/s1 C[C@H](NC(=O)[C@@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O metacyc:CPD-12307 DBUGXOQEAQNJAT-VVIOUNLLSA-L MNXM12374 ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-isoglutaminyl-N-(beta-D-asparaginyl)-L-lysyl-D-alanyl-D-alanine C98H161N11O27P2 -2 1987.3331 InChI=1S/C98H163N11O27P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(107-76(18)113)89(88(81(59-111)133-98)134-97-84(106-75(17)112)87(117)86(116)80(58-110)132-97)131-74(16)94(122)103-72(14)93(121)109-78(91(101)119)52-53-82(114)108-79(51-19-20-55-102-83(115)57-77(99)90(100)118)95(123)104-71(13)92(120)105-73(15)96(124)125/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,110-111,116-117H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H2,100,118)(H2,101,119)(H,102,115)(H,103,122)(H,104,123)(H,105,120)(H,106,112)(H,107,113)(H,108,114)(H,109,121)(H,124,125)(H,126,127)(H,128,129)/p-2/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78-,79+,80-,81-,84-,85-,86-,87-,88-,89-,97+,98-/m1/s1 C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O metacyc:CPD-12295 XAUMPDVJCISGEL-SNILWHOYSA-L MNXM12375 ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-isoglutaminyl-N-(beta-D-asparatyl)-L-lysyl-D-alanine C95H154N9O27P2 -3 1916.2325 InChI=1S/C95H157N9O27P2/c1-59(2)30-20-31-60(3)32-21-33-61(4)34-22-35-62(5)36-23-37-63(6)38-24-39-64(7)40-25-41-65(8)42-26-43-66(9)44-27-45-67(10)46-28-47-68(11)48-29-49-69(12)53-55-125-132(121,122)131-133(123,124)130-95-83(102-74(17)108)87(86(79(58-106)128-95)129-94-82(101-73(16)107)85(112)84(111)78(57-105)127-94)126-72(15)90(115)99-70(13)89(114)104-76(88(97)113)51-52-80(109)103-77(91(116)100-71(14)92(117)118)50-18-19-54-98-81(110)56-75(96)93(119)120/h30,32,34,36,38,40,42,44,46,48,53,70-72,75-79,82-87,94-95,105-106,111-112H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-58,96H2,1-17H3,(H2,97,113)(H,98,110)(H,99,115)(H,100,116)(H,101,107)(H,102,108)(H,103,109)(H,104,114)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-3/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-53-/t70-,71-,72+,75+,76+,77+,78+,79+,82+,83+,84+,85+,86+,87+,94-,95+/m0/s1 C[C@H](NC(=O)[C@@H](CCCCNC(=O)C[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O metacyc:CPD-12306 LBVRUBUWHAWFSL-VVIOUNLLSA-K MNXM12376 ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-isoglutaminyl-N-(beta-D-asparatyl)-L-lysyl-D-alanyl-D-alanine C98H159N10O28P2 -3 1987.3104 InChI=1S/C98H162N10O28P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(106-76(18)112)89(88(81(59-110)133-98)134-97-84(105-75(17)111)87(116)86(115)80(58-109)132-97)131-74(16)93(120)102-72(14)92(119)108-78(90(100)117)52-53-82(113)107-79(51-19-20-55-101-83(114)57-77(99)96(124)125)94(121)103-71(13)91(118)104-73(15)95(122)123/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,109-110,115-116H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H2,100,117)(H,101,114)(H,102,120)(H,103,121)(H,104,118)(H,105,111)(H,106,112)(H,107,113)(H,108,119)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/p-3/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78-,79+,80-,81-,84-,85-,86-,87-,88-,89-,97+,98-/m1/s1 C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O metacyc:CPD-12302 LBWQSTBUXZWAPL-SNILWHOYSA-K MNXM12377 ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-isoglutaminyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine C97H160N10O26P2 -2 1944.3083 InChI=1S/C97H162N10O26P2/c1-60(2)32-22-33-61(3)34-23-35-62(4)36-24-37-63(5)38-25-39-64(6)40-26-41-65(7)42-27-43-66(8)44-28-45-67(9)46-29-47-68(10)48-30-49-69(11)50-31-51-70(12)55-57-127-134(123,124)133-135(125,126)132-97-84(105-77(19)111)88(87(81(59-109)130-97)131-96-83(104-76(18)110)86(114)85(113)80(58-108)129-96)128-75(17)93(119)101-73(15)92(118)107-78(89(99)115)53-54-82(112)106-79(52-20-21-56-100-90(116)71(13)98)94(120)102-72(14)91(117)103-74(16)95(121)122/h32,34,36,38,40,42,44,46,48,50,55,71-75,78-81,83-88,96-97,108-109,113-114H,20-31,33,35,37,39,41,43,45,47,49,51-54,56-59,98H2,1-19H3,(H2,99,115)(H,100,116)(H,101,119)(H,102,120)(H,103,117)(H,104,110)(H,105,111)(H,106,112)(H,107,118)(H,121,122)(H,123,124)(H,125,126)/p-2/b61-34+,62-36+,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-,70-55-/t71-,72+,73-,74+,75+,78+,79-,80+,81+,83+,84+,85+,86+,87+,88+,96-,97+/m0/s1 C[C@H]([NH3+])C(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O metacyc:CPD-12271 HHWVNMOOAGWUFD-CHLVRUOESA-L MNXM12378 N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl- D-alanyl-diphosphoundecaprenol C83H135N6O20P2 -3 1598.9374 InChI=1S/C83H138N6O20P2/c1-56(2)29-19-30-57(3)31-20-32-58(4)33-21-34-59(5)35-22-36-60(6)37-23-38-61(7)39-24-40-62(8)41-25-42-63(9)43-26-44-64(10)45-27-46-65(11)47-28-48-66(12)52-54-105-110(101,102)109-111(103,104)108-83-75(87-70(16)91)77(76(93)73(55-90)107-83)106-69(15)79(95)85-67(13)78(94)89-72(82(99)100)50-51-74(92)88-71(49-17-18-53-84)80(96)86-68(14)81(97)98/h29,31,33,35,37,39,41,43,45,47,52,67-69,71-73,75-77,83,90,93H,17-28,30,32,34,36,38,40,42,44,46,48-51,53-55,84H2,1-16H3,(H,85,95)(H,86,96)(H,87,91)(H,88,92)(H,89,94)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/p-3/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-52-/t67-,68+,69+,71-,72+,73+,75+,76+,77+,83+/m0/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@]([H])(C)C([O-])=[NH+][C@@]([H])(C)C([O-])=[NH+][C@]([H])(CCC([O-])=[NH+][C@@]([H])(CCCC[NH3+])C([O-])=[NH+][C@]([H])(C)C([O-])=O)C([O-])=O)[C@@]1([H])[NH+]=C(C)[O-])=C(\C)CCC=C(C)C seed:cpd23338 KCROFJGXXSCHGA-YGMFIXCYSA-K MNXM12379 decaprenyl-diphospho-N-acetylmuramoyl-pentapeptide C82H131N7O23P2 -4 1644.9004 InChI=1S/C82H135N7O23P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)49-50-108-113(104,105)112-114(106,107)111-82-72(87-66(16)91)74(73(93)70(51-90)110-82)109-65(15)77(96)84-63(13)76(95)89-69(81(102)103)47-48-71(92)88-68(46-26-45-67(83)80(100)101)78(97)85-62(12)75(94)86-64(14)79(98)99/h27,29,31,33,35,37,39,41,43,49,62-65,67-70,72-74,82,90,93H,17-26,28,30,32,34,36,38,40,42,44-48,50-51,83H2,1-16H3,(H,84,96)(H,85,97)(H,86,94)(H,87,91)(H,88,92)(H,89,95)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)/p-4/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-49-/t62-,63-,64+,65+,67+,68-,69+,70+,72+,73+,74+,82+/m0/s1 C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O metacyc:CPD-11997 VUFAGTBSJIOYBG-PJSBKUHQSA-J MNXM12384 N-benzyladenine C12H11N5 0 225.2492 InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) C(Nc1ncnc2[nH]cnc12)c1ccccc1 chebi:29022 NWBJYWHLCVSVIJ-UHFFFAOYSA-N MNXM12385 N-carbamoyl-D-amino acid C3H4N2O3R -1 NC(=O)N[C@H]([*])C([O-])=O chebi:85602 MNXM12386 N-carbamoyl-L-amino acid chebi:21686 MNXM12388 N-Demethyl-desepoxyansamitocin P-3 C31H41ClN2O8 0 605.119 InChI=1S/C31H41ClN2O8/c1-17(2)29(36)41-23-15-27(35)33-22-13-21(14-24(39-6)28(22)32)11-18(3)9-8-10-26(40-7)31(38)16-25(42-30(37)34-31)20(5)12-19(23)4/h8-10,12-14,17,20,23,25-26,38H,11,15-16H2,1-7H3,(H,33,35)(H,34,37)/b10-8+,18-9+,19-12+/t20-,23-,25-,26+,31-/m0/s1 [H]/C1=C([H])\[C@@]([H])(OC)[C@@]2(O)C[C@]([H])(OC([O-])=[NH+]2)[C@@]([H])(C)\C([H])=C(C)\[C@]([H])(CC([O-])=[NH+]c2cc(C\C(C)=C\1/[H])cc(OC)c2Cl)OC(=O)C(C)C seed:cpd21370 DLTOOYADBZDSAS-OBOKIMRTSA-N MNXM12389 N-Demethyl-desepoxymaytansinol C27H35ClN2O7 0 535.029 InChI=1S/C27H35ClN2O7/c1-15-7-6-8-23(36-5)27(34)14-22(37-26(33)30-27)17(3)10-16(2)20(31)13-24(32)29-19-11-18(9-15)12-21(35-4)25(19)28/h6-8,10-12,17,20,22-23,31,34H,9,13-14H2,1-5H3,(H,29,32)(H,30,33)/b8-6+,15-7+,16-10+/t17-,20-,22-,23+,27-/m0/s1 [H]/C1=C([H])\[C@@]([H])(OC)[C@@]2(O)C[C@]([H])(OC([O-])=[NH+]2)[C@@]([H])(C)\C([H])=C(C)\[C@@]([H])(O)CC([O-])=[NH+]c2cc(C\C(C)=C\1/[H])cc(OC)c2Cl seed:cpd21369 LWEZDLMHKGUTCV-BNPWFJPTSA-N MNXM12390 N-demethyllincomycin C17H33N2O6S 1 393.518 InChI=1S/C17H32N2O6S/c1-4-5-9-6-10(18-7-9)16(24)19-11(8(2)20)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17-18,20-23H,4-7H2,1-3H3,(H,19,24)/p+1/t8-,9-,10?,11-,12+,13-,14-,15-,17-/m1/s1 [H][C@](C)(O)[C@@]([H])([NH+]=C([O-])C1([H])C[C@@]([H])(CCC)C[NH2+]1)[C@@]1([H])O[C@]([H])(SC)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O seed:cpd24081 DKHKYHYYYGYWHY-WIWPPQIXSA-O MNXM12392 N-epsilon-acetyl-beta-lysine C8H16N2O3 0 188 NA seed:cpd15899 MNXM12395 N-hexanoyl-D,L-homoserine lactone C10H17NO3 0 199.2469 InChI=1S/C10H17NO3/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12) CCCCCC([O-])=[NH+]C1CCOC1=O seed:cpd25537 ZJFKKPDLNLCPNP-UHFFFAOYSA-N MNXM12396 an N-hydroxyarylamine H2NOR 0 ON[*] chebi:13792 MNXM12397 N-(5-aminopentyl)-N-hydroxyacetamide C7H17N2O2 1 161.2215 InChI=1S/C7H16N2O2/c1-7(10)9(11)6-4-2-3-5-8/h11H,2-6,8H2,1H3/p+1 CC(=O)N(O)CCCCC[NH3+] seed:cpd23160 ATUUAJPBSMFUFR-UHFFFAOYSA-O MNXM12398 N-hydroxyputrescine C4H13N2O 1 105.1583 InChI=1S/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2/p+1 [NH3+]CCCCNO chebi:50435 BKPWWGCYCSOYNQ-UHFFFAOYSA-O MNXM12399 (1H-indol-3-yl)-N-methylmethanamine C10H13N2 1 161.2231 InChI=1S/C10H12N2/c1-11-6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,11-12H,6H2,1H3/p+1 C[NH2+]Cc1c[nH]c2ccccc12 chebi:136515 BIFJNBXQXNWYOL-UHFFFAOYSA-O MNXM12400 an N-methyl-L-amino acid C3H6NO2R 0 C[NH2+][C@@H]([*])C([O-])=O chebi:86139 MNXM12401 N-methyl-terminal-XPK NA seed:cpd27616 MNXM12402 N-methyl-beta-alanine C4H9NO2 0 103.1198 InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7) C[NH2+]CCC([O-])=O seed:cpd24614 VDIPNVCWMXZNFY-UHFFFAOYSA-N MNXM12403 N-methylethanolamine C3H10NO 1 76.1171 InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3/p+1 C[NH2+]CCO chebi:21763 OPKOKAMJFNKNAS-UHFFFAOYSA-O MNXM12404 N-methyltryptamine C11H15N2 1 175.2497 InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3/p+1 C[NH2+]CCc1c[nH]c2ccccc12 chebi:28136 NCIKQJBVUNUXLW-UHFFFAOYSA-O MNXM12405 N-methyl urea C2H6N2O 0 74.0818 InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5) CNC(N)=O chebi:44383 XGEGHDBEHXKFPX-UHFFFAOYSA-N MNXM12406 N-nitrosomethanamine CH4N2O 0 60.0553 InChI=1S/CH4N2O/c1-2-3-4/h1H3,(H,2,4) CNN=O chebi:82565 CIJBKNZDKBKMFU-UHFFFAOYSA-N MNXM12409 N1-(3,4-dihydroxybenzoyl)-N8-citryl-spermidine C20H28N3O9 -1 454.4516 InChI=1S/C20H29N3O9/c24-14-5-4-13(10-15(14)25)18(29)23-9-3-7-21-6-1-2-8-22-16(26)11-20(32,19(30)31)12-17(27)28/h4-5,10,21,24-25,32H,1-3,6-9,11-12H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31)/p-1 Oc1ccc(cc1O)C(=O)NCCC[NH2+]CCCCNC(=O)CC(O)(CC([O-])=O)C([O-])=O metacyc:CPD-11477 FXIUYHSBLDKCJD-UHFFFAOYSA-M MNXM12410 N1-methylguanine2535-in-23S-rRNA NA seed:cpd27623 MNXM12417 N-(3-aminopropyl)-N-hydroxyacetamide C5H13N2O2 1 133.1684 InChI=1S/C5H12N2O2/c1-5(8)7(9)4-2-3-6/h9H,2-4,6H2,1H3/p+1 CC(=O)N(O)CCC[NH3+] chebi:74403 GESGFMPICZBILN-UHFFFAOYSA-O MNXM12418 N4-hydroxy-1-aminopropane C3H11N2O 1 91.1317 InChI=1S/C3H10N2O/c4-2-1-3-5-6/h5-6H,1-4H2/p+1 [NH3+]CCCNO seed:cpd22610 ANASLDNQNLOBFE-UHFFFAOYSA-O MNXM12419 Fn2m2masn C56H93N4O39X 0 NA bigg:fn2m2masn MNXM12420 N5-formyl-N5-hydroxy-L-ornithine C6H12N2O4 0 176.1705 InChI=1S/C6H12N2O4/c7-5(6(10)11)2-1-3-8(12)4-9/h4-5,12H,1-3,7H2,(H,10,11)/t5-/m0/s1 [H][C@]([NH3+])(CCCN(O)C=O)C([O-])=O seed:cpd23234 KORLZEIJSHHTDW-YFKPBYRVSA-N MNXM12421 N6,N6,O-tridemethylpuromycin C19H24N7O5 1 430.4372 InChI=1S/C19H23N7O5/c20-11(5-9-1-3-10(28)4-2-9)18(30)25-13-12(6-27)31-19(15(13)29)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/p+1/t11?,12-,13?,15-,19?/m1/s1 [H]C([NH3+])(Cc1ccc(O)cc1)C([O-])=[NH+]C1([H])[C@@]([H])(CO)OC([H])(n2cnc3c(N)ncnc23)[C@]1([H])O seed:cpd22544 GCCJIIJWAJOTAC-ZBLHFZMFSA-O MNXM12422 N6-Alkylaminopurine-9-beta-D-glucoside C11H14N5O5R 0 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(N[*])ncnc12 chebi:80655 MNXM12423 N8,N'8-citryl-bis(spermidine) C20H45N6O5 3 449.6069 InChI=1S/C20H42N6O5/c21-7-5-11-23-9-1-3-13-25-17(27)15-20(31,19(29)30)16-18(28)26-14-4-2-10-24-12-6-8-22/h23-24,31H,1-16,21-22H2,(H,25,27)(H,26,28)(H,29,30)/p+3 [NH3+]CCC[NH2+]CCCC[NH+]=C([O-])CC(O)(CC([O-])=[NH+]CCCC[NH2+]CCC[NH3+])C([O-])=O seed:cpd22968 TWSVXJTXJAEAHP-UHFFFAOYSA-Q MNXM12425 Onpthl C10H8O 0 NA bigg:onpthl NA MNXM12426 naphthalene-1,6-disulfonic acid C10H6O6S2 -2 286.282 InChI=1S/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/p-2 [O-]S(=O)(=O)c1ccc2c(cccc2c1)S([O-])(=O)=O chebi:30891 HEWDOWUUTBCVJP-UHFFFAOYSA-L MNXM12427 naphthalene-1-sulfonate C10H7O3S -1 207.226 InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)/p-1 [O-]S(=O)(=O)c1cccc2ccccc12 chebi:25474 PSZYNBSKGUBXEH-UHFFFAOYSA-M MNXM12428 naphthalene-2-sulfonate C10H7O3S -1 207.226 InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)/p-1 [O-]S(=O)(=O)c1ccc2ccccc2c1 chebi:25476 KVBGVZZKJNLNJU-UHFFFAOYSA-M MNXM12429 1,8-Dihydroxy-3-methylnaphthalene C11H10O2 0 174.1959 InChI=1S/C11H10O2/c1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2-6,12-13H,1H3 Cc1cc(O)c2c(O)cccc2c1 chebi:31041 MXAXVWCKFBLVSU-UHFFFAOYSA-N MNXM12436 neamine C12H30N4O6 4 326.3876 InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/p+4/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O chebi:65076 SYJXFKPQNSDJLI-HKEUSBCWSA-R MNXM12437 Negatively-super-coiled-DNAs NA seed:cpd27667 MNXM12438 neo-lambda-carrahexaose C36H53O58S9 -9 1710 InChI=1S/C36H62O58S9/c37-1-7-14(41)22(28(31(47)78-7)92-101(66,67)68)86-33-26(90-99(60,61)62)18(45)20(11(82-33)5-76-96(51,52)53)84-36-30(94-103(72,73)74)24(16(43)9(3-39)80-36)88-34-27(91-100(63,64)65)19(46)21(12(83-34)6-77-97(54,55)56)85-35-29(93-102(69,70)71)23(15(42)8(2-38)79-35)87-32-25(89-98(57,58)59)17(44)13(40)10(81-32)4-75-95(48,49)50/h7-47H,1-6H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+/m1/s1/CRV:95.6,96.6,97.6,98.6,99.6,100.6,101.6,102.6,103.6 NA seed:cpd23887 NA MNXM12439 neo-lambda-carratetraose C24H36O39S6 -6 1146 InChI=1S/C24H42O39S6/c25-1-5-10(28)15(19(21(32)53-5)62-68(45,46)47)58-23-18(61-67(42,43)44)13(31)14(8(56-23)4-52-65(36,37)38)57-24-20(63-69(48,49)50)16(11(29)6(2-26)54-24)59-22-17(60-66(39,40)41)12(30)9(27)7(55-22)3-51-64(33,34)35/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,24+/m1/s1/CRV:64.6,65.6,66.6,67.6,68.6,69.6 NA seed:cpd23886 NA MNXM12440 neoabietadiene-diol C20H32O2 0 304.4669 InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-18,21-22H,5-11H2,1-4H3/t16-,17?,19+,20+/m0/s1 [H][C@]12CCC(C=C1CCC1([H])[C@@](C)(CCC[C@]21C)C(O)O)=C(C)C seed:cpd25392 MZCCLBQMNVIBAW-RMGPQRKISA-N MNXM12441 3,6-anhydro-alpha-L-galactopyranosyl-(1->3)-D-galactose C12H20O10 0 324.2812 InChI=1S/C12H20O10/c13-1-3-5(14)10(7(16)11(18)20-3)22-12-8(17)9-6(15)4(21-12)2-19-9/h3-18H,1-2H2/t3-,4+,5+,6-,7-,8+,9-,10+,11-,12+/m1/s1 [H][C@@]1(O)[C@]2([H])CO[C@@]1([H])[C@]([H])(O)[C@]([H])(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O)O[C@]([H])(CO)[C@]1([H])O)O2 seed:cpd23870 JWMBOBQNPBCYER-AHBMTURSSA-N MNXM12442 neocarrabiose C12H20O10 0 324.2812 InChI=1S/C12H20O10/c13-1-3-5(14)10(7(16)11(18)20-3)22-12-8(17)9-6(15)4(21-12)2-19-9/h3-18H,1-2H2/t3-,4-,5+,6+,7-,8-,9+,10+,11-,12-/m1/s1 [H][C@]1(O)[C@@]2([H])CO[C@]1([H])[C@@]([H])(O)[C@@]([H])(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O)O[C@]([H])(CO)[C@]1([H])O)O2 seed:cpd23891 JWMBOBQNPBCYER-TWZFJHAESA-N MNXM12443 neocarratetraose 4-O-disulfate C24H36O25S2 -2 790 InChI=1S/C24H38O25S2/c25-1-5-15(48-50(33,34)35)19(10(28)21(32)41-5)46-23-12(30)18-14(8(44-23)4-40-18)45-24-13(31)20(16(6(2-26)42-24)49-51(36,37)38)47-22-11(29)17-9(27)7(43-22)3-39-17/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24+/m1/s1/CRV:50.6,51.6 NA seed:cpd23881 NA MNXM12444 neocarratetraose 4-O-sulfate C24H37O22S -1 710 InChI=1S/C24H38O22S/c25-1-5-9(27)18(44-22-12(30)17-10(28)7(41-22)3-37-17)13(31)23(40-5)43-15-8-4-38-19(15)14(32)24(42-8)45-20-11(29)21(33)39-6(2-26)16(20)46-47(34,35)36/h5-33H,1-4H2,(H,34,35,36)/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15+,16+,17+,18+,19-,20-,21-,22-,23+,24-/m1/s1/CRV:47.6 NA seed:cpd23890 NA MNXM12445 neoisomenthol C10H20O 0 156.2652 InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1 CC(C)[C@H]1CC[C@@H](C)C[C@H]1O chebi:18451 NOOLISFMXDJSKH-OPRDCNLKSA-N MNXM12446 Neomenthyl acetate C12H22O2 0 198.3019 InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12+/m1/s1 CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(C)=O chebi:80758 XHXUANMFYXWVNG-USWWRNFRSA-N MNXM12448 neomycin C C23H52N6O13 6 620.6881 InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O chebi:65077 PGBHMTALBVVCIT-VZXHOKRSSA-T MNXM12449 neopentalenolactone D C15H19O4 -1 263.3095 InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9+,11-,15+/m0/s1 [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)OC(=O)C[C@@]1([H])C(=C2)C([O-])=O chebi:70859 ZMLAXRVFMBEJIF-GCTGHDABSA-M MNXM12450 neopentalenolactone E C15H17O4 -1 261.2936 InChI=1S/C15H18O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,9,11H,1,5-7H2,2-3H3,(H,17,18)/p-1/t9?,11-,15+/m0/s1 [H]C12CC(C)(C)C[C@@]11C(=C)OC(=O)C[C@@]1([H])C(=C2)C([O-])=O seed:cpd23975 NMQMLYMVPLMPSU-BRIYQRAZSA-M MNXM12451 neopentalenolactone F C15H17O5 -1 277.293 InChI=1S/C15H18O5/c1-13(2)5-8-3-9(12(17)18)10-4-11(16)20-15(7-19-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,17,18)/p-1/t8?,10-,14+,15+/m0/s1 [H]C12CC(C)(C)C[C@]11[C@@]([H])(CC(=O)O[C@]11CO1)C(=C2)C([O-])=O seed:cpd23968 YWHKSSBMSXJUIW-RCVHVDPASA-M MNXM12453 newly synthesized DNA fragment NA NA NA reactome:109964 NA MNXM12464 nicotine N(1')-oxide C10H14N2O 0 178.231 InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 C[N+]1([O-])CCCC1c1cccnc1 chebi:30734 RWFBQHICRCUQJJ-UHFFFAOYSA-N MNXM12465 nicotine-delta1'5'-iminium ion C10H13N2 1 161.2231 InChI=1S/C10H13N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3/q+1/t10-/m0/s1 [H][C@]1(CCC=[N+]1C)c1cccnc1 metacyc:CPD-3186 GTQXYYYOJZZJHL-JTQLQIEISA-N MNXM12466 nifedipine C17H18N2O6 0 346.3346 InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC chebi:7565 HYIMSNHJOBLJNT-UHFFFAOYSA-N MNXM12468 Substituted amine H2NR 0 NA seed:cpd03811 MNXM12469 nitroglycerin C3H5N3O9 0 227.0865 InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2 [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O chebi:28787 SNIOPGDIGTZGOP-UHFFFAOYSA-N MNXM12470 Nivalenol C15H20O7 0 312.3151 InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15-/m1/s1 [H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)([C@H](O)[C@H]1O)[C@@]21CO1 chebi:7599 UKOTXHQERFPCBU-YQPARWETSA-N MNXM12471 Acglcgal14acglcgalgluside hs C52H92N3O27RCO NA bigg:acglcgal14acglcgalgluside_hs MNXM12472 Acglc13galacglcgal14acglcgalgluside hs C66H115N4O37RCO NA bigg:acglc13galacglcgal14acglcgalgluside_hs MNXM12473 Galacglc13galacglcgal14acglcgalgluside hs C72H125N4O42RCO NA bigg:galacglc13galacglcgal14acglcgalgluside_hs MNXM12474 N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphosphodolichol C96H158N2O17P2 -2 1674.2335 InChI=1S/C96H160N2O17P2/c1-69(2)35-20-36-70(3)37-21-38-71(4)39-22-40-72(5)41-23-42-73(6)43-24-44-74(7)45-25-46-75(8)47-26-48-76(9)49-27-50-77(10)51-28-52-78(11)53-29-54-79(12)55-30-56-80(13)57-31-58-81(14)59-32-60-82(15)61-33-62-83(16)63-34-64-84(17)65-66-110-116(106,107)115-117(108,109)114-96-90(98-86(19)102)93(105)94(88(68-100)112-96)113-95-89(97-85(18)101)92(104)91(103)87(67-99)111-95/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,84,87-96,99-100,103-105H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-68H2,1-19H3,(H,97,101)(H,98,102)(H,106,107)(H,108,109)/p-2/b70-37+,71-39+,72-41-,73-43-,74-45-,75-47-,76-49-,77-51-,78-53-,79-55-,80-57-,81-59-,82-61-,83-63-/t84?,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-/m1/s1 CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C metacyc:NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO AGKFOAYTTMSUFA-OXWYXBBUSA-L MNXM12475 nogalaviketone C21H15O8 -1 395.3395 InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/p-1/t16-,21-/m0/s1 COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c([O-])c2C(=O)C[C@]1(C)O chebi:84342 NIJCZTKHKOATFT-KKSFZXQISA-M MNXM12476 Nogalavinone C21H18O8 0 398.3628 InChI=1S/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,28H,7H2,1-2H3/t12-,16-,21-/m0/s1 COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@]1(C)O chebi:81875 WCKNDRCJQZCZLO-SAZGQGMLSA-N MNXM12478 Nonaketamide monocyclic intermediate C19H18NO8SR 0 NC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*] chebi:81644 MNXM12479 Nonaketamide tricyclic intermediate C19H14NO6SR 0 NC(=O)CC(=O)c1c(CC(=O)S[*])cc2cc3cccc(O)c3c(O)c2c1O chebi:81645 MNXM12480 nonanoic acid C9H17O2 -1 157.2306 InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/p-1 CCCCCCCCC([O-])=O chebi:29019 FBUKVWPVBMHYJY-UHFFFAOYSA-M MNXM12481 Norbixin C24H26O4 -2 378.4619 InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/p-2/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13+,22-14+ C\C(\C=C\C=C(/C)\C=C\C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C([O-])=O chebi:7623 ZVKOASAVGLETCT-UOGKPENDSA-L MNXM12482 norsolorinic acid C20H17O7 -1 369.3453 InChI=1S/C20H18O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,21,23-24,27H,2-5H2,1H3/p-1 CCCCCC(=O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O chebi:71533 XIJDBHLQUYAZJI-UHFFFAOYSA-M MNXM12483 noranthrone C20H19O6 -1 355.3618 InChI=1S/C20H20O6/c1-2-3-4-5-13(22)18-14(23)8-11-6-10-7-12(21)9-15(24)16(10)19(25)17(11)20(18)26/h7-9,21,23-24,26H,2-6H2,1H3/p-1 CCCCCC(=O)c1c(O)cc2Cc3cc([O-])cc(O)c3C(=O)c2c1O chebi:77904 CIFXLTLZYCPTJK-UHFFFAOYSA-M MNXM12484 norspermidine-2,3-dihydroxybenzoate C13H23N3O3 2 269.3389 InChI=1S/C13H21N3O3/c14-6-2-7-15-8-3-9-16-13(19)10-4-1-5-11(17)12(10)18/h1,4-5,15,17-18H,2-3,6-9,14H2,(H,16,19)/p+2 [NH3+]CCC[NH2+]CCCNC(=O)c1cccc(O)c1O metacyc:CPD-11950 OJLWBCJWELTRCV-UHFFFAOYSA-P MNXM12485 Nostoxanthin C40H56O4 0 600.8702 InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(43)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(42)38(44)40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+,38+/m1/s1 C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)[C@H](O)C1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C chebi:80421 JVPASJUYZJKFHY-HWFHZMFDSA-N MNXM12493 N-acetylasparagine C6H9N2O4 -1 173.1472 InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/p-1/t4-/m0/s1 [H][C@@](CC([O-])=[NH2+])([NH+]=C(C)[O-])C([O-])=O seed:cpd25519 HXFOXFJUNFFYMO-BYPYZUCNSA-M MNXM12494 O(2),1,7,9-tetramethylurate C9H12N4O3 0 224.2166 InChI=1S/C9H12N4O3/c1-11-5-6(12(2)9(11)15)10-8(16-4)13(3)7(5)14/h1-4H3 COc1nc2n(C)c(=O)n(C)c2c(=O)n1C seed:cpd23453 ZVQXCXPGLSBNCX-UHFFFAOYSA-N MNXM12496 O-acyl-(R)-carnitine C8H14NO4R 0 C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O chebi:75659 MNXM12498 O-citryl-L-serine C9H11NO9 -2 277.186 InChI=1S/C9H13NO9/c10-4(7(14)15)3-19-6(13)2-9(18,8(16)17)1-5(11)12/h4,18H,1-3,10H2,(H,11,12)(H,14,15)(H,16,17)/p-2/t4-,9?/m0/s1 [H][C@]([NH3+])(COC(=O)CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O seed:cpd23476 VUCUBBUVSXVGGY-HBSVBABPSA-L MNXM12501 O-methyleugenol C11H14O2 0 178.2277 InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3 COc1ccc(CC=C)cc1OC chebi:4918 ZYEMGPIYFIJGTP-UHFFFAOYSA-N MNXM12504 O-Phosphoprotamine NA seed:cpd12167 MNXM12505 O-phosphoserine C3H6NO6P -2 183.0577 InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2 [NH3+]C(COP([O-])([O-])=O)C([O-])=O chebi:37712 BZQFBWGGLXLEPQ-UHFFFAOYSA-L MNXM12506 O-sinapoylglucaric acid chebi:16681 MNXM12507 O-ureidohomoserine C5H11N3O4 0 177.1585 InChI=1S/C5H11N3O4/c6-3(4(9)10)1-2-12-8-5(7)11/h3H,1-2,6H2,(H,9,10)(H3,7,8,11) [NH3+]C(CCONC([O-])=[NH2+])C([O-])=O seed:cpd27696 SFYVZOSIAIZWQU-UHFFFAOYSA-N MNXM12508 octa-methyl dotriacontanoic acid (C32:0 with 7 methyl branches) C40H79O2 -1 591 NA seed:cpd16002 MNXM12510 octadeca-9,11-dienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/b8-7+,10-9+ [H]C(CCCCCCCC([O-])=O)=CC([H])=CCCCCCC chebi:36025 JBYXPOFIGCOSSB-XBLVEGMJSA-M MNXM12511 Octadec-9-ene-1,18-dioic-acid C18H30O4 -2 310.4295 InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)/p-2/b2-1- [H]\C(CCCCCCCC([O-])=O)=C(/[H])CCCCCCCC([O-])=O seed:cpd20871 SBLKVIQSIHEQOF-UPHRSURJSA-L MNXM12512 SEK4 C16H13O7 -1 317.2708 InChI=1S/C16H14O7/c1-16(21)7-12(19)15-8(2-9(17)5-13(15)23-16)3-11-4-10(18)6-14(20)22-11/h2,4-6,17-18,21H,3,7H2,1H3/p-1 CC1(O)CC(=O)c2c(Cc3cc([O-])cc(=O)o3)cc(O)cc2O1 seed:cpd22996 WFNZGUNBSCUXFX-UHFFFAOYSA-M MNXM12513 SEK4b C16H13O7 -1 317.2708 InChI=1S/C16H13O7/c1-8-2-9(17)4-13-15(8)12(19)7-16(21,23-13)6-11-3-10(18)5-14(20)22-11/h2-6,17-18,21H,7H2,1H3/q-1 Cc1cc(O)cc2OC(O)(CC(=O)c12)[CH-]c1cc(O)cc(=O)o1 seed:cpd22997 HGUDIMWMSCJLCD-UHFFFAOYSA-N MNXM12514 Okenone C41H54O2 0 578.8663 InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22+,36-24+ COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1ccc(C)c(C)c1C chebi:80417 FSQZIFSGNDUYRQ-TYKRLFMMSA-N MNXM12515 Chikusetsusaponin-IVa C42H65O14 -1 793.9576 InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/p-1/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1 [H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O chebi:67977 YOSRLTNUOCHBEA-SGVKAIFKSA-M MNXM12516 oleanolate-3-beta-D-glucuronoside-(3,1)-galactoside-(4,1)-glucoside C48H74O19 -2 955.0909 InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-34(57)35(65-39-32(55)30(53)28(51)23(19-49)62-39)36(37(67-41)38(58)59)66-40-33(56)31(54)29(52)24(20-50)63-40/h8,22-37,39-41,49-57H,9-20H2,1-7H3,(H,58,59)(H,60,61)/p-2/t22-,23?,24?,25-,26+,27-,28-,29+,30-,31-,32+,33+,34+,35?,36?,37-,39?,40?,41?,45-,46+,47+,48-/m0/s1 [H]C1(CO)OC([H])(OC2([H])[C@@]([H])(O)C([H])(O[C@@]3([H])CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)CC[C@@]6(CC[C@@]54C)C([O-])=O)C3(C)C)O[C@]([H])(C([O-])=O)C2([H])OC2([H])OC([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O seed:cpd25694 IKLJZXPOWHPNML-DUFICQLOSA-L MNXM12517 oleanolate-3-beta-D-glucuronoside-(3,1)-galactoside-(4,1)-glucoside-28-glucoside C54H85O24 -1 1118.2388 InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-39(67)40(75-44-36(64)33(61)30(58)24(19-55)71-44)41(42(77-47)43(68)69)76-45-37(65)34(62)31(59)25(20-56)72-45/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)/p-1/t23-,24?,25?,26?,27-,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39+,40?,41?,42-,44?,45?,46?,47?,51-,52+,53+,54-/m0/s1 [H]C1(CO)OC([H])(OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@]([H])(OC6([H])O[C@]([H])(C([O-])=O)C([H])(OC7([H])OC([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)C([H])(OC7([H])OC([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O)C(C)(C)[C@]5([H])CC[C@@]4(C)[C@]2(C)CC3)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd25693 PXGJYJGHNZFNDH-PZISSMDJSA-M MNXM12526 Whddca C12H23O3 -1 NA bigg:whddca NA MNXM12527 Whttdca C14H27O3 -1 NA bigg:whttdca NA MNXM12528 an omega-oxo fatty acid C2HO3R -1 [O-]C(=O)[*]C=O chebi:76309 MNXM12535 Ox-FAD-Flavoproteins NA seed:cpd27730 MNXM12536 Ox-FMN-Flavoproteins NA seed:cpd27731 MNXM12539 oxcarbazepine C15H12N2O2 0 252.268 InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) NC(=O)N1c2ccccc2CC(=O)c2ccccc12 chebi:7824 CTRLABGOLIVAIY-UHFFFAOYSA-N MNXM12543 oxidized putidaredoxin chebi:17673 MNXM12548 Oxidized-hydrogenase-3 NA seed:cpd27760 MNXM12551 Oxidized-Rusticyanins NA seed:cpd27751 MNXM12552 OxIAA-Asp-N-Glc C20H22N2O11 -2 466.3966 InChI=1S/C20H24N2O11/c23-7-12-15(27)16(28)17(29)19(33-12)22-11-4-2-1-3-8(11)9(18(22)30)5-13(24)21-10(20(31)32)6-14(25)26/h1-4,9-10,12,15-17,19,23,27-29H,5-7H2,(H,21,24)(H,25,26)(H,31,32)/p-2/t9?,10?,12-,15-,16+,17-,19?/m1/s1 [H]C(CC([O-])=O)([NH+]=C([O-])CC1([H])C(=O)N(c2ccccc12)C1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C([O-])=O seed:cpd25747 YEQCZLUNTZHCGP-RUPNEZQASA-L MNXM12553 Oxo-glutarate-dehydro-suc-DH-lipoyl C12H19O4S2R NA seed:cpd27763 MNXM12554 Oxo-glutarate-dehydrogenase-DH-lipoyl C8H15OS2R NA seed:cpd27764 MNXM12555 Oxo-glutarate-dehydrogenase-lipoyl C8H13OS2R NA seed:cpd27765 MNXM12556 oxyhemoglobin chebi:7861 MNXM12557 P(1),P(4)-bis(5'-xanthosyl) tetraphosphate C20H22N8O23P4 -4 866.3257 InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[nH]c(=O)[nH]c3=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O chebi:28400 PNTZPNDMKHCLNV-MHARETSRSA-J MNXM12558 P(1),P(4)-bis(uridin-5'-yl) tetraphosphate C18H22N4O23P4 -4 786.2775 InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/p-4/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O chebi:27791 NMLMACJWHPHKGR-NCOIDOBVSA-J MNXM12561 (4E)-5-(4-hydroxyphenyl)-3-oxopent-4-enoic acid C11H9O4 -1 205.1873 InChI=1S/C11H10O4/c12-9-4-1-8(2-5-9)3-6-10(13)7-11(14)15/h1-6,12H,7H2,(H,14,15)/p-1/b6-3+ [H]\C(=C(\[H])c1ccc(O)cc1)C(=O)CC([O-])=O seed:cpd23295 VKCHGHDJFMXENE-ZZXKWVIFSA-M MNXM12563 p-coumaroyltriacetate C15H13O6 -1 289.2607 InChI=1S/C15H14O6/c16-11-4-1-10(2-5-11)3-6-12(17)7-13(18)8-14(19)9-15(20)21/h1-6,16H,7-9H2,(H,20,21)/p-1/b6-3+ [H]\C(=C(\[H])c1ccc(O)cc1)C(=O)CC(=O)CC(=O)CC([O-])=O seed:cpd24667 YGTSJOBIWGILCS-ZZXKWVIFSA-M MNXM12564 4-coumaroyltriacetic acid lactone C15H12O5 0 272.2528 InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2/b6-3+ Oc1ccc(\C=C\C(=O)Cc2cc(O)cc(=O)o2)cc1 chebi:78023 ZUILKEWVWUKSAO-ZZXKWVIFSA-N MNXM12565 p-his-tRNAS NA seed:cpd28526 MNXM12566 p-Hydroxyfelbamate C11H14N2O5 0 254.2393 InChI=1S/C11H14N2O5/c12-10(15)17-5-8(6-18-11(13)16)7-1-3-9(14)4-2-7/h1-4,8,14H,5-6H2,(H2,12,15)(H2,13,16) NC(=O)OCC(COC(N)=O)c1ccc(O)cc1 chebi:80584 PXBZEVLDFAKFLV-UHFFFAOYSA-N MNXM12567 p-hydroxyphenyl lignin chebi:64474 MNXM12571 p-Y877-ERBB2 heterodimers NA NA NA reactome:1963584 NA MNXM12577 P1 5 adenosyl P4 5 guanosyl tetraphosphate C20H24N10O20P4 -4 NA bigg:ap4g NA MNXM12579 PABA -CoA C28H37N8O17P3S -4 882.625 InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 [H][C@](O)(C([O-])=[NH+]CCC([O-])=[NH+]CCSC(=O)c1ccc(N)cc1)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O seed:cpd23741 ZWYJAROHSULCCL-TYHXJLICSA-J MNXM12581 1-hexadecanoyl-2-acyl-sn-glycero-3-phosphocholine C25H49NO8PR 0 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O chebi:77369 MNXM12582 palustradiene-diol C20H32O2 0 304.4669 InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17-18,21-22H,5-11H2,1-4H3/t17?,19-,20-/m1/s1 [H]C12CCC3=C(CCC(=C3)C(C)C)[C@@]1(C)CCC[C@@]2(C)C(O)O seed:cpd25394 HTUXDQHGRVMWAC-IPNZSQQUSA-N MNXM12583 Palustric acid C20H29O2 -1 301.4436 InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1 [H][C@@]12CCC3=C(CCC(=C3)C(C)C)[C@@]1(C)CCC[C@@]2(C)C([O-])=O chebi:29660 MLBYBBUZURKHAW-MISYRCLQSA-M MNXM12584 papaverine C20H21NO4 0 339.385 InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC chebi:28241 XQYZDYMELSJDRZ-UHFFFAOYSA-N MNXM12586 paromamine C12H28N3O7 3 326.365 InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O chebi:65015 JGSMDVGTXBPWIM-HKEUSBCWSA-Q MNXM12588 1-hexadecanoyl-2-acetyl-sn-glycero-3-phosphocholine C26H52NO8P 0 537.6667 InChI=1S/C26H52NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)32-22-25(35-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h25H,6-23H2,1-5H3/t25-/m1/s1 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O chebi:75219 XPAXRSJGGFVTFM-RUZDIDTESA-N MNXM12589 PchE NA seed:cpd27833 MNXM12591 PD116740 C20H16O7 0 368.3368 InChI=1S/C20H16O7/c1-27-12-4-2-3-9-14(12)19(25)16-15(17(9)23)13-10(18(24)20(16)26)5-8(7-21)6-11(13)22/h2-6,18,20-22,24,26H,7H2,1H3/t18-,20-/m1/s1 COc1cccc2C(=O)C3=C([C@@H](O)[C@H](O)c4cc(CO)cc(O)c34)C(=O)c12 chebi:31956 ZJSLMQLVFYXGOW-UYAOXDASSA-N MNXM12593 Pelargonidin 3-glucoside 5-caffeoylglucoside C36H36O18 0 756.6602 InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-3-5-17(38)6-4-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80477 XVAALFVCJHPAIQ-AQAMAIGXSA-N MNXM12594 Pelargonidin 3-O-3'',6''-O-dimalonylglucoside C27H22O16 -2 602.4551 InChI=1S/C27H24O16/c28-12-3-1-11(2-4-12)25-17(7-14-15(30)5-13(29)6-16(14)40-25)41-27-24(38)26(43-22(36)9-20(33)34)23(37)18(42-27)10-39-21(35)8-19(31)32/h1-7,18,23-24,26-27,37-38H,8-10H2,(H4-,28,29,30,31,32,33,34)/p-2/t18-,23-,24-,26+,27-/m1/s1 O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)CC([O-])=O chebi:80424 FYXSNZOHHSEKPD-MQWSOPDOSA-L MNXM12596 penicilloate(2-) C9H12N2O5SR -1 [H][C@]1([NH2+][C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC([*])=O)C([O-])=O chebi:62524 MNXM12597 pentadecanoate C15H29O2 -1 241.3901 InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/p-1 CCCCCCCCCCCCCCC([O-])=O chebi:78795 WQEPLUUGTLDZJY-UHFFFAOYSA-M MNXM12598 pentalenolactone D C15H19O4 -1 263.3095 InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/p-1/t8-,9-,11+,15-/m1/s1 [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)OC[C@@]1([H])C(=C2)C([O-])=O chebi:70787 MRLXXQBBRNRWDA-LIEMUPCESA-M MNXM12599 pentalenolactone E C15H17O4 -1 261.2936 InChI=1S/C15H18O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,9,11H,1,5-7H2,2-3H3,(H,16,17)/p-1/t9-,11+,15-/m1/s1 [H][C@@]12CC(C)(C)C[C@@]11C(=C)C(=O)OC[C@@]1([H])C(=C2)C([O-])=O chebi:70788 VDWJABPVVAYLBS-BPYAMOTFSA-M MNXM12600 pentalenolactone F C15H17O5 -1 277.293 InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/p-1/t8-,10+,14-,15-/m1/s1 [H][C@@]12CC(C)(C)C[C@]11[C@@]([H])(COC(=O)[C@]11CO1)C(=C2)C([O-])=O chebi:70789 UUDKOVSZNMZKND-BDAURDKOSA-M MNXM12601 pentan-1-ol C5H12O 0 88.1482 InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 CCCCCO chebi:44884 AMQJEAYHLZJPGS-UHFFFAOYSA-N MNXM12603 Pentosans NA seed:cpd12808 MNXM12604 3'-O-methylcyanidin 3-O-beta-D-glucoside C22H22O11 0 462.4035 InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/t17-,18-,19+,20-,22-/m1/s1 COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:74793 ZZWPMFROUHHAKY-OUUKCGNVSA-N MNXM12605 Peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside C43H48O22 0 916.828 InChI=1S/C43H48O22/c1-17-39(65-30(48)10-5-18-3-7-20(45)8-4-18)35(53)38(56)41(59-17)58-16-29-32(50)34(52)37(55)43(64-29)62-27-14-22-24(60-40(27)19-6-9-23(47)26(11-19)57-2)12-21(46)13-25(22)61-42-36(54)33(51)31(49)28(15-44)63-42/h3-14,17,28-29,31-39,41-44,49-56H,15-16H2,1-2H3,(H2-,45,46,47,48)/t17-,28+,29+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 COc1cc(ccc1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O chebi:80429 HSCDIYSCENTRGJ-KFKDDKPBSA-N MNXM12608 peptidoglycan DAP-DAP crosslink NA seed:cpd26013 MNXM12609 Peptidoglycan subunit crosslinked C37H55N7O19 901 NA seed:cpd17032 MNXM12611 Peptidyl-aminoacyl-tRNA C14H21N2O12PR4(C2H2NOR)n(C5H8O6PR)n chebi:8014 MNXM12612 Peplys XH 0 NA bigg:peplys MNXM12614 perchloric acid ClO4 -1 99.451 InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1 [O-][Cl](=O)(=O)=O chebi:29221 VLTRZXGMWDSKGL-UHFFFAOYSA-M MNXM12615 periplasmic disulfide isomerase/thiol-disulphide oxidase (reduced) X 0 NA seed:cpd15453 MNXM12618 periplasmic protein disulfide isomerase I (reduced) X 0 NA seed:cpd15447 MNXM12619 Peroxidase chebi:8027 MNXM12620 a [peroxiredoxin]-(S-hydroxy-S-oxocysteine) C3H5NO3SR2 0 [O-]S(=O)C[C@H]([NH2+]*)C(*)=O metacyc:CPD-7250 MNXM12621 a [peroxiredoxin]-(S-hydroxycysteine) C3H5NO2SR2 0 OSC[C@H](N*)C(*)=O metacyc:CPD-7251 MNXM12622 Perthiols NA seed:cpd27848 MNXM12623 Petrosel-2-enoyl-ACPs NA seed:cpd27849 MNXM12624 Petroselinoyl-ACPs NA seed:cpd27850 MNXM12625 petunidin 3-O-beta-D-glucoside C22H22O12 0 478.4029 InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/t16-,18-,19+,20-,22-/m1/s1 COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:31985 CCQDWIRWKWIUKK-QKYBYQKWSA-N MNXM12628 Phenanthrene-4-carboxylate C15H9O2 -1 221.2313 InChI=1S/C15H10O2/c16-15(17)13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,16,17)/p-1 [O-]C(=O)c1cccc2ccc3ccccc3c12 chebi:81604 HHZVGTSZLAQRSM-UHFFFAOYSA-M MNXM12629 phenethyl acetate C10H12O2 0 164.2011 InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 CC(=O)OCCc1ccccc1 chebi:31988 MDHYEMXUFSJLGV-UHFFFAOYSA-N MNXM12630 phenolic glycolipid (Mtb) C121H226O18 0 1966 NA seed:cpd15977 MNXM12631 phenoxy radical VII C15H9O5 -1 269.2295 InChI=1S/C15H9O5/c16-8-3-5-15(6-4-8)14(20-15)13-12(18)10-2-1-9(17)7-11(10)19-13/h1-7,14,17H/q-1 Oc1ccc2c(c1)o[c-](C1OC11C=CC(=O)C=C1)c2=O seed:cpd23204 QZUPNODGRHQVQC-UHFFFAOYSA-N MNXM12632 phenoxy radical VIII C15H11O5 -1 271.2454 InChI=1S/C15H11O5/c16-9-3-1-8(2-4-9)13(18)15-14(19)11-6-5-10(17)7-12(11)20-15/h1-7,13,16-18H/q-1 OC(c1ccc(O)cc1)[c-]1oc2cc(O)ccc2c1=O seed:cpd23203 WGOQCULEVNWOSC-UHFFFAOYSA-N MNXM12633 phenoxymethylpenicillanyl group C16H17N2O4SR 0 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C(-*)=O chebi:53706 MNXM12635 (Z)-1-(glycylcystein-S-yl)-2-phenyl-acetohydroximate C13H17N3O4S 0 311.357 InChI=1S/C13H17N3O4S/c14-10(13(19)15-7-12(17)18)8-21-11(16-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8,14H2,(H,15,19)(H,17,18)/b16-11-/t10-/m0/s1 [NH3+][C@@H](CS\C(Cc1ccccc1)=N/O)C(=O)NCC([O-])=O metacyc:CPD-12385 FRNQPMDCZLCKPZ-WSJCWXPMSA-N MNXM12636 (Z)-1-(glutathione-S-yl)-2-phenyl-acetohydroximate C18H23N4O7S -1 439.463 InChI=1S/C18H24N4O7S/c19-12(18(27)28)6-7-14(23)21-13(17(26)20-9-16(24)25)10-30-15(22-29)8-11-4-2-1-3-5-11/h1-5,12-13,29H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-1/b22-15-/t12-,13-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CS\C(Cc1ccccc1)=N/O)C(=O)NCC([O-])=O)C([O-])=O metacyc:CPD-12384 DMZSTCRTOPLDAY-XUJJJAFJSA-M MNXM12637 1-aci-nitro-2-ethylbenzene C8H9NO2 0 151.1626 InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,11) O\[N+]([O-])=C/Cc1ccccc1 metacyc:CPD-12383 KUPCZGVUUHIRGX-UHFFFAOYSA-N MNXM12638 phenylboronic acid C6H7BO2 0 121.93 InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H OB(O)c1ccccc1 chebi:44923 HXITXNWTGFUOAU-UHFFFAOYSA-N MNXM12639 phenylhydrazine C6H8N2 0 108.1411 InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2 NNc1ccccc1 chebi:27924 HKOOXMFOFWEVGF-UHFFFAOYSA-N MNXM12640 2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one C10H12O4 0 196.1999 InChI=1S/C10H12O4/c1-5(2)10(14)9-7(12)3-6(11)4-8(9)13/h3-5,11-13H,1-2H3 CC(C)C(=O)c1c(O)cc(O)cc1O chebi:133419 BNEBXEZRBLYBCZ-UHFFFAOYSA-N MNXM12641 phlorizin C21H24O10 0 436.4093 InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:8113 IOUVKUPGCMBWBT-QNDFHXLGSA-N MNXM12642 Phosphatase-2A-leucine NA seed:cpd27855 MNXM12643 Phosphatase-2A-leucine-methyl-ester NA seed:cpd27856 MNXM12644 phosphate-EI NA seed:cpd16203 MNXM12646 Phosphatidyl 1D myo inositol C41H78O13P NA bigg:ptd1ino160 NA MNXM12647 Pgp hs C6H11O9P2RCO2R2CO2 NA bigg:pgp_hs MNXM12649 Phosphatidyl 1D myo inositol 3 4 bisphosphate (yeast specific) C4140H7444O1900P300 -500 NA bigg:ptd134bp_SC NA MNXM12650 phosphatidyl-1D-myo-inositol-C160 C41H78O13P -1 809 NA seed:cpd16974 MNXM12651 Phosphatidylcholine (yeast specific) C4040H7844N100O800P100 0 NA bigg:pc_SC NA MNXM12653 Phosphatidylglycerol (dimethylstearoyl, C19:0) C44H86O10P -1 805 NA seed:cpd16010 MNXM12655 PhosphatidylglycerolphosphateHpspecific NA seed:cpd16106 MNXM12659 phosphinomethylisomalate C5H6O7P -3 209.0723 InChI=1S/C5H9O7P/c6-3(5(9)10)2(4(7)8)1-13(11)12/h2-3,6,13H,1H2,(H,7,8)(H,9,10)(H,11,12)/p-3 OC(C(CP([O-])=O)C([O-])=O)C([O-])=O chebi:131650 RZQCPFXISXNJHP-UHFFFAOYSA-K MNXM12661 Phospho-[tyrosine-3-monoxygenase] NA seed:cpd12495 MNXM12665 2-hydroxy-3-phosphonooxybut-3-enoic acid C4H4O7P -3 195.0458 InChI=1S/C4H7O7P/c1-2(3(5)4(6)7)11-12(8,9)10/h3,5H,1H2,(H,6,7)(H2,8,9,10)/p-3 OC(C([O-])=O)C(=C)OP([O-])([O-])=O chebi:8146 FPQJGWWGSNGINK-UHFFFAOYSA-K MNXM12666 Phospholipid-Olefinic-Fatty-Acids NA seed:cpd27864 MNXM12669 Phosphomannan mannosephosphate (C36H61O33P)nC12H23O14P 0 InChI=1S/C48H84O47P2/c49-1-9-17(54)26(63)33(70)42(83-9)92-40-31(68)23(60)14(89-48(40)95-97(77,78)80-7-15-21(58)25(62)32(69)41(74)82-15)6-79-46-38(29(66)19(56)11(3-51)86-46)93-47-39(30(67)20(57)12(4-52)87-47)91-44-36(73)37(24(61)13(5-53)84-44)90-43-34(71)28(65)22(59)16(88-43)8-81-96(75,76)94-45-35(72)27(64)18(55)10(2-50)85-45/h9-74H,1-8H2,(H,75,76)(H,77,78)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48-/m1/s1 OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](COP(O)(=O)O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)O[C@@H]2OP(O)(=O)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:80659 OWDWWEADEGAIKR-KVTTWSSHSA-N MNXM12671 phosphoramide mustard C4H10Cl2N2O2P -1 220.015 InChI=1S/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)/p-1 NP([O-])(=O)N(CCCl)CCCl chebi:8163 RJXQSIKBGKVNRT-UHFFFAOYSA-M MNXM12672 Dxtrn C48H81O41X 0 NA bigg:dxtrn MNXM12685 Phosphorylated-pyruvate-dehydrogenases NA seed:cpd27871 MNXM12688 physostigmine C15H21N3O2 0 275.3461 InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C chebi:27953 PIJVFDBKTWXHHD-HIFRSBDPSA-N MNXM12689 phytyl phosphate C20H39O4P -2 374.4961 InChI=1S/C20H41O4P/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H2,21,22,23)/p-2/b20-15+/t18-,19-/m1/s1 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP([O-])([O-])=O chebi:75483 YRXRHZOKDFCXIB-PYDDKJGSSA-L MNXM12690 piceatannol C14H12O4 0 244.2427 InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1 chebi:28814 CDRPUGZCRXZLFL-OWOJBTEDSA-N MNXM12691 picolinic acid C6H4NO2 -1 122.102 InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/p-1 [O-]C(=O)c1ccccn1 chebi:28747 SIOXPEMLGUPBBT-UHFFFAOYSA-M MNXM12694 Pimelyl-[acyl-carrier protein] methyl ester C8H13O3RS NA seed:cpd21088 MNXM12695 Pimelyl-[acyl-carrier protein] C7H11O3RS NA seed:cpd21087 MNXM12698 Pimpinellin C13H10O5 0 246.2155 InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3 COc1c(OC)c2ccc(=O)oc2c2ccoc12 chebi:8213 BQPRWZCEKZLBHL-UHFFFAOYSA-N MNXM12699 Pinobanksin 3-O-acetate C17H14O6 0 314.2895 InChI=1S/C17H14O6/c1-9(18)22-17-15(21)14-12(20)7-11(19)8-13(14)23-16(17)10-5-3-2-4-6-10/h2-8,16-17,19-20H,1H3/t16-,17+/m1/s1 CC(=O)O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccccc1 chebi:80490 BJYHZSNSMVEQEH-SJORKVTESA-N MNXM12700 pinocarvone C10H14O 0 150.2176 InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3 CC1(C)C2CC1C(=C)C(=O)C2 chebi:28996 TZDMGBLPGZXHJI-UHFFFAOYSA-N MNXM12703 podophyllotoxin C22H22O8 0 414.4053 InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 [H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O chebi:50305 YJGVMLPVUAXIQN-XVVDYKMHSA-N MNXM12712 Poly[(R)-3-hydroxyoctanoate]x (C8H14O2)x chebi:8300 MNXM12713 Pectate C18H23O19 -3 543.3655 InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/p-3/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16?,17-,18-/m0/s1 [H]C1(O)O[C@]([H])(C([O-])=O)[C@]([H])(O[C@@]2([H])O[C@]([H])(C([O-])=O)[C@]([H])(O[C@@]3([H])O[C@]([H])(C([O-])=O)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O seed:cpd11686 LCLHHZYHLXDRQG-XIDBBRFWSA-K MNXM12714 alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid C18H23O19 -3 543.3655 InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/p-3 OC1OC(C(OC2OC(C(OC3OC(C(O)C(O)C3O)C([O-])=O)C(O)C2O)C([O-])=O)C(O)C1O)C([O-])=O hmdb:HMDB39751 LCLHHZYHLXDRQG-UHFFFAOYSA-K MNXM12715 POLYS NA seed:cpd16232 MNXM12723 Porphyran NA seed:cpd11749 MNXM12725 pppGp-his-tRNAs NA seed:cpd28531 MNXM12727 PqqA-Proteins-with-linked-Glu-Tyr NA seed:cpd27909 MNXM12729 pre-alcaligin C16H30N4O9 0 422.4308 InChI=1S/C16H30N4O9/c17-9-11(21)5-7-19(28)14(24)2-1-13(23)18-10-12(22)6-8-20(29)15(25)3-4-16(26)27/h11-12,21-22,28-29H,1-10,17H2,(H,18,23)(H,26,27)/t11-,12-/m0/s1 [H][C@@](O)(C[NH3+])CCN(O)C(=O)CCC([O-])=[NH+]C[C@@]([H])(O)CCN(O)C(=O)CCC([O-])=O seed:cpd23171 RKINUHOCCHCZHL-RYUDHWBXSA-N MNXM12730 pre-bisucaberin C18H34N4O7 0 418.4852 InChI=1S/C18H34N4O7/c19-11-3-1-5-13-21(28)16(24)8-7-15(23)20-12-4-2-6-14-22(29)17(25)9-10-18(26)27/h28-29H,1-14,19H2,(H,20,23)(H,26,27) [NH3+]CCCCCN(O)C(=O)CCC([O-])=[NH+]CCCCCN(O)C(=O)CCC([O-])=O seed:cpd23172 BFOMYWUPLOKASM-UHFFFAOYSA-N MNXM12731 pre-putrebactin C16H30N4O7 0 390.432 InChI=1S/C16H30N4O7/c17-9-1-3-11-19(26)14(22)6-5-13(21)18-10-2-4-12-20(27)15(23)7-8-16(24)25/h26-27H,1-12,17H2,(H,18,21)(H,24,25) [NH3+]CCCCN(O)C(=O)CCC(=O)NCCCCN(O)C(=O)CCC([O-])=O chebi:50431 MMTPETIUERTJQL-UHFFFAOYSA-N MNXM12732 Pre-tRNA-5-prime-half-molecules NA seed:cpd27912 MNXM12733 Previtamin D(3) C27H44O 0 384.6377 InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])C(\C=C/C3=C(C)CC[C@H](O)C3)=CCC[C@]12C)[C@H](C)CCCC(C)C chebi:8403 YUGCAAVRZWBXEQ-WHTXLNIXSA-N MNXM12735 precursor Z hydrate C10H13N5O8P -1 362.2132 InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/p-1/t2-,4-,5+,8-/m1/s1 [H][C@@]12COP([O-])(=O)O[C@]1([H])C(O)(O)[C@]1([H])Nc3c(N[C@]1([H])O2)nc(N)[nH]c3=O chebi:60210 CZAKJJUNKNPTTO-AJFJRRQVSA-M MNXM12737 11-peroxy-5Z,8Z,12E,14Z-eicosatetraenoate C20H30O4 -1 334.4503 InChI=1S/C20H31O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b9-6-,10-7-,14-11-,16-13+ CCCCC\C=C/C=C/C(C\C=C/C\C=C/CCCC([O-])=O)O[O] hmdb:HMDB60099 CUVDHYYMVDOGDE-RLZWZWKOSA-M MNXM12738 Molybdopterin precursor Z C10H11N5O7P -1 344.198 InChI=1S/C10H12N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h3-4,7,16H,1-2H2,(H,19,20)(H3,11,12,14,15,18)/p-1 NC1=NC(=O)C2=NC(CNC2=N1)C(=O)C1OP([O-])(=O)OCC1O hmdb:HMDB11683 YQGTWNYNWXGPDP-UHFFFAOYSA-M MNXM12739 Premithramycin A3 C41H51O18 -1 831.8334 InChI=1S/C41H52O18/c1-14-22(43)10-20-8-19-9-21-36(53-7)35(48)28(15(2)42)38(50)41(21,39(51)30(19)34(47)29(20)31(14)44)59-26-12-24(33(46)17(4)55-26)57-25-11-23(32(45)16(3)54-25)58-27-13-40(6,52)37(49)18(5)56-27/h8,10,16-18,21,23-27,32-33,36-37,43-49,52H,9,11-13H2,1-7H3/p-1/t16-,17-,18-,21+,23-,24-,25+,26+,27+,32+,33-,36+,37-,40+,41-/m1/s1 [H][C@@]12Cc3cc4cc(O)c(C)c(O)c4c(O)c3C(=O)[C@]1(O[C@H]1C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O1)C(=O)C(C(C)=O)=C([O-])[C@H]2OC chebi:32048 CPBYUTXQMSKGLY-JUEXJKKASA-M MNXM12740 Prenol kegg:C17628 MNXM12741 Prenol-45n teichoic acid-alanine substituted C341H611N47O287P47 -47 11410 NA seed:cpd15663 MNXM12742 Prenol-45n teichoic acid-glucose substituted C476H836N2O467P47 -47 15505 NA seed:cpd15662 MNXM12746 methanediamine CH7N2 1 47.0791 InChI=1S/CH6N2/c2-1-3/h1-3H2/p+1 NC[NH3+] chebi:35413 RTWNYYOXLSILQN-UHFFFAOYSA-O MNXM12747 Ggn C48H81O41X 0 NA bigg:ggn MNXM12753 PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE NA seed:cpd27809 MNXM12757 Prolipoproteins NA seed:cpd27921 MNXM12759 propane amide C3H7NO 0 73 NA seed:cpd16664 MNXM12760 propane nitrile C3H5N 0 55 NA seed:cpd16665 MNXM12762 propionamide C3H7NO 0 73.0938 InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5) CCC(N)=O chebi:45422 QLNJFJADRCOGBJ-UHFFFAOYSA-N MNXM12764 Propyl cinnamate C12H14O2 0 190.2384 InChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+ CCCOC(=O)\C=C\c1ccccc1 chebi:8501 OLLPXZHNCXACMM-CMDGGOBGSA-N MNXM12766 prostaglandin B2 C20H29O4 -1 333.4424 InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t17-/m0/s1 CCCCC[C@H](O)\C=C\C1=C(C\C=C/CCCC([O-])=O)C(=O)CC1 chebi:133391 PRFXRIUZNKLRHM-HKVRTXJWSA-M MNXM12768 PROT NA seed:cpd16227 MNXM12769 Protamine NA seed:cpd11900 MNXM12772 protein disulfide isomerase II (reduced) X 0 NA seed:cpd15449 MNXM12774 protein for shewanella MR-1 (aerobic growth) C47395H74290N13364O15024S364 1082160 NA seed:cpd17033 MNXM12776 Protein L-isoaspartate methyl ester C6H8N2O4R2 0 COC(=O)[C@H](CC(=O)N[*])NC([*])=O chebi:8534 MNXM12779 Protein C chebi:82131 MNXM12780 Protein-L-Aspartates NA seed:cpd27937 MNXM12781 Protein glutamate methyl ester C7H10N2O4R2 0 COC(=O)CC[C@H](NC([*])=O)C(=O)N[*] chebi:8568 MNXM12784 [Protein]-3-O-(N-acetyl-D-glucosaminyl)-L-serine C12H19N3O8R2 NA seed:cpd21046 MNXM12785 [Protein]-3-O-(N-acetyl-D-glucosaminyl)-L-threonine C13H21N3O8R2 NA seed:cpd21048 MNXM12786 Protein-Ox-Disulfides NA seed:cpd27950 MNXM12787 Protein-Red-Disulfides NA seed:cpd27953 MNXM12792 Prothrombin chebi:8583 MNXM12793 1,3,4,6,8,15-Hexahydroxy-10,13-dimethyl-dibenzo[a,o]perylene-7,16-dione C30H15O8 -3 503.4369 InChI=1S/C30H18O8/c1-9-3-11-19(13(31)5-9)29(37)25-17(35)7-15(33)23-24-16(34)8-18(36)26-28(24)22(21(11)27(23)25)12-4-10(2)6-14(32)20(12)30(26)38/h3-8,31-36H,1-2H3/p-3 Cc1cc(O)c2c(c1)c1c3c4cc(C)cc([O-])c4c(=O)c4c(O)cc([O-])c(c5c([O-])cc(O)c(c15)c2=O)c34 seed:cpd25733 YLILOANQCQKPOD-UHFFFAOYSA-K MNXM12795 pseudoisoeugenol C10H12O2 0 164.2011 InChI=1S/C10H12O2/c1-3-4-8-7-9(12-2)5-6-10(8)11/h3-7,11H,1-2H3/b4-3+ [H]\C(C)=C(\[H])c1cc(OC)ccc1O seed:cpd25911 CNTCZYAGRDSWBW-ONEGZZNKSA-N MNXM12796 Pseudomonas aeruginosa A-band lipopolysaccharide C189H341P9O127N8 0 NA seed:cpd17056 MNXM12797 Pseudomonas aeruginosa KDO-lipidA C88H157N2O32P2 0 NA seed:cpd17055 MNXM12798 Pseudomonas aeruginosa Lipid X C28H52NO12P 0 NA seed:cpd17069 MNXM12799 Pseudomonas aeruginosa LPS core precursor 3 + KDO2-lipidA C116H205N2O56P2 0 NA seed:cpd17060 MNXM12800 Pseudomonas aeruginosa LPS core precursor 4 + KDO2-lipidA C134H238N2O71P2 0 NA seed:cpd17061 MNXM12801 Pseudomonas aeruginosa LPS core precursor 5 + KDO2-lipidA C146H260N2O79P2 0 NA seed:cpd17062 MNXM12802 Pseudomonas aeruginosa LPS core precursor 6 + KDO2-lipidA C152H271N2O84P2 0 NA seed:cpd17063 MNXM12803 Pseudomonas aeruginosa LPS core precursor 7 + KDO2-lipidA C152H268N2O93P5 0 NA seed:cpd17064 MNXM12804 Pseudomonas Lipid A Disaccharide C56H103N2O20P 0 NA seed:cpd17067 MNXM12806 pseudopelletierine C9H16NO 1 154.2289 InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/p+1/t7-,8+ C[NH+]1[C@H]2CCC[C@@H]1CC(=O)C2 chebi:8607 RHWSKVCZXBAWLZ-OCAPTIKFSA-O MNXM12807 psilocybin C12H16N2O4P -1 283.2408 InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p-1 C[NH+](C)CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 chebi:8614 QVDSEJDULKLHCG-UHFFFAOYSA-M MNXM12808 PtsG-EIIBC NA seed:cpd16176 MNXM12809 PtsG-EIIBC-phosphate NA seed:cpd16175 MNXM12811 Polyvidone C6H13NOP2 0 177.121 InChI=1S/C6H13NOP2/c8-5-2-1-3-7(5)6(10)4-9/h6H,1-4,9-10H2 PCC(P)N1CCCC1=O hmdb:HMDB33843 LQIAZOCLNBBZQK-UHFFFAOYSA-N MNXM12813 pyochelin C14H15N2O3S2 -1 323.411 InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/p-1/t9-,10+,13?/m1/s1 [H][C@@]1(CSC(=N1)c1ccccc1O)C1SC[C@H](N1C)C([O-])=O chebi:29669 NYBZAGXTZXPYND-GDVCOKDOSA-M MNXM12816 a pyranoside C6H11O6R 0 OCC1OC(O[*])C(O)C(O)C1O chebi:75504 MNXM12817 pyrazinamide C5H5N3O 0 123.1127 InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9) NC(=O)c1cnccn1 chebi:45285 IPEHBUMCGVEMRF-UHFFFAOYSA-N MNXM12818 pyrazine-2-carboxylate C5H3N2O2 -1 123.0901 InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)/p-1 [O-]C(=O)c1cnccn1 chebi:71266 NIPZZXUFJPQHNH-UHFFFAOYSA-M MNXM12819 pyrazolidine C3H8N2 0 72.109 InChI=1S/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2 C1CNNC1 chebi:33138 USPWKWBDZOARPV-UHFFFAOYSA-N MNXM12820 Pyrene-1,2-oxide C16H10O 0 218.25 InChI=1S/C16H10O/c1-2-9-4-5-11-8-13-16(17-13)12-7-6-10(3-1)14(9)15(11)12/h1-8,13,16H O1C2C=c3ccc4cccc5ccc(C12)c3c45 chebi:81618 IRYBKFGKUNZRSI-UHFFFAOYSA-N MNXM12821 Pyrene-4,5-oxide C16H10O 0 218.25 InChI=1S/C16H10O/c1-3-9-7-8-10-4-2-6-12-14(10)13(9)11(5-1)15-16(12)17-15/h1-8,15-16H O1C2C1c1cccc3ccc4cccc2c4c13 chebi:81605 RJCXKHSGIOKCID-UHFFFAOYSA-N MNXM12823 pyrimidine 2'-deoxyriboside 5'-phosphate C9H12N2O6P -1 275.1757 InChI=1S/C9H13N2O6P/c12-7-4-9(11-3-1-2-10-6-11)17-8(7)5-16-18(13,14)15/h1-3,6-9,12H,4-5H2,(H-,13,14,15)/p-1/t7-,8+,9+/m0/s1 O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccnc1 chebi:8676 QDAORZZEZZMZPB-DJLDLDEBSA-M MNXM12828 pyrrocorphinate C42H42N6NiO14 913.526 InChI=1S/C42H48N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-16,19,21,23-24H,3-12,17-18H2,1-2H3,(H2,43,49)(H2,44,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-1;+1/b25-13-,29-14-,31-15-;/t19-,21-,23+,24+,41-,42-;/m0./s1/CRV:32.5,46-1; NA seed:cpd24795 NA MNXM12830 Pyruvate-dehydrogenase-dihydrolipoate C8H16OS2R 0 NA seed:cpd28012 MNXM12831 Pyruvate-dehydrogenases NA seed:cpd28014 MNXM12832 quercetin 3, 3', 4', 7-tetrasulfate C15H5O19S4 -5 617.452 InChI=1S/C15H10O19S4/c16-8-4-7(31-35(18,19)20)5-11-12(8)13(17)15(34-38(27,28)29)14(30-11)6-1-2-9(32-36(21,22)23)10(3-6)33-37(24,25)26/h1-5,16H,(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)/p-5 [O-]c1cc(OS([O-])(=O)=O)cc2oc(-c3ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c3)c(OS([O-])(=O)=O)c(=O)c12 metacyc:CPD-10894 OMQGPSILOWIPLU-UHFFFAOYSA-I MNXM12833 quercetin 3-O-(6-O-malonyl-beta-D-glucoside) C24H20O15 -2 548.4077 InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/p-2/t14-,18-,20+,21-,24+/m1/s1 O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@@H]1O chebi:32080 NBQPHANHNTWDML-UJKBSQBPSA-L MNXM12834 quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside] C26H27O16 -1 595.4835 InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/p-1/t13-,15-,17+,18-,20+,21-,24-,25+,26+/m1/s1 OC[C@H]1O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O chebi:32081 NKFZLEYLWAFYEH-CJNLAGEVSA-M MNXM12836 quercetin 3-O-rhamnoside-7-O-glucoside C27H29O16 -1 609.5101 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)43-25-19(34)16-13(31)5-10(40-27-23(38)21(36)18(33)15(7-28)42-27)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/p-1/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27+/m0/s1 C[C@@H]1O[C@@H](Oc2c(oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O chebi:133244 MCTZMXCUYPDYNE-AHHFARBASA-M MNXM12838 quercetin 4'-O-beta-D-glucopyranoside C21H19O12 -1 463.3689 InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/p-1/t13-,15-,17+,19-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2oc3cc([O-])cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:75839 OIUBYZLTFSLSBY-HMGRVEAOSA-M MNXM12839 quinolinate nucleotide C12H11NO11P -3 379 InChI=1S/C12H14NO11P/c14-8-6(4-23-25(20,21)22)24-10(9(8)15)13-3-1-2-5(11(16)17)7(13)12(18)19/h1-3,6,8-10,14-15H,4H2,(H3-,16,17,18,19,20,21,22)/CRV:13+1,22-1 NA seed:cpd28016 NA MNXM12840 R6coa hs XCO2C21H31N7O15P3S NA bigg:R6coa_hs MNXM12841 R-3-hydroxy-cis-vaccenoyl-ACPs C18H33O2SR NA seed:cpd28024 MNXM12842 R-3-hydroxyarachidoyl-ACPs NA seed:cpd28025 MNXM12843 R-3-hydroxycerotoyl-ACPs NA seed:cpd28027 MNXM12844 a (3R)-3-hydroxydodecanoyl-[acp] metacyc:R-3-hydroxydodecanoyl-ACPs MNXM12845 a (3R)-3-hydroxyhexanoyl-[acp] metacyc:R-3-hydroxyhexanoyl-ACPs MNXM12846 R-3-hydroxylignoceroyl-ACPs NA seed:cpd28028 MNXM12847 R-3-Hydroxypalmitoyl-ACPs C16H31O2SR NA seed:cpd28023 MNXM12848 R-3-hydroxypetroselinoyl-ACPs NA seed:cpd28029 MNXM12849 R-3-hydroxystearoyl-ACPs C18H35O2SR NA seed:cpd28030 MNXM12850 R.g.-Keto III C42H60O4 0 628.9234 InChI=1S/C42H60O4/c1-33(21-15-23-35(3)25-17-27-37(5)39(43)29-31-41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)40(44)30-32-42(9,10)46-12/h13-28H,29-32H2,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C(=O)CCC(C)(C)OC chebi:80415 YYCQFETXOGJFMD-IDPZBRFSSA-N MNXM12852 2-thioxo1,3-thiazolidine-4-carboxylate C4H4NO2S2 -1 162.211 InChI=1S/C4H5NO2S2/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/p-1 [O-]C(=O)C1CSC([S-])=[NH+]1 seed:cpd26628 SQUOCHQOQMZGQP-UHFFFAOYSA-M MNXM12859 Red-FADH2-Flavoproteins NA seed:cpd28055 MNXM12860 Red-FMNH2-Flavoproteins NA seed:cpd28056 MNXM12863 reduced 3-acetylpyridine adenine dinucleotide C22H29N6O14P2 -1 663.4455 InChI=1S/C22H30N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-3,5,8-9,11-13,15-18,21-22,30-33H,4,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/p-1/t11?,12-,13-,15-,16-,17-,18-,21-,22-/m1/s1 CC(=O)C1C=CC[N+](=C1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O metacyc:CPD0-1899 RGIBEPNCCNACDF-JQJQBVPMSA-M MNXM12867 reduced cytochrome P450 chebi:4058 MNXM12869 Reduced insulin C10H14N3O6R -2 NA seed:cpd16492 MNXM12874 Reduced-hydrogenase-3 NA seed:cpd28085 MNXM12877 Reduced-Rusticyanins NA seed:cpd28076 MNXM12878 Relaxed-DNAs NA seed:cpd28088 MNXM12879 chi,chi-carotene C40H48 0 528.8091 InChI=1S/C40H48/c1-29(17-13-19-31(3)21-25-39-27-23-33(5)35(7)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-26-40-28-24-34(6)36(8)38(40)10/h11-28H,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+ [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])c1ccc(C)c(C)c1C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])c1ccc(C)c(C)c1C seed:cpd22956 UKQDELXQDGFRFW-RIRRTMASSA-N MNXM12880 Retinal-IRBPs NA seed:cpd28093 MNXM12881 Retinaldehyde-binding-proteins NA seed:cpd28094 MNXM12882 Retinol-Binding-Proteins NA seed:cpd28097 MNXM12883 Rha-(a1,2)-Rha-(a1,3)-Rha-(a1,3)-Rha-(a1,3)-N-acetylglucosamine pyrophosphorylundecaprenol C88H156P6O39N4 0 NA seed:cpd17088 MNXM12884 Rha-(a1,3)-Rha-(a1,3)-Rha-(a1,3)-N-acetylglucosamine pyrophosphorylundecaprenol C82H143P5O32N4 0 NA seed:cpd17087 MNXM12885 Rha-(alpha1,3)-N-acetylglucosamine pyrophosphorylundecaprenol C70H117P3O18N4 0 NA seed:cpd17086 MNXM12887 isoorientin 2''-O-rhamnoside C27H29O15 -1 593.5107 InChI=1S/C27H30O15/c1-8-19(33)22(36)24(38)27(39-8)42-26-23(37)20(34)16(7-28)41-25(26)18-13(32)6-15-17(21(18)35)12(31)5-14(40-15)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-20,22-30,32-38H,7H2,1H3/p-1/t8-,16+,19-,20+,22+,23-,24+,25-,26+,27?/m0/s1 C[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O chebi:28596 IUYFTHKQEWZTHY-LQQQXCKLSA-M MNXM12888 schizokinen C16H27N4O9 -1 419.4075 InChI=1S/C16H28N4O9/c1-11(21)19(28)7-3-5-17-13(23)9-16(27,15(25)26)10-14(24)18-6-4-8-20(29)12(2)22/h27-29H,3-10H2,1-2H3,(H,17,23)(H,18,24)(H,25,26)/p-1 CC(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(C)=O)C([O-])=O chebi:84582 YILWWVUXGMGOAM-UHFFFAOYSA-M MNXM12889 RHODOPINAL GLUCOSIDE C46H66O7 0 731.012 InChI=1S/C46H66O7/c1-34(2)18-12-20-36(4)22-14-25-38(6)27-16-30-40(32-47)29-11-10-19-35(3)21-13-23-37(5)24-15-26-39(7)28-17-31-46(8,9)53-45-44(51)43(50)42(49)41(33-48)52-45/h10-16,18-27,29-30,41-45,47-51H,17,28,31-33H2,1-9H3/b11-10+,20-12+,21-13+,24-15+,25-14+,30-16+,35-19+,36-22+,37-23+,38-27+,39-26+,40-29-/t41-,42-,43+,44-,45+/m1/s1 [H]\C(C=C(C)C)=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/CO)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCCC(C)(C)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O chebi:45365 KKQLCQBTEUVHBX-NLSFUMMDSA-N MNXM12890 ribose-1-arsenate C5H9AsO8 -2 272.0429 InChI=1S/C5H11AsO8/c7-1-2-3(8)4(9)5(13-2)14-6(10,11)12/h2-5,7-9H,1H2,(H2,10,11,12)/p-2/t2-,3-,4-,5-/m1/s1 [H][C@]1(O)[C@@]([H])(O)[C@@]([H])(O[As]([O-])([O-])=O)O[C@]1([H])CO seed:cpd28038 RYJJOMQPAAUFBF-TXICZTDVSA-L MNXM12891 Rifamycin S C37H44NO12 -1 694.7453 InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c([O-])c3C chebi:34948 BTVYFIMKUHNOBZ-ODRIEIDWSA-M MNXM12892 Rifamycin-Cyc-Pentaketide-Acps NA seed:cpd28116 MNXM12893 Rifamycin-Tetraketide-Acps NA seed:cpd28117 MNXM12894 Rifamycin-Undecaketide-Acps NA seed:cpd28118 MNXM12897 RNA(circular) C10H16O12P2R2(C5H8O6PR)n chebi:8762 MNXM12898 RNA, Shewanella oneidensis MR-1 C950H1073N373O700P100 31995 NA seed:cpd17035 MNXM12900 roseoflavin C18H22N5O6 -1 404.3977 InChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/p-1/t12-,13+,15-/m0/s1 CN(C)c1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3nc(=O)[n-]c(=O)c3nc2cc1C chebi:136521 IGQLDUYTWDABFK-GUTXKFCHSA-M MNXM12901 RPB-Retinol NA seed:cpd28052 MNXM12903 Rutacridone C19H17NO3 0 307.3432 InChI=1S/C19H17NO3/c1-10(2)15-8-12-16(23-15)9-14(21)17-18(12)20(3)13-7-5-4-6-11(13)19(17)22/h4-7,9,15,21H,1,8H2,2-3H3 CC(=C)C1Cc2c(O1)cc(O)c1c2n(C)c2ccccc2c1=O chebi:8917 FHAGACMCMQYSNX-UHFFFAOYSA-N MNXM12905 S-(1,2-Dichlorovinyl)glutathione C12H16Cl2N3O6S -1 401.243 InChI=1S/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/p-1/b8-3-/t6-,7-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CS\C(Cl)=C/Cl)C(=O)NCC([O-])=O)C([O-])=O chebi:34957 IXARYIJEQUJTIZ-KWRIXSAHSA-M MNXM12906 S-(2,2-Dichloro-1-hydroxy)ethyl glutathione C12H18Cl2N3O7S -1 419.259 InChI=1S/C12H19Cl2N3O7S/c13-9(14)12(24)25-4-6(10(21)16-3-8(19)20)17-7(18)2-1-5(15)11(22)23/h5-6,9,12,24H,1-4,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/p-1/t5-,6-,12?/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSC(O)C(Cl)Cl)C(=O)NCC([O-])=O)C([O-])=O chebi:34958 RULDRNMMLPUXQI-LBHDVABESA-M MNXM12907 2,4-dinitrophenyl-S-glutathione C16H18N5O10S -1 472.407 InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-1/t9-,10-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC([O-])=O)C([O-])=O chebi:133977 FXEUKVKGTKDDIQ-UWVGGRQHSA-M MNXM12908 S-(2-Chloroacetyl)glutathione C12H17ClN3O7S -1 382.798 InChI=1S/C12H18ClN3O7S/c13-3-10(20)24-5-7(11(21)15-4-9(18)19)16-8(17)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,17)(H,18,19)(H,22,23)/p-1/t6-,7-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)CCl)C(=O)NCC([O-])=O)C([O-])=O chebi:34959 QJDRMMRBPVHMAD-BQBZGAKWSA-M MNXM12909 S-(2-Hydroxyethyl)-N-acetyl-L-cysteine C7H12NO4S -1 206.24 InChI=1S/C7H13NO4S/c1-5(10)8-6(7(11)12)4-13-3-2-9/h6,9H,2-4H2,1H3,(H,8,10)(H,11,12)/p-1/t6-/m0/s1 CC(=O)N[C@@H](CSCCO)C([O-])=O chebi:34960 NAYOYSKSFGMFOB-LURJTMIESA-M MNXM12910 S-5-methylthiopentylhydroximoyl-L-cysteine C9H18N2O3S2 0 266.381 InChI=1S/C9H18N2O3S2/c1-15-5-3-2-4-8(11-14)16-6-7(10)9(12)13/h7,14H,2-6,10H2,1H3,(H,12,13)/b11-8- CSCCCC\C(SCC([NH3+])C([O-])=O)=N\O seed:cpd26631 LOOVXQAHWKSBOP-FLIBITNWSA-N MNXM12911 S-6-methylthiohexylhydroximoyl-L-cysteine C10H20N2O3S2 0 280.407 InChI=1S/C10H20N2O3S2/c1-16-6-4-2-3-5-9(12-15)17-7-8(11)10(13)14/h8,15H,2-7,11H2,1H3,(H,13,14)/b12-9- CSCCCCC\C(SCC([NH3+])C([O-])=O)=N\O seed:cpd26632 ZCCQXWKOMFKYNA-XFXZXTDPSA-N MNXM12912 S-7-methylthioheptylhydroximoyl-L-cysteine C11H22N2O3S2 0 294.434 InChI=1S/C11H22N2O3S2/c1-17-7-5-3-2-4-6-10(13-16)18-8-9(12)11(14)15/h9,16H,2-8,12H2,1H3,(H,14,15)/b13-10-/t9-/m0/s1 [H][C@]([NH3+])(CS\C(CCCCCCSC)=N/O)C([O-])=O seed:cpd26633 GZRUEMAXFZIEER-FWSONLODSA-N MNXM12913 S-8-methylthiooctylhydroximoyl-L-cysteine C12H24N2O3S2 0 308.461 InChI=1S/C12H24N2O3S2/c1-18-8-6-4-2-3-5-7-11(14-17)19-9-10(13)12(15)16/h10,17H,2-9,13H2,1H3,(H,15,16)/b14-11- CSCCCCCCC\C(SCC([NH3+])C([O-])=O)=N\O seed:cpd26634 WRJULZYRRYOGJO-KAMYIIQDSA-N MNXM12914 S-9-methylthiononylhydroximoyl-L-cysteine C13H26N2O3S2 0 322.487 InChI=1S/C13H26N2O3S2/c1-19-9-7-5-3-2-4-6-8-12(15-18)20-10-11(14)13(16)17/h11,18H,2-10,14H2,1H3,(H,16,17)/b15-12- CSCCCCCCCC\C(SCC([NH3+])C([O-])=O)=N\O seed:cpd26635 OKZTWSCTVDMBGE-QINSGFPZSA-N MNXM12915 S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine C12H15N6O4S -1 339.351 InChI=1S/C12H16N6O4S/c1-6(19)15-7(11(21)22)4-23-3-2-18-5-14-9-8(18)10(20)17-12(13)16-9/h5,7H,2-4H2,1H3,(H,15,19)(H,21,22)(H3,13,16,17,20)/p-1/t7-/m0/s1 CC(=O)N[C@@H](CSCCn1cnc2nc(N)[nH]c(=O)c12)C([O-])=O chebi:34964 QTHQULFDYKSQCN-ZETCQYMHSA-M MNXM12917 S-nitrosoglutathione C10H15N4O7S -1 335.314 InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-1/t5-,6-/m0/s1 [NH3+][C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC([O-])=O)C([O-])=O chebi:50091 HYHSBSXUHZOYLX-WDSKDSINSA-M MNXM12918 S-nitrosomycothiol C17H29N3O13S 0 515.489 InChI=1S/C17H29N3O13S/c1-4(22)18-5(3-34-20-31)16(30)19-7-9(24)8(23)6(2-21)32-17(7)33-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,18,22)(H,19,30)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 CC(=O)N[C@@H](CSN=O)C(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O chebi:59637 SRWNXRWNXKQRNS-FQBKTPCVSA-N MNXM12919 S-Palmitoylprotein C20H36N2O3SR2 0 CCCCCCCCCCCCCCCC(=O)SC[C@H](NC([*])=O)C(=O)N[*] chebi:80958 MNXM12920 S-Substituted-Glutamyl-Cysteine NA seed:cpd28139 MNXM12921 2-O-beta-glucopyranosylsalicylic acid C13H15O8 -1 299.2539 InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1 [H][C@]1(CO)O[C@@]([H])(Oc2ccccc2C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd23500 TZPBMNKOLMSJPF-BZNQNGANSA-M MNXM12923 scyllo-inositol C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6- O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O chebi:10642 CDAISMWEOUEBRE-CDRYSYESSA-N MNXM12925 sedoheptulose 1-phosphate C7H13O10P -2 288.147 InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h3,5-9,11-13H,1-2H2,(H2,14,15,16)/p-2/t3-,5-,6-,7-/m1/s1 [H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP([O-])([O-])=O chebi:9082 JPTRNFAYXMBCLJ-SHUUEZRQSA-L MNXM12926 Selenocysteine selenate C3H7NO4Se 2 200 NA seed:cpd03403 MNXM12928 selenocystine C6H12N2O4Se2 0 334.09 InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) [NH3+]C(C[Se][Se]CC([NH3+])C([O-])=O)C([O-])=O chebi:28553 JULROCUWKLNBSN-UHFFFAOYSA-N MNXM12929 Selenohomocystine C8H16N2O4Se2 0 362.14 InChI=1S/C8H16N2O4Se2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1 [H][C@]([NH3+])(CC[Se][Se]CC[C@]([H])([NH3+])C([O-])=O)C([O-])=O chebi:27461 NBQXBIDZPLKFHR-WDSKDSINSA-N MNXM12933 serinol phosphate C3H9NO5P -1 170.0816 InChI=1S/C3H10NO5P/c4-3(1-5)2-9-10(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)/p-1 [NH3+]C(CO)COP([O-])([O-])=O seed:cpd23322 WDWYJNPKBKWDBL-UHFFFAOYSA-M MNXM12934 serpentine C21H21N2O3 1 349.4025 InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16+/m0/s1 [H][C@]12C[n+]3ccc4c([nH]c5ccccc45)c3C[C@]1([H])C(=CO[C@H]2C)C(=O)OC chebi:9119 WYTGDNHDOZPMIW-VBNZEHGJSA-O MNXM12935 Shikonin C16H16O5 0 288.2952 InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1 CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O chebi:81068 NEZONWMXZKDMKF-SNVBAGLBSA-N MNXM12936 Short-Heparan-Fragments NA seed:cpd28173 MNXM12937 ST antigen C25H40N2O18X -1 NA bigg:sT_antigen MNXM12938 Sialyl-Tn antigen NA seed:cpd21528 MNXM12939 silver atom Ag 0 107.8682 InChI=1S/Ag [Ag] chebi:30512 BQCADISMDOOEFD-UHFFFAOYSA-N MNXM12941 sinigrin C10H16NO9S2 -1 358.366 InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1 OC[C@H]1O[C@@H](S\C(CC=C)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:79317 PHZOWSSBXJXFOR-GLVDENFASA-M MNXM12942 siroamide C42H40N5O15 -7 854.7953 InChI=1S/C42H47N5O15/c1-41(17-33(43)48)24(6-10-37(55)56)30-16-32-42(2,18-40(61)62)23(5-9-36(53)54)29(46-32)14-27-21(11-38(57)58)19(3-7-34(49)50)25(44-27)13-26-20(4-8-35(51)52)22(12-39(59)60)28(45-26)15-31(41)47-30/h13-16,22-24,46H,3-12,17-18H2,1-2H3,(H2,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b25-13-,29-14-,31-15-,32-16-/t22?,23-,24-,41+,42+/m1/s1 [H]\C1=C2\N\C(=C([H])/C3=N/C(=C([H])\C4=NC(\C([H])=C5/N=C1C(CC([O-])=O)=C5CCC([O-])=O)=C(CCC([O-])=O)C4([H])CC([O-])=O)/[C@@](C)(CC([O-])=[NH2+])[C@]3([H])CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@]2([H])CCC([O-])=O seed:cpd24962 PGNMIRINGBSZCH-KMUHVUDKSA-G MNXM12943 Sirochlorin C42H39N4O16 -7 855 NA seed:cpd15658 MNXM12944 Skimmianine C14H13NO4 0 259.2573 InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 COc1ccc2c(OC)c3ccoc3nc2c1OC chebi:9172 SLSIBLKBHNKZTB-UHFFFAOYSA-N MNXM12949 spectinomycin(2+) C14H25N2O7 1 333.357 InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/p+1/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 [H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@@H]1[C@@H](NC)[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]1O2 chebi:77315 UNFWWIHTNXNPBV-WXKVUWSESA-O MNXM12950 a sphingoid 1-phosphate C3H8NO5PR -1 [NH3+][C@@H](COP([O-])([O-])=O)[C@H](O)[*] chebi:76941 MNXM12952 Sphondin C12H8O4 0 216.1895 InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3 COc1cc2ccc(=O)oc2c2ccoc12 chebi:81486 DLCJNIBLOSKIQW-UHFFFAOYSA-N MNXM12953 Strch2 C18H32O16 0 NA bigg:strch2 NA MNXM12955 Strdnc C18H27O2 -1 NA bigg:strdnc NA MNXM12956 steroid ester chebi:47880 MNXM12957 steroid lactone chebi:26766 MNXM12958 Stevioside C38H60O18 0 804.8722 InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 [H][C@@]12CC[C@@]3(C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:9271 UEDUENGHJMELGK-HYDKPPNVSA-N MNXM12961 Strictosamide C26H30N2O8 0 498.525 InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1 [H][C@@]12C[C@]3([H])C(=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]3([H])C=C)C(=O)N1CCc1c2[nH]c2ccccc12 chebi:80684 LBRPLJCNRZUXLS-IUNANRIWSA-N MNXM12962 Strigolactone ABC-rings C14H18O3 0 234.2909 InChI=1S/C14H18O3/c1-14(2)5-3-4-8-6-9-10(7-15)13(16)17-12(9)11(8)14/h7,9,12,15H,3-6H2,1-2H3/b10-7+/t9-,12+/m1/s1 CC1(C)CCCC2=C1[C@H]1OC(=O)\C(=C\O)[C@H]1C2 chebi:81465 UTOQMVIHBGIRGU-DTHKZTQTSA-N MNXM12963 strychnine C21H23N2O2 1 335.419 InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/p+1/t13-,16-,17-,19-,20-,21+/m0/s1 [H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6c7ccccc7[C@@]1(CC[NH+]2C4)[C@]6([H])[C@@]35[H] chebi:28973 QMGVPVSNSZLJIA-FVWCLLPLSA-O MNXM12964 octanedioate C8H12O4 -2 172.1796 InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2 [O-]C(=O)CCCCCCC([O-])=O chebi:76282 TYFQFVWCELRYAO-UHFFFAOYSA-L MNXM12965 Succinic aldehyde C4H6O2 0 86.0892 InChI=1S/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2 O=CCCC=O chebi:80762 PCSMJKASWLYICJ-UHFFFAOYSA-N MNXM12966 2-({5-cyano-7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-[(phosphonatooxy)methyl]cyclopentyl]-3H,4H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)butanedioate C16H14N5O11P -4 483.2852 InChI=1S/C16H18N5O11P/c17-2-6-3-21(15-12(25)11(24)8(32-15)4-31-33(28,29)30)14-10(6)13(18-5-19-14)20-7(16(26)27)1-9(22)23/h3,5,7-8,11-12,15,24-25H,1,4H2,(H,22,23)(H,26,27)(H,18,19,20)(H2,28,29,30)/p-4/t7?,8-,11-,12-,15+/m1/s1 [H]C(CC([O-])=O)(Nc1ncnc2n(cc(C#N)c12)[C@@]1([H])O[C@]([H])(COP([O-])([O-])=O)[C@@]([H])(O)[C@@]1([H])O)C([O-])=O seed:cpd23737 MQSLUNXYBIVDLF-NRRWQYMBSA-J MNXM12967 Nrpphrsf C8H11NO6S 0 NA bigg:nrpphrsf NA MNXM12970 Sulfur-Carrier-Proteins-ThiI NA seed:cpd28205 MNXM12975 syringate C9H9O5 -1 197.1653 InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)/p-1 COc1cc(cc(OC)c1O)C([O-])=O chebi:132111 JMSVCTWVEWCHDZ-UHFFFAOYSA-M MNXM12981 Teichoic-P-Gro NA seed:cpd28246 MNXM12982 Teichoic-P-Gro-Glc NA seed:cpd28247 MNXM12983 eugeniin C41H29O26 -1 937.6539 InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/p-1/t23-,33-,34+,35-,41+/m1/s1 Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c([O-])c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 chebi:4916 JCGHAEBIBSEQAD-UUUCSUBKSA-M MNXM12985 Tststerones C19H27O5S -1 NA bigg:tststerones NA MNXM12987 tetra-methyl-lignoceric-acid C28H55O2 -1 423 NA seed:cpd16977 MNXM12988 tetracenomycin B2 C22H16O8 0 408.3576 InChI=1S/C22H16O8/c1-8-15-9(5-13(23)16(8)22(28)30-3)4-11-18(20(15)26)21(27)17-12(19(11)25)6-10(29-2)7-14(17)24/h4-7,23-24,26H,1-3H3 COC(=O)c1c(O)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C chebi:32199 IPQJRJBZGLDTMW-UHFFFAOYSA-N MNXM12989 tetracenomycin C C23H20O11 0 472.3983 InChI=1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1 COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(O)C(=O)C=C(OC)[C@@H](O)[C@]4(O)C(=O)c3cc2cc1OC chebi:9470 ULHJWHCSSAEMLW-UEVCKROQSA-N MNXM12990 tetracenomycin D3 methyl ester C21H13O8 -1 393.3237 InChI=1S/C21H14O8/c1-7-14-8(4-12(23)15(7)21(28)29-2)3-10-17(19(14)26)20(27)16-11(18(10)25)5-9(22)6-13(16)24/h3-6,22-24,26H,1-2H3/p-1 COC(=O)c1c(O)cc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c2c1C chebi:32203 RQYUIUSZANHVJK-UHFFFAOYSA-M MNXM12991 tetracenomycin F1 methyl ester C21H16O7 0 380.3475 InChI=1S/C21H16O7/c1-8-15-11(6-13(23)16(8)21(27)28-2)4-9-3-10-5-12(22)7-14(24)17(10)20(26)18(9)19(15)25/h4-7,22-25H,3H2,1-2H3 COC(=O)c1c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c2c1C chebi:32206 FHUWFKLKKCQTOL-UHFFFAOYSA-N MNXM12992 tetracenomycin M C19H15O7 -1 355.3187 InChI=1S/C19H16O7/c1-19(26)6-9(21)2-7-3-10-14(18(25)15(7)19)17(24)13-11(16(10)23)4-8(20)5-12(13)22/h3-5,9,20-22,25-26H,2,6H2,1H3/p-1 CC1(O)CC(O)Cc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12 chebi:32208 WBICYHCOBLVBMM-UHFFFAOYSA-M MNXM12994 2,3,5,6-tetrachloro-1,4-benzoquinone C6Cl4O2 0 245.875 InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11 ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O chebi:36703 UGNWTBMOAKPKBL-UHFFFAOYSA-N MNXM12995 tetrachloro-cis,cis-muconic acid C6Cl4O4 -2 277.875 InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/p-2/b3-1-,4-2- [O-]C(=O)C(\Cl)=C(\Cl)/C(/Cl)=C(/Cl)C([O-])=O chebi:26887 OPEJMVTXTHBTBS-CCAGOZQPSA-L MNXM12996 Tethex3 C24H35O2 -1 NA bigg:tethex3 NA MNXM12997 Tetpent3 C24H37O2 -1 NA bigg:tetpent3 NA MNXM12998 Tetpent6 C24H37O2 -1 NA bigg:tetpent6 NA MNXM12999 Tettet6 C24H39O2 -1 NA bigg:tettet6 NA MNXM13000 (15Z)-tetracosenoyl-CoA C45H76N7O17P3S -4 1112.11 InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b12-11-/t34-,38-,39-,40+,44-/m1/s1 CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:74128 QHZAQVTVYPHLKK-YVBAAGQKSA-J MNXM13002 tetradecanal C14H28O 0 212.3715 InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3 [H]C(=O)CCCCCCCCCCCCC chebi:84067 UHUFTBALEZWWIH-UHFFFAOYSA-N MNXM13003 tetradecanoyl-9-ene-acid 0 NA seed:cpd16829 MNXM13004 Tetrahydroalstonine C21H25N2O3 1 353.4343 InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16-,19-/m0/s1 [H][C@@]12C[C@]3([H])C(=CO[C@@H](C)[C@]3([H])C[NH+]1CCc1c2[nH]c2ccccc12)C(=O)OC chebi:9479 GRTOGORTSDXSFK-DLLGKBFGSA-O MNXM13006 tetrahydrogeranylgeranyl-bacteriochlorophyll a C55H72MgN4O6 909.502 NA seed:cpd25558 MNXM13007 tetrahydrogeranylgeranyl-bacteriopheophytin C55H73N4O6 -1 885 InChI=1S/C55H73N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h17,25,27-29,31-32,34-35,39-40,57,59H,13-16,18-24,26H2,1-12H3/q-1/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t31?,32?,34?,35-,39?,40-/m0/s1/CRV:51-1 NA seed:cpd25565 NA MNXM13008 tetrahydrogeranylgeranyl chlorophyll a C55H69MgN4O5 -1 890.466 InChI=1S/C55H70N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,26,28-30,32-33,37,41H,1,14-17,19-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-2;+2/p-1/b34-26+;/t32-,33-,37+,41+;/m1./s1 CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C-](C(=O)OC)C6=c31 metacyc:CPD-7006 NVDIDZKEPDPXJJ-ONWAGYJKSA-M MNXM13009 Tetrahydroharmine C13H17N2O 1 217.2863 InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/p+1/t8-/m1/s1 COc1ccc2c3CC[NH2+][C@H](C)c3[nH]c2c1 chebi:9485 ZXLDQJLIBNPEFJ-MRVPVSSYSA-O MNXM13010 tetramycolyl hexaarabinoside (tdm1 + tdm2 +tre) (Mtb) C360H684O40 0 5644 NA seed:cpd16044 MNXM13011 tetramycolyl hexaarabinoside (tdm1 + tdm3 + tre) (Mtb) C362H688O40 0 5672 NA seed:cpd16045 MNXM13012 tetramycolyl hexaarabinoside (tdm1 + tdm4 + tre) (Mtb) C362H686O39 0 5654 NA seed:cpd16046 MNXM13013 tetramycolyl hexaarabinoside (tdm2 + tdm3 + tre) (Mtb) C362H690O41 0 5690 NA seed:cpd16047 MNXM13014 tetramycolyl hexaarabinoside (tdm2 + tdm4 + tre) (Mtb) C362H688O40 0 5672 NA seed:cpd16048 MNXM13015 tetramycolyl hexaarabinoside (tdm3 + tdm4 + tre) (Mtb) C364H692O40 0 5700 NA seed:cpd16049 MNXM13016 tetramycolyl-hexaarabinoside--tdm1--tdm2-tre---Mtb C368H706O41 0 5778 NA seed:cpd16992 MNXM13017 tetramycolyl-hexaarabinoside--tdm1--tdm3--tre---Mtb C365H698O41 0 5734 NA seed:cpd16993 MNXM13018 tetramycolyl-hexaarabinoside--tdm1--tdm4--tre---Mtb C367H702O41 0 5762 NA seed:cpd16994 MNXM13019 tetramycolyl-hexaarabinoside--tdm2--tdm3--tre---Mtb C367H702O41 0 5762 NA seed:cpd16995 MNXM13020 tetramycolyl-hexaarabinoside--tdm2--tdm4--tre---Mtb C369H706O41 0 5790 NA seed:cpd16996 MNXM13021 tetramycolyl-hexaarabinoside--tdm3--tdm4--tre---Mtb C366H698O41 0 5746 NA seed:cpd16997 MNXM13022 thaliandiol C30H46OR4 0 [H][C@@]12C([*])C([*])C3=C(C([*])C([*])[C@]3(C)[C@H](C)CC\C=C(/C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2(C)C chebi:73157 MNXM13023 Thermobiszeaxanthin (CH2)n2(CH2)n1C66H100O14 0 InChI=1S/C68H104O14/c1-43(2)23-15-19-31-57(69)77-41-55-59(71)61(73)63(75)65(81-55)79-51-37-49(9)53(67(11,12)39-51)35-33-47(7)29-21-27-45(5)25-17-18-26-46(6)28-22-30-48(8)34-36-54-50(10)38-52(40-68(54,13)14)80-66-64(76)62(74)60(72)56(82-66)42-78-58(70)32-20-16-24-44(3)4/h17-18,21-22,25-30,33-36,43-44,51-52,55-56,59-66,71-76H,15-16,19-20,23-24,31-32,37-42H2,1-14H3/b18-17+,27-21+,28-22+,35-33+,36-34+,45-25+,46-26+,47-29+,48-30+/t51-,52-,55-,56-,59-,60-,61+,62+,63-,64-,65?,66?/m1/s1 CC(C)CCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@H](CC3(C)C)OC3O[C@H](COC(=O)CCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80228 ZYYDXCYBBKREKA-VIKMFZHKSA-N MNXM13024 Thermocryptoxanthin-11 C57H86O7 0 883.2885 InChI=1S/C57H86O7/c1-40(2)23-16-14-13-15-17-31-51(58)62-39-50-52(59)53(60)54(61)55(64-50)63-47-37-46(8)49(57(11,12)38-47)35-33-44(6)29-21-27-42(4)25-19-18-24-41(3)26-20-28-43(5)32-34-48-45(7)30-22-36-56(48,9)10/h18-21,24-29,32-35,40,47,50,52-55,59-61H,13-17,22-23,30-31,36-39H2,1-12H3/b19-18+,26-20+,27-21+,34-32+,35-33+,41-24+,42-25+,43-28+,44-29+/t47-,50-,52-,53+,54-,55?/m1/s1 CC(C)CCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80202 AOPPEYCPJLSBEA-XCPACDMKSA-N MNXM13025 Thermocryptoxanthin-13 C59H90O7 0 911.3417 InChI=1S/C59H90O7/c1-42(2)25-18-16-14-13-15-17-19-33-53(60)64-41-52-54(61)55(62)56(63)57(66-52)65-49-39-48(8)51(59(11,12)40-49)37-35-46(6)31-23-29-44(4)27-21-20-26-43(3)28-22-30-45(5)34-36-50-47(7)32-24-38-58(50,9)10/h20-23,26-31,34-37,42,49,52,54-57,61-63H,13-19,24-25,32-33,38-41H2,1-12H3/b21-20+,28-22+,29-23+,36-34+,37-35+,43-26+,44-27+,45-30+,46-31+/t49-,52-,54-,55+,56-,57?/m1/s1 CC(C)CCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80203 JEEGARLDXJKPPW-LTDAZHCASA-N MNXM13026 Thermocryptoxanthin-15 C61H94O7 0 939.3949 InChI=1S/C61H94O7/c1-44(2)27-20-18-16-14-13-15-17-19-21-35-55(62)66-43-54-56(63)57(64)58(65)59(68-54)67-51-41-50(8)53(61(11,12)42-51)39-37-48(6)33-25-31-46(4)29-23-22-28-45(3)30-24-32-47(5)36-38-52-49(7)34-26-40-60(52,9)10/h22-25,28-33,36-39,44,51,54,56-59,63-65H,13-21,26-27,34-35,40-43H2,1-12H3/b23-22+,30-24+,31-25+,38-36+,39-37+,45-28+,46-29+,47-32+,48-33+/t51-,54-,56-,57+,58-,59?/m1/s1 CC(C)CCCCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80204 RDUYXVUZPBWYNT-ISSZXRGHSA-N MNXM13028 Thi-S NA seed:cpd28253 MNXM13030 thioacrolein C3H4S 0 72.129 InChI=1S/C3H4S/c1-2-3-4/h2-3H,1H2 [H]C(=C)C([H])=S chebi:59787 GPRPXLGCWOJFQZ-UHFFFAOYSA-N MNXM13031 Thiobenzamide C7H7NS 0 137.202 InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) NC(=S)c1ccccc1 chebi:80418 QIOZLISABUUKJY-UHFFFAOYSA-N MNXM13032 Thiocarboxylated-MPT-synthases NA seed:cpd28260 MNXM13033 thiodiacetic acid C4H4O4S -2 148.138 InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2 [O-]C(=O)CSCC([O-])=O chebi:35012 UVZICZIVKIMRNE-UHFFFAOYSA-L MNXM13037 Thiourocanic acid C6H5N2O2S -1 169.182 InChI=1S/C6H6N2O2S/c9-5(10)2-1-4-3-7-6(11)8-4/h1-3H,(H,9,10)(H2,7,8,11)/p-1/b2-1+ [O-]C(=O)\C=C\c1c[nH]c(=S)[nH]1 chebi:9572 ZBKFFCZXHBPGFK-OWOJBTEDSA-M MNXM13038 Thrombin chebi:9574 MNXM13039 Thymine dimer C30H39N4O25P4R2 -5 [H]O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]2O[C@@H]1COP([O-])(=O)O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O)N1C(=O)NC(=O)[C@@]3(C)[C@]1([H])[C@@]1([H])N2C(=O)NC(=O)[C@@]31C chebi:81145 MNXM13040 Thyroglobulin dehydroalanine C4H4N2O2R2 0 [*]NC(=O)C(=C)NC([*])=O chebi:80694 MNXM13041 Thyroglobulin-L-thyroxines NA seed:cpd28268 MNXM13042 Thyroglobulin triiodothyronine C16H11I3N2O4R2 0 Oc1ccc(Oc2c(I)cc(C[C@H](NC([*])=O)C(=O)N[*])cc2I)cc1I chebi:80690 MNXM13043 L-thyronine C15H15NO4 0 273.2839 InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 [NH3+][C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C([O-])=O chebi:30662 KKCIOUWDFWQUBT-AWEZNQCLSA-N MNXM13044 tigyl-CoA NA seed:cpd16123 MNXM13045 Tmndnc C20H29O2 -1 NA bigg:tmndnc NA MNXM13046 TNF-alpha NA seed:cpd28227 MNXM13048 LSM-6471 C27H46NO2 1 416.6591 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/p+1/t16?,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CCC(C)C[NH2+]1 chebi:95189 XYNPYHXGMWJBLV-NYAPYGRYSA-O MNXM13049 toyocamycin C12H13N5O4 0 291.2627 InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1 Nc1ncnc2n(cc(C#N)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chebi:134606 XOKJUSAYZUAMGJ-WOUKDFQISA-N MNXM13050 toyocamycin phosphate C12H12N5O7P -2 369.2278 InChI=1S/C12H14N5O7P/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h2,4,6,8-9,12,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/p-2/t6-,8-,9-,12+/m1/s1 [H][C@]1(COP([O-])([O-])=O)O[C@]([H])(n2cc(C#N)c3c(N)ncnc23)[C@]([H])(O)[C@]1([H])O seed:cpd23738 GLYAMNXJUPATCT-PPSWKLDYSA-L MNXM13051 TPEP C6H7N3O4R3 -1 NA seed:cpd11646 MNXM13052 trans,cis-hexadec-2,7-enoyl-acp NA seed:cpd16619 MNXM13053 trans,cis-hexadec-2,7-enoyl-coa NA seed:cpd16620 MNXM13055 trans,cis-octadec-2,9-enoyl-acp NA seed:cpd16630 MNXM13056 trans,cis-octadec-2,9-enoyl-coa NA seed:cpd16631 MNXM13057 trans,cis-tetradec-2,4-enoyl-acp NA seed:cpd16610 MNXM13058 trans,cis-tetradec-2,4-enoyl-coa NA seed:cpd16611 MNXM13059 trans,trans-hex-2,4-enoyl-coa NA seed:cpd16645 MNXM13060 a trans-methoxy-C60-meroacyl-[acp] NA seed:cpd28603 MNXM13069 trans-2,4-C14-CoA 0 NA seed:cpd16865 MNXM13070 trans-2,4-C16-CoA 0 NA seed:cpd16866 MNXM13071 trans-2,4-C18-CoA 0 NA seed:cpd16867 MNXM13072 trans-2-C141-CoA 0 NA seed:cpd16833 MNXM13073 trans-2-C161-CoA 0 NA seed:cpd16835 MNXM13074 trans-2-C181-CoA 0 NA seed:cpd16837 MNXM13075 trans-2-C20-CoA 0 NA seed:cpd16838 MNXM13076 trans-2-C22-CoA 0 NA seed:cpd16839 MNXM13077 trans-2-C24-CoA 0 NA seed:cpd16840 MNXM13078 trans-2-C26-CoA 0 NA seed:cpd16841 MNXM13079 trans-2-cis-5-dienoyl-CoA NA seed:cpd28604 MNXM13080 trans-2-hexenol C6H12O 0 100.1589 InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+ [H]\C(CO)=C(\[H])CCC seed:cpd28229 ZCHHRLHTBGRGOT-SNAWJCMRSA-N MNXM13081 (2E)-5-isopropyl-2-methylhexa-2,5-dienal C10H16O 0 152.2334 InChI=1S/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5+ CC(C)C(=C)C\C=C(/C)C=O chebi:27049 KDMDLRXLBMMBSU-WEVVVXLNSA-N MNXM13082 T2m26dcoa C31H46N7O17P3S -4 NA bigg:t2m26dcoa NA MNXM13083 a trans-keto-C61-meroacyl-[acp] NA seed:cpd28605 MNXM13085 trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene C20H18O2 0 290.3557 InChI=1S/C20H18O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,18,20-22H,1-2H3/t18-,20-/m0/s1 Cc1c2ccccc2c(C)c2c3C=C[C@H](O)[C@@H](O)c3ccc12 chebi:82518 YZIIKMBFHLJAFT-ICSRJNTNSA-N MNXM13086 trans-3,5-C14-CoA 0 NA seed:cpd16868 MNXM13087 trans-3,5-C16-CoA 0 NA seed:cpd16869 MNXM13088 trans-3,5-C18-CoA 0 NA seed:cpd16870 MNXM13089 trans-3-C14-CoA 0 NA seed:cpd16844 MNXM13090 trans-3-C16-CoA 0 NA seed:cpd16845 MNXM13091 trans-3-C18-CoA 0 NA seed:cpd16846 MNXM13092 (3E,5Z)-dienoyl-CoA C27H37N7O17P3SR -4 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\C=C/[*] chebi:85110 MNXM13093 trans-3-hydroxyhex-4-enoyl-coa NA seed:cpd16646 MNXM13094 trans-3-oxohex-4-enoyl-coa C6H5O6 -3 173 NA seed:cpd16647 MNXM13095 trans-7-carboxyhept-2-enoyl-coa C30H41N7O19P3S -3 928 NA seed:cpd16649 MNXM13096 trans-9-carboxynon-2-enoyl-coa NA seed:cpd16604 MNXM13097 trans-but-2-enoyl-ACP 0 NA seed:cpd16847 MNXM13098 trans-cyclopropane-keto-meroacid-1-ACP C71H135N2O9PRS -1 NA seed:cpd16986 MNXM13099 trans-cyclopropane-keto-meroacid-1-AMP C70H127N5O9P -1 1212 NA seed:cpd16987 MNXM13100 trans-cyclopropane-keto-meroacid-1-mycolate-ppm C97H186O15P2 -2 1652 NA seed:cpd16983 MNXM13101 trans-cyclopropane-methoxy-meroacid-1-ACP C72H139N2O9PRS -1 NA seed:cpd16999 MNXM13102 trans-cyclopropane-methoxy-meroacid-1-AMP C71H131N5O9P -1 1228 NA seed:cpd17000 MNXM13103 trans-cyclopropane-methoxy-meroacid-1-mycolate-ppm C98H190O15P2 -2 1668 NA seed:cpd16989 MNXM13104 a trans-delta18-37-hydroxy-38-methyl-C58:1-[acp] NA seed:cpd28607 MNXM13105 a trans-delta2-cis,cis-delta11,23-C42:3-[acp] NA seed:cpd28617 MNXM13106 a trans-delta2-cis,cis-delta11,29-C48:3-[acp] NA seed:cpd28618 MNXM13107 a trans-delta2-cis,cis-delta13,25-C44:3-[acp] NA seed:cpd28619 MNXM13108 a trans-delta2-cis,cis-delta13,31-C50:3-[acp] NA seed:cpd28620 MNXM13109 a trans-delta2-cis,cis-delta15,27-C46:3-[acp] NA seed:cpd28621 MNXM13110 a trans-delta2-cis,cis-delta15,33-C52:3-[acp] NA seed:cpd28622 MNXM13111 a trans-delta2-cis,cis-delta17,29-C48:3-[acp] NA seed:cpd28623 MNXM13112 a trans-delta2-cis,cis-delta17,35-C54:3-[acp] NA seed:cpd28624 MNXM13113 a trans-delta2-cis,cis-delta19,31-C50:3-[acp] NA seed:cpd28625 MNXM13114 a trans-delta2-cis,cis-delta19,37-C56:3-[acp] NA seed:cpd28626 MNXM13115 a trans-delta2-cis,cis-delta21,39-C58:3-[acp] NA seed:cpd28627 MNXM13116 a trans-delta2-cis,cis-5,17-C36:3-[acp] NA seed:cpd28628 MNXM13117 a trans-delta2-cis,cis-delta5,23-C42:3-[acp] NA seed:cpd28629 MNXM13118 a trans-delta2-cis-cis-delta7-19-C38:3-[acp] NA seed:cpd28630 MNXM13119 a trans-delta2-cis,cis-delta7,25-C44:3-[acp] NA seed:cpd28631 MNXM13120 a trans-delta2-cis,cis-9,21-C40:3-[acp] NA seed:cpd28632 MNXM13121 a trans-delta2-cis,cis-delta9,27-C46:3-[acp] NA seed:cpd28633 MNXM13122 a trans-delta2-cis-delta11-C30:2-[acp] NA seed:cpd28608 MNXM13123 a trans-delta2-cis-delta13-C32:2-[acp] NA seed:cpd28609 MNXM13124 a trans-delta2-cis-delta17-C36:2-[acp] NA seed:cpd28611 MNXM13125 a trans-delta2-cis-delta19-C38:2-[acp] NA seed:cpd28612 MNXM13126 a trans-delta2-cis-delta21-C40:2-[acp] NA seed:cpd28613 MNXM13127 a trans-delta2-cis-delta5-C24:2-[acp] NA seed:cpd28614 MNXM13128 a trans-delta2-cis-delta7-C26:2-[acp] NA seed:cpd28615 MNXM13129 a trans-delta2-cis-delta9-C28:2-[acp] NA seed:cpd28616 MNXM13130 Trans-D2-hexacos-2-enoyl-ACPs NA seed:cpd28274 MNXM13131 a trans-delta20-39-hydroxy-40-methyl-C60:1-[acp] NA seed:cpd28634 MNXM13132 Trans-D3-cis-D5-dodecenoyl-ACPs NA seed:cpd28275 MNXM13133 Trans-D3-cis-D7-tetradecenoyl-ACPs NA seed:cpd28276 MNXM13134 Trans-D3-cis-D9-hexadecenoyl-ACPs NA seed:cpd28277 MNXM13135 a trans-eicos-2-enoyl-[acp] NA seed:cpd28635 MNXM13136 trans-delta2-butaenoyl-CoA 0 NA seed:cpd16848 MNXM13137 trans-delta2-hexaenoyl-CoA 0 NA seed:cpd16851 MNXM13138 a trans-tetracos-2-enoyl-[acp] NA seed:cpd28637 MNXM13139 trans-delta2-octaenoyl-CoA 0 NA seed:cpd16852 MNXM13140 trans-heptaprenyl diphosphate NA seed:cpd16218 MNXM13141 trans-keto-1-trehalose-monomyclolate C98H188O14 0 1588 NA seed:cpd16984 MNXM13142 trans-keto-1-trehalose-monomyclolate-phosphate C98H188O17P -1 1667 NA seed:cpd16985 MNXM13145 trans-methoxy-1-trehalose-monomyclolate C99H192O14 0 1604 NA seed:cpd16990 MNXM13146 trans-methoxy-1-trehalose-monomyclolate-phosphate C99H192O17P -1 1683 NA seed:cpd16991 MNXM13149 trans-pent-2-enoyl-coa NA seed:cpd16640 MNXM13155 TRIBOA C8H7NO5 0 197.1449 InChI=1S/C8H7NO5/c10-4-1-2-5-6(3-4)14-8(12)7(11)9(5)13/h1-3,8,10,12-13H OC1Oc2cc(O)ccc2N(O)C1=O chebi:63746 OUEXBJICCHIILG-UHFFFAOYSA-N MNXM13156 1,2,3-tributanoylglycerol C15H26O6 0 302.3633 InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3 CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC chebi:35020 UYXTWWCETRIEDR-UHFFFAOYSA-N MNXM13157 Trichloroethanol glucuronide C8H10Cl3O7 -1 324.52 InChI=1S/C8H11Cl3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/p-1/t2-,3-,4+,5-,7+/m0/s1 O[C@@H]1[C@@H](O)[C@H](OCC(Cl)(Cl)Cl)O[C@@H]([C@H]1O)C([O-])=O chebi:35021 IQOASJJGUQMXDW-GHQVIJFQSA-M MNXM13158 trichloromethylthioester of Cu:pyrimidine-2,6-bis(thiocarboxylate) C8H2Cl3NO2S2.Cl2H2.Cu 0 451 InChI=1S/C8H6Cl3NO2S2.Cl2H2.Cu/c9-8(10,11)16-7(14)5-3-1-2-4(12-5)6(13)15;;;/h1-3,5,16H,(H,13,15);2*1H;/q-2;;;+4/CRV:12-1,16-1;;; NA seed:cpd25095 NA MNXM13159 triethanolammonium C6H16NO3 1 150.1956 InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2/p+1 OCC[NH+](CCO)CCO chebi:132755 GSEJCLTVZPLZKY-UHFFFAOYSA-O MNXM13161 trimethylaminoacetone C6H14NO 1 116 InChI=1S/C6H14NO/c1-6(8)5-7(2,3)4/h5H2,1-4H3/q+1/CRV:7+1 NA seed:cpd24583 NA MNXM13162 1,2,3-tri-(9Z-octadecenoyl)-glycerol C57H104O6 0 885.4321 InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27- CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC chebi:53753 PHYFQTYBJUILEZ-IUPFWZBJSA-N MNXM13164 (10,11S,12R)-trihydroxy-(5Z,8Z,14Z)-eicosatrienoate C20H33O5 -1 353.4736 InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/p-1/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1 CCCCC\C=C/C[C@@H](O)[C@H](O)C(O)\C=C/C\C=C/CCCC([O-])=O chebi:78099 GOHNIXDAQODZKP-OZPSOFALSA-M MNXM13165 triterpenoid chebi:36615 MNXM13167 tRNA pseudouridine chebi:17024 MNXM13168 tRNA queuine chebi:16969 MNXM13169 tRNA with a 3' CC end C28H38N6O24P3R2 -3 Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3COP([O-])(=O)O[C@H]3[C@@H](O)[C@H]([*])O[C@@H]3COP([O-])(=O)O[C@H]3[C@@H](O)[C@H]([*])O[C@@H]3CO)n3ccc(N)nc3=O)[C@@H](O)[C@H]2O)c(=O)n1 chebi:82205 MNXM13170 tRNA with a 3' CCA end C38H49N11O30P4R2 -4 Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@@H]4[C@@H](COP([O-])(=O)O[C@@H]5[C@@H](CO)O[C@@H]([*])[C@@H]5O)O[C@@H]([*])[C@@H]4O)O[C@H]([C@@H]3O)n3ccc(N)nc3=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@H]2O)c(=O)n1 chebi:82208 MNXM13171 tRNA with a 3' cytidine C19H27N3O17P2R2 -2 Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@@H](O)[C@H]([*])O[C@@H]3COP([O-])(=O)O[C@H]3[C@@H](O)[C@H]([*])O[C@@H]3CO)[C@@H](O)[C@H]2O)c(=O)n1 chebi:82203 MNXM13175 tRNA-Containing-N2-DiMeGua-26-DiMeGua27 NA seed:cpd28555 MNXM13176 tRNA-Containing-N2-Dimetgua-26-MeGua27 NA seed:cpd28556 MNXM13177 tRNA-Containing-N2-Dimethylgua-26-Gua27 NA seed:cpd28557 MNXM13178 tRNA-Containing-N2-dimethylguanine-10 NA seed:cpd28562 MNXM13179 tRNA-Containing-N2-dimethylguanine-26 NA seed:cpd28563 MNXM13180 tRNA-Containing-N2-Methylgua-26-Gua27 NA seed:cpd28558 MNXM13181 tRNA-Containing-N2-Methylguanine-26 NA seed:cpd28560 MNXM13182 tRNA-PreQ0 NA seed:cpd28571 MNXM13183 tRNA-pseudouridine-54 NA seed:cpd28580 MNXM13184 tRNA-pseudouridine13 NA seed:cpd28581 MNXM13185 tRNA-pseudouridine32 NA seed:cpd28582 MNXM13186 tRNA-pseudouridine55 NA seed:cpd28583 MNXM13187 tRNA-uridine13 NA seed:cpd28587 MNXM13189 tRNA-uridine55 NA seed:cpd28590 MNXM13190 tRNA-uridine65 NA seed:cpd28591 MNXM13191 tRNA-with-7-aminomethyl-7-deazaguanine NA seed:cpd28593 MNXM13192 tRNAs-containing-epoxy-quenosine NA seed:cpd28599 MNXM13195 Truncated-Limit-Dextrins NA seed:cpd28281 MNXM13197 tubocurarine C37H42N2O6 2 610.7381 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+2/t28-,29+/m0/s1 [H][C@]12Cc3ccc(Oc4c(O)c(OC)cc5CC[N+](C)(C)[C@]([H])(Cc6ccc(O)c(Oc7cc1c(CC[NH+]2C)cc7OC)c6)c45)cc3 chebi:9774 JFJZZMVDLULRGK-URLMMPGGSA-P MNXM13198 tubulosine C29H39N3O3 2 477.6372 InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/p+2/t17-,19-,25+,26-/m0/s1 [H][C@]1(C[C@@]2([H])[NH2+]CCc3c2[nH]c2ccc(O)cc32)C[C@]2([H])[NH+](CCc3cc(OC)c(OC)cc23)C[C@@H]1CC chebi:9775 JRVWIILYWSBUMC-PRUVNFMMSA-P MNXM13199 Two thymine residues (in DNA) C30H39N4O25P4R2 -5 [H]O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O)n1cc(C)c(=O)[nH]c1=O)n1cc(C)c(=O)[nH]c1=O chebi:81146 MNXM13200 Fucgalacgalfuc12gal14acglcgalgluside hs C70H122N3O40RCO NA bigg:fucgalacgalfuc12gal14acglcgalgluside_hs MNXM13201 Tymsf C8H11NO4S 0 NA bigg:tymsf NA MNXM13202 u2ga-HP NA seed:cpd16104 MNXM13204 QH2 C19H28O4 0 320.4232 InChI=1S/C19H28O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10,20-21H,7,9,11H2,1-6H3/b13-10+ [H]\C(Cc1c(C)c(O)c(OC)c(OC)c1O)=C(\C)CCC=C(C)C seed:cpd11665 RNUCUWWMTTWKAH-JLHYYAGUSA-N MNXM13205 ubiquinol-7 C44H68O4 0 661.0083 InChI=1S/C44H68O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30,45-46H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+ COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC chebi:84432 PFIUSPPKANBDHQ-RJYQSXAYSA-N MNXM13206 ubiquinone-7 C44H66O4 0 658.9924 InChI=1S/C44H66O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+ COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O chebi:46448 DBESHHFMIFSNRV-RJYQSXAYSA-N MNXM13207 Ubiquitin C-terminal thiolester NA seed:cpd12459 MNXM13209 UDP-2-3-hydroxyoctadecanoyl-3(3-hydroxypalmetoyl)glucosamine NA seed:cpd16105 MNXM13213 UDP-3-O-(3-hydroxypalmetoyl)-N-acetylglucosamine C33H55N3O19P2 NA bigg:u3aga_HP NA MNXM13214 UDP-3-O-(3OH-C10:0)-D-glucosamine C25H42N3O18P2 0 NA seed:cpd17072 MNXM13215 UDP-3-O-(3OH-C10:0)-N-acetylglucosamine C27H43N3O19P2 0 NA seed:cpd17071 MNXM13216 UDP-3-O--3-hydroxypalmetoyl-N-acetylglucosamine NA seed:cpd16103 MNXM13217 UDP-3-O-3-hydroxypalmetoyl-D-glucosamine NA seed:cpd16114 MNXM13220 UDP-N-acetyl fucosamine C17H25N3O16P2 0 NA seed:cpd17092 MNXM13222 UDP-N-acetyl-D-mannosamine (2NAc(CH3C=NH)) acid C17H27O17N4P2 0 NA seed:cpd17093 MNXM13223 UDP-N-acetyl-D-mannosamine-3-N C17H28O17N4P2 0 NA seed:cpd17096 MNXM13224 UDP-N-acetyl-D-manosamine (2NAc3NAc) acid C19H29O18N4P2 0 NA seed:cpd17095 MNXM13225 UDP-N-glycolylmuramoyl-L-alanine C20H28N3O20P2 -3 692 NA seed:cpd16057 MNXM13228 undecanoate C11H21O2 -1 185.2838 InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/p-1 CCCCCCCCCCC([O-])=O chebi:32369 ZDPHROOEEOARMN-UHFFFAOYSA-M MNXM13229 Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-L-lysyl-(L-alanyl-L-alanyl)-D-alanyl-D-alanine C100H163N10O28P2 -3 2015.3636 InChI=1S/C100H166N10O28P2/c1-61(2)33-23-34-62(3)35-24-36-63(4)37-25-38-64(5)39-26-40-65(6)41-27-42-66(7)43-28-44-67(8)45-29-46-68(9)47-30-48-69(10)49-31-50-70(11)51-32-52-71(12)56-58-132-139(128,129)138-140(130,131)137-100-86(108-79(20)114)90(89(83(60-112)135-100)136-99-85(107-78(19)113)88(117)87(116)82(59-111)134-99)133-77(18)95(122)104-75(16)94(121)110-81(98(126)127)54-55-84(115)109-80(96(123)105-74(15)93(120)106-76(17)97(124)125)53-21-22-57-102-92(119)73(14)103-91(118)72(13)101/h33,35,37,39,41,43,45,47,49,51,56,72-77,80-83,85-90,99-100,111-112,116-117H,21-32,34,36,38,40,42,44,46,48,50,52-55,57-60,101H2,1-20H3,(H,102,119)(H,103,118)(H,104,122)(H,105,123)(H,106,120)(H,107,113)(H,108,114)(H,109,115)(H,110,121)(H,124,125)(H,126,127)(H,128,129)(H,130,131)/p-3/b62-35+,63-37+,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-51-,71-56-/t72-,73-,74+,75-,76+,77+,80-,81+,82+,83+,85+,86+,87+,88+,89+,90+,99-,100+/m0/s1 C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O chebi:81176 UHVZHKZFXLAOQF-BMLJGQHCSA-K MNXM13230 Undecaprenyl-diphospho-N-glycolylmuramoyl-(N-acetylglucosamine)-L-ala-D-glu-meso-2,6-diaminopimeloyl-D-ala-D-ala C95H152N8O29P2 -4 1930 NA seed:cpd16053 MNXM13235 Uranium dioxide UO2 NA seed:cpd17037 MNXM13236 Uranyl UO2 NA seed:cpd17038 MNXM13237 Urdamycin F C43H58O18 0 862.9098 InChI=1S/C43H58O18/c1-17-23(44)8-10-31(56-17)61-43-29(47)15-41(5,53)16-42(43,54)14-25(46)34-35(43)39(51)22-7-6-21(38(50)33(22)40(34)52)27-13-28(37(49)20(4)55-27)60-30-11-9-26(18(2)57-30)59-32-12-24(45)36(48)19(3)58-32/h6-7,17-20,23-28,30-32,36-37,44-46,48-50,53-54H,8-16H2,1-5H3/t17-,18-,19+,20+,23-,24+,25+,26-,27+,28+,30-,31-,32-,36+,37+,41-,42-,43-/m0/s1 C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C[C@@H](O)C1=C2C(=O)c2ccc([C@H]3C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O3)c(O)c2C1=O chebi:32281 YYDWXWUQQJUOKE-WIDMLWBLSA-N MNXM13238 uridine 2'-phosphate C9H11N2O9P -2 322.1665 InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1 OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)n1ccc(=O)[nH]c1=O chebi:77802 HQIDPEYTETUCNF-XVFCMESISA-L MNXM13239 uridine 5''-diphospho-one C15H22N3O16P2 -1 562 NA seed:cpd15660 MNXM13240 Uridine2479-in-23S-rRNA NA seed:cpd28314 MNXM13241 Uridine32-in-tRNA NA seed:cpd28316 MNXM13242 Uridine44-in-tRNA-Ser NA seed:cpd28317 MNXM13247 Fuc132galacglcgal14acglcgalgluside hs C64H112N3O36RCO NA bigg:fuc132galacglcgal14acglcgalgluside_hs MNXM13248 validone C7H12O5 0 176.1672 InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3,5-8,10-12H,1-2H2/t3-,5-,6+,7+/m1/s1 OC[C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:111542 ACVTTWBZLGNMCH-UMWONPOSSA-N MNXM13249 validoxylamine A C14H26NO8 1 336.3576 InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/p+1/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1 OC[C@H]1C[C@H]([NH2+][C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:111505 YCJYNBLLJHFIIW-MBABXGOBSA-O MNXM13252 variant-surface-glycoprotein 1,2-didecanoyl-sn-phosphatidylinositol chebi:18214 MNXM13254 Veatchine C22H34NO2 1 344.5103 InChI=1S/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/p+1/t15?,16?,17?,18-,19?,20-,21?,22-/m0/s1 C[C@]12CCC[C@@]3(C4OCC[N@H+]4C1)C1CCC4CC1(CCC23)[C@@H](O)C4=C chebi:9938 MGAZMNWJFPAAIU-FEDPRYSUSA-O MNXM13255 versicolorin A C18H9O7 -1 337.2604 InChI=1S/C18H10O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-5,7,18-20,23H/p-1/t7-,18+/m0/s1 [H][C@]12OC=C[C@@]1([H])c1c(O2)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O chebi:77976 SJNDYXPJRUTLNW-ULCDLSAGSA-M MNXM13256 (2S)-versicolorone C20H17O8 -1 385.3447 InChI=1S/C20H18O8/c1-8(22)2-3-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-1/t9-/m1/s1 CC(=O)CC[C@H](CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O chebi:73281 HORUZDQRRJSTED-SECBINFHSA-M MNXM13257 (S)-versiconol C18H15O8 -1 359.3074 InChI=1S/C18H16O8/c19-2-1-7(6-20)13-12(23)5-10-15(17(13)25)18(26)14-9(16(10)24)3-8(21)4-11(14)22/h3-5,7,19-23,25H,1-2,6H2/p-1/t7-/m1/s1 OCC[C@H](CO)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O chebi:77947 ZLIRCPWCWHTYNP-SSDOTTSWSA-M MNXM13258 very long-chain fatty acyl-CoA chebi:61910 MNXM13259 vibriobactin C35H39N5O11 0 705.7111 InChI=1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/t18-,19+,26+,27-/m0/s1 [H][C@]1(N=C(O[C@H]1C)c1cccc(O)c1O)C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@@]1([H])N=C(O[C@@H]1C)c1cccc(O)c1O chebi:9973 LLMKLMMXMOTPRU-YOAXHERRSA-N MNXM13260 Vimentin NA seed:cpd11886 MNXM13261 vincristine C46H58N4O10 2 826.9724 InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/p+2/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 [H][C@@]12N(C=O)c3cc(OC)c(cc3[C@@]11CC[NH+]3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]13[H])[C@]1(C[C@@H]2C[N@@H+](C[C@](O)(CC)C2)CCc2c1[nH]c1ccccc21)C(=O)OC chebi:28445 OGWKCGZFUXNPDA-XQKSVPLYSA-P MNXM13262 2-amino-3-butenoic acid C4H7NO2 0 101.1039 InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7) [NH3+]C(C=C)C([O-])=O seed:cpd23838 RQVLGLPAZTUBKX-UHFFFAOYSA-N MNXM13267 xi,xi-pilocarpine C11H16N2O2 0 208.2569 InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3 CCC1C(Cc2cncn2C)COC1=O chebi:39460 QCHFTSOMWOSFHM-UHFFFAOYSA-N MNXM13273 Xyloglucans-Galactose-2 NA seed:cpd28358 MNXM13274 Xyloglucans-Galactose-3 NA seed:cpd28360 MNXM13275 zalcitabine C9H13N3O3 0 211.2178 InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1 chebi:10101 WREGKURFCTUGRC-POYBYMJQSA-N MNXM13276 zeaxanthin-beta-D-glucoside C46H66O7 0 731.012 InChI=1S/C46H66O7/c1-30(17-13-19-32(3)21-23-38-34(5)25-36(48)27-45(38,7)8)15-11-12-16-31(2)18-14-20-33(4)22-24-39-35(6)26-37(28-46(39,9)10)52-44-43(51)42(50)41(49)40(29-47)53-44/h11-24,36-37,40-44,47-51H,25-29H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,30-15+,31-16+,32-19+,33-20+/t36-,37-,40-,41-,42+,43-,44?/m1/s1 [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@@]([H])(O)CC1(C)C seed:cpd22962 BSWLTLQDCPLUPH-BVUHLDCASA-N MNXM13278 zymosterol ester, yeast-specific C1694H2993O101 0 NA seed:cpd16896 MNXM13279 alpha-D-glucopyranosyl-diphosphoundecaprenol C61H100O12P2 -2 1087.3881 InChI=1S/C61H102O12P2/c1-13-46(2)24-14-25-47(3)26-15-27-48(4)28-16-29-49(5)30-17-31-50(6)32-18-33-51(7)34-19-35-52(8)36-20-37-53(9)38-21-39-54(10)40-22-41-55(11)42-23-43-56(12)45-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(44-62)71-61/h13,25,27,29,31,33,35,37,39,41,43,57-65H,14-24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b46-13-,47-25-,48-27-,49-29-,50-31-,51-33-,52-35-,53-37-,54-39+,55-41+,56-43+/t57-,58-,59+,60-,61-/m1/s1 [H]\C(C)=C(/C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd23569 YNTXUOTYVPQLEH-XLRJZGPESA-L MNXM13280 Glc-alpha-(1,4)-GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol C85H137O33P2 -3 1748.9266 InChI=1S/C85H140O33P2/c1-13-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)48-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(47-89)111-84)112-83-74(100)76(66(92)62(46-88)109-83)113-85-78(68(94)65(91)61(45-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(44-86)108-81/h13,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,14-24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b49-13-,50-25-,51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39+,58-41+,59-43+/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,81-,82-,83+,84-,85-/m1/s1 [H]\C(C)=C(/C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]3([H])O[C@]3([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O seed:cpd23578 KLZCREFEFYCDEX-WNEDXFQQSA-K MNXM13282 alpha-D-ribose 1,2-cyclic phosphate 5-phosphate C5H7O10P2 -3 289.0522 InChI=1S/C5H10O10P2/c6-3-2(1-12-16(7,8)9)13-5-4(3)14-17(10,11)15-5/h2-6H,1H2,(H,10,11)(H2,7,8,9)/p-3/t2-,3-,4-,5-/m1/s1 O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]2OP([O-])(=O)O[C@H]12 chebi:68687 OXGUIUWFXGIWNM-TXICZTDVSA-K MNXM13283 alpha-D-ribose 1-methylphosphonate 5-phosphate C6H11O10P2 -3 305.0947 InChI=1S/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/p-3/t3-,4-,5-,6-/m1/s1 CP([O-])(=O)O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:68686 RITBIFGLPRFTSB-KVTDHHQDSA-K MNXM13284 alpha-D-ribose 1-methylphosphonate 5-triphosphate C6H11O16P4 -5 463.0397 InChI=1S/C6H16O16P4/c1-23(9,10)20-6-5(8)4(7)3(19-6)2-18-25(14,15)22-26(16,17)21-24(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H,14,15)(H,16,17)(H2,11,12,13)/p-5/t3-,4-,5-,6-/m1/s1 CP([O-])(=O)O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:68823 UXNHAIRVTPGNPL-KVTDHHQDSA-I MNXM13285 (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane C10H16 0 136.234 InChI=1S/C10H16/c1-7-6-8-4-5-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3 CC1(C)C2CCC1C(=C)C2 chebi:89044 XCPQUQHBVVXMRQ-UHFFFAOYSA-N MNXM13286 alpha-ketoglutaryl-diaminobutyryl-citryl-ethanolamine C17H23N3O12 -2 461.3785 InChI=1S/C17H25N3O12/c18-4-6-32-12(23)8-16(30,14(26)27)7-10(21)19-5-2-9(13(24)25)20-11(22)1-3-17(20,31)15(28)29/h9,30-31H,1-8,18H2,(H,19,21)(H,24,25)(H,26,27)(H,28,29)/p-2 [NH3+]CCOC(=O)CC(O)(CC([O-])=[NH+]CCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)C([O-])=O seed:cpd23479 XDMDJXGKRPSSPK-UHFFFAOYSA-L MNXM13287 beta,chi-carotene C40H52 0 532.8409 InChI=1S/C40H52/c1-30(18-13-20-32(3)23-26-38-27-25-34(5)36(7)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-35(6)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,26-23+,28-24+,30-16+,31-17+,32-20+,33-21+ [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])c1ccc(C)c(C)c1C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)C seed:cpd22955 OBKAGPREMGURQY-GEWAIPMNSA-N MNXM13288 beta(1)-Chaconine C39H64NO10 1 706.9256 InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-35(33(45)31(43)28(17-41)49-37)50-36-34(46)32(44)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3/p+1/t18-,19+,20-,22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-/m0/s1 [H][C@@]1(C)[C@@]2([H])CC[C@]([H])(C)C[NH+]2[C@@]2([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]12[H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O seed:cpd25608 ZLSYCIYRYZUJCZ-MTXMLOAPSA-O MNXM13289 beta-D-glucosaminyl-(1->4)-D-glucosamine C12H26N2O9 2 342.3417 InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4-,5-,6-,7-,8-,9-,10-,11?,12+/m1/s1 [NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O chebi:50675 QLTSDROPCWIKKY-ZMYKSUFESA-P MNXM13291 D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol C67H110O17P2 -2 1249.5287 InChI=1S/C67H112O17P2/c1-13-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)46-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(45-69)81-67)82-66-63(73)61(71)60(70)58(44-68)80-66/h13,25,27,29,31,33,35,37,39,41,43,58-74H,14-24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b47-13-,48-25-,49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39+,56-41+,57-43+/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1 [H]\C(C)=C(/C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O seed:cpd23566 PISUQUAXARITNN-JRSQUVJUSA-L MNXM13292 Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol C91H147O38P2 -3 1911.0672 InChI=1S/C91H150O38P2/c1-13-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)48-117-130(112,113)129-131(114,115)128-90-78(108)73(103)80(64(47-95)121-90)123-89-79(109)81(69(99)63(46-94)119-89)124-91-83(72(102)67(97)62(45-93)120-91)126-88-77(107)74(104)82(84(127-88)85(110)111)125-87-76(106)71(101)68(98)65(122-87)49-116-86-75(105)70(100)66(96)61(44-92)118-86/h13,25,27,29,31,33,35,37,39,41,43,61-84,86-109H,14-24,26,28,30,32,34,36,38,40,42,44-49H2,1-12H3,(H,110,111)(H,112,113)(H,114,115)/p-3/b50-13-,51-25-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39+,59-41+,60-43+/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81+,82+,83+,84+,86-,87-,88-,89+,90-,91-/m1/s1 [H]\C(C)=C(/C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]3([H])O[C@]3([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@@]4([H])O[C@]([H])(CO[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O seed:cpd23579 VXAMHCGLLLDONZ-QYKKZAPKSA-K MNXM13293 beta-fenchene C12H20 0 164.2872 InChI=1S/C12H20/c1-8-9-6-10(12(8,4)5)11(2,3)7-9/h9-10H,1,6-7H2,2-5H3 CC1(C)CC2CC1C(C)(C)C2=C seed:cpd23303 CJJCDFKNRQRNMW-UHFFFAOYSA-N MNXM13295 HPV C10H12O4 0 196.1999 InChI=1S/C10H12O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,11,13H,4-5H2,1H3 COc1cc(ccc1O)C(=O)CCO seed:cpd23122 NXCPMSUBVRGTSE-UHFFFAOYSA-N MNXM13296 beta-ketovaleryl-CoA C26H38N7O18P3S -4 861.605 InChI=1S/C26H42N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4 CCC(=O)CC(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 seed:cpd23921 WIOQNWTZBOQTEU-UHFFFAOYSA-J MNXM13297 L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-NAc-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Nac-Glc-alpha-1-diphosphoundecaprenol C101H161O44P2 -3 2141.2818 InChI=1S/C101H164O44P2/c1-16-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)48-132-146(124,125)145-147(126,127)144-100-87(120)81(114)89(71(138-100)52-129-66(15)104)139-99-88(121)90(76(109)67(47-102)134-99)140-101-92(80(113)75(108)68(137-101)49-128-65(14)103)142-98-86(119)82(115)91(93(143-98)94(122)123)141-97-85(118)79(112)74(107)70(136-97)51-131-96-84(117)78(111)73(106)69(135-96)50-130-95-83(116)77(110)72(105)64(13)133-95/h16,28,30,32,34,36,38,40,42,44,46,64,67-93,95-102,105-121H,17-27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,122,123)(H,124,125)(H,126,127)/p-3/b53-16-,54-28-,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42+,62-44+,63-46+/t64-,67+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77+,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+,89+,90-,91-,92-,93-,95+,96+,97+,98+,99-,100+,101+/m0/s1 [H]\C(C)=C(/C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]3([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(O)[C@]3([H])O[C@]3([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@@]4([H])O[C@]([H])(CO[C@]5([H])O[C@]([H])(CO[C@]6([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]6([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O seed:cpd23582 OTFBINXSWLCQRM-APXDDPKCSA-K MNXM13298 L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-NAc-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol C99H159O43P2 -3 2099.2451 InChI=1S/C99H162O43P2/c1-15-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)48-129-143(122,123)142-144(124,125)141-98-85(118)79(112)87(66(47-101)132-98)136-97-86(119)88(74(107)65(46-100)131-97)137-99-90(78(111)73(106)67(135-99)49-126-64(14)102)139-96-84(117)80(113)89(91(140-96)92(120)121)138-95-83(116)77(110)72(105)69(134-95)51-128-94-82(115)76(109)71(104)68(133-94)50-127-93-81(114)75(108)70(103)63(13)130-93/h15,27,29,31,33,35,37,39,41,43,45,63,65-91,93-101,103-119H,16-26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,120,121)(H,122,123)(H,124,125)/p-3/b52-15-,53-27-,54-29-,55-31-,56-33-,57-35-,58-37-,59-39-,60-41+,61-43+,62-45+/t63-,65+,66+,67+,68+,69+,70-,71+,72+,73+,74+,75+,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88-,89-,90-,91-,93+,94+,95+,96+,97-,98+,99+/m0/s1 [H]\C(C)=C(/C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]3([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(O)[C@]3([H])O[C@]3([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@@]4([H])O[C@]([H])(CO[C@]5([H])O[C@]([H])(CO[C@]6([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]6([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O seed:cpd23581 NLXOUANNXGTQKI-QXPRXVCNSA-K MNXM13299 L-Rha-beta-(1,6)-Glc-beta-(1,6)-Glc-alpha-(1,4)-GlcA-beta-(1,2)-D-Man-alpha-(1,3)-D-Glc-beta-(1,4)-Glc-alpha-1-diphosphoundecaprenol C97H157O42P2 -3 2057.2084 InChI=1S/C97H160O42P2/c1-14-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)48-126-140(120,121)139-141(122,123)138-96-83(116)77(110)85(65(47-100)130-96)133-95-84(117)86(72(105)64(46-99)128-95)134-97-88(76(109)69(102)63(45-98)129-97)136-94-82(115)78(111)87(89(137-94)90(118)119)135-93-81(114)75(108)71(104)67(132-93)50-125-92-80(113)74(107)70(103)66(131-92)49-124-91-79(112)73(106)68(101)62(13)127-91/h14,26,28,30,32,34,36,38,40,42,44,62-89,91-117H,15-25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,118,119)(H,120,121)(H,122,123)/p-3/b51-14-,52-26-,53-28-,54-30-,55-32-,56-34-,57-36-,58-38-,59-40+,60-42+,61-44+/t62-,63+,64+,65+,66+,67+,68-,69+,70+,71+,72+,73+,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86-,87-,88-,89-,91+,92+,93+,94+,95-,96+,97+/m0/s1 [H]\C(C)=C(/C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]3([H])O[C@]3([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@@]4([H])O[C@]([H])(CO[C@]5([H])O[C@]([H])(CO[C@]6([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]6([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O seed:cpd23580 ZYAVUDWTGZDSHW-XYKKTBAXSA-K MNXM13300 beta-peltatin C22H22O8 0 414.4053 InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1 [H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3c(O)c1C2 chebi:74867 HLBPOYVRLSXWJJ-PDSMFRHLSA-N MNXM13301 beta-Peltatin A methyl ether C23H24O8 0 428.4319 InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1 [H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3c(OC)c1C2 chebi:10437 BFKORKXLSJUYSS-RQUSPXKASA-N MNXM13302 beta-solanine C39H64NO11 1 722.925 InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3/p+1/t18-,19+,21-,22+,23-,24-,25+,26-,27+,28+,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-/m0/s1 [H][C@@]1(C)[C@@]2([H])CC[C@]([H])(C)C[NH+]2[C@@]2([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]12[H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])O seed:cpd25606 OCVQAFQRXHOFMV-IEGURRFDSA-O MNXM13303 beta-D-Galactopyranoside, (3beta)-solanid-5-en-3-yl C33H54NO6 1 560.7844 InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/p+1/t17-,18+,20?,21+,22-,23-,24+,25-,26+,27-,28-,29-,30+,31?,32-,33-/m0/s1 [H][C@@]1(C)[C@@]2([H])CC[C@]([H])(C)C[NH+]2[C@@]2([H])C[C@@]3([H])[C@]4([H])CC=C5CC([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]12[H])OC1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd25607 IDGKMGZVTKHZDA-XSHLZPODSA-O MNXM13304 gamma-glutamyl-isopropylamide C8H16N2O3 0 188.2242 InChI=1S/C8H16N2O3/c1-5(2)10-7(11)4-3-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 CC(C)NC(=O)CC[C@H]([NH3+])C([O-])=O chebi:85420 CABXGBMKSVRWOG-LURJTMIESA-N MNXM13305 gamma-glutamyl-L-alaninol C8H16N2O4 0 204.2236 InChI=1S/C8H16N2O4/c1-5(4-11)10-7(12)3-2-6(9)8(13)14/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1 C[C@@H](CO)NC(=O)CC[C@H]([NH3+])C([O-])=O chebi:85421 JJWXGBABENFUNJ-WDSKDSINSA-N MNXM13307 delta24-25-sitosterol C29H48O 0 412.6908 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20,23-27,30H,7-9,11-18H2,1-6H3/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1 [H][C@@](C)(CCC(CC)=C(C)C)C1([H])CCC2([H])C3([H])CC=C4C[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C seed:cpd24470 YYLFLRIUDMIWTD-JUTJDYIZSA-N MNXM13309 Delta(9)-tetrahydrocannabinolate C22H29O4 -1 357.4638 InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/p-1/t15-,16-/m1/s1 [H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)c(C([O-])=O)c(CCCCC)cc1OC2(C)C chebi:66963 UCONUSSAWGCZMV-HZPDHXFCSA-M MNXM13310 epsilon,epsilon-carotene-3-diol C40H56O 0 552.872 InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,28,36-38,41H,15,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36?,37-,38-/m0/s1 [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])[C@@]1([H])C(C)=CC([H])(O)CC1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])[C@@]1([H])C(C)=CCCC1(C)C seed:cpd24783 OYMLZZKQOAPEGO-VVKKZRNSSA-N MNXM13311 chi,chi-caroten-18-oate C40H45O2 -1 557.7846 InChI=1S/C40H46O2/c1-28(16-12-18-30(3)20-23-37-25-22-32(5)33(6)34(37)7)14-10-11-15-29(2)17-13-19-31(4)21-24-38-26-27-39(40(41)42)36(9)35(38)8/h10-27H,1-9H3,(H,41,42)/p-1/b11-10+,16-12+,17-13+,23-20+,24-21+,28-14+,29-15+,30-18+,31-19+ [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])c1ccc(C([O-])=O)c(C)c1C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])c1ccc(C)c(C)c1C seed:cpd22958 YIQWJSYFQYIIKG-OOJPSBAISA-M MNXM13312 (2Z,6Z,10Z,14Z,18Z,22E)-heptaprenyl diphosphate C35H57O7P2 -3 651.772 InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19-,32-21-,33-23-,34-25-,35-27- [H]\C(CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP([O-])([O-])=O)=C(\C)CCC=C(C)C seed:cpd23177 LSJLEXWXRKTZAJ-ZFRXZGPUSA-K MNXM13313 (2Z,6Z,10Z,14Z,18E)-hexaprenyl diphosphate C30H49O7P2 -3 583.655 InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17-,28-19-,29-21-,30-23- [H]\C(CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP([O-])([O-])=O)=C(\C)CCC=C(C)C seed:cpd23176 NGFSMHKFTZROKJ-VOENUQGUSA-K MNXM13314 (2Z,6Z,10Z,14E)-pentaprenyl diphosphate C25H41O7P2 -3 515.538 InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15-,24-17-,25-19- [H]\C(CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP([O-])([O-])=O)=C(\C)CCC=C(C)C seed:cpd23175 JMVSBFJBMXQNJW-FZKBJVPYSA-K MNXM13315 G13023 kegg:G13023 MNXM13316 7beta-hydroxy-3-oxo-5beta-cholan-24-oate C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,17-,18+,19+,20+,22+,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O metacyc:CPD-18830 KNVADAPHVNKTEP-AQHAYLOVSA-M MNXM13318 8-methylnonanoate C10H19O2 -1 171.2572 InChI=1S/C10H20O2/c1-9(2)7-5-3-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/p-1 CC(C)CCCCCCC([O-])=O metacyc:CPD-19622 OAOABCKPVCUNKO-UHFFFAOYSA-M MNXM13320 GP1c NA seed:cpd21590 MNXM13321 G05914 kegg:G05914 MNXM13322 G00161 kegg:G00161 MNXM13323 G06302 kegg:G06302 MNXM13324 3,7-Dioxo-5beta-cholan-24-oic Acid C24H35O4 -1 387.5328 InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-19,22H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,17-,18+,19+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010136 IOOKJGQHLHXYEF-FFFIEFPASA-M MNXM13325 PA5 NA seed:cpd21633 MNXM13326 Sda antigen - related compound NA seed:cpd21639 MNXM13327 G00704 kegg:G00704 MNXM13328 G01813 kegg:G01813 MNXM13329 G00027 kegg:G00027 MNXM13330 G10982 kegg:G10982 MNXM13331 7,3',4'-Trihydroxyflavone C15H9O5 -1 269.2295 InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H/p-1 Oc1ccc(cc1O)-c1cc(=O)c2ccc([O-])cc2o1 lipidmaps:LMPK12110042 PVFGJHYLIHMCQD-UHFFFAOYSA-M MNXM13332 G04854 kegg:G04854 MNXM13333 G00388 kegg:G00388 MNXM13334 III3Fuc-nLc6Cer NA seed:cpd21562 MNXM13335 G11136 kegg:G11136 MNXM13337 PA4 NA seed:cpd21638 MNXM13338 G01977 kegg:G01977 MNXM13339 G04135 kegg:G04135 MNXM13341 G00082 kegg:G00082 MNXM13344 Globo-H NA seed:cpd21581 MNXM13345 VI6NeuAc-nLc6Cer NA seed:cpd21572 MNXM13346 G00086 kegg:G00086 MNXM13348 G13044 NA seed:cpd30057 MNXM13349 G03532 kegg:G03532 MNXM13350 G00209 kegg:G00209 MNXM13352 G11055 kegg:G11055 MNXM13353 G10551 kegg:G10551 MNXM13354 G13059 kegg:G13059 MNXM13356 G00178 kegg:G00178 MNXM13358 11-hexadecenoic acid C16H29O2 -1 253.4008 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/p-1/b6-5+ CCCC\C=C\CCCCCCCCCC([O-])=O lipidmaps:LMFA01030261 JGMYDQCXGIMHLL-AATRIKPKSA-M MNXM13362 G13028 kegg:G13028 MNXM13363 G00151 kegg:G00151 MNXM13365 G00319 kegg:G00319 MNXM13366 3',8'-LD1 NA seed:cpd21552 MNXM13367 G10981 kegg:G10981 MNXM13368 G13025 kegg:G13025 MNXM13369 beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11')-ceramide C36H60N2O27R2 0 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]4CO)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O chebi:90379 MNXM13370 G00309 kegg:G00309 MNXM13371 G00032 kegg:G00032 MNXM13372 G00040 kegg:G00040 MNXM13373 G01941 kegg:G01941 MNXM13374 G02632 NA seed:cpd30055 MNXM13375 G00104 kegg:G00104 MNXM13376 G00091 kegg:G00091 MNXM13377 G12573 kegg:G12573 MNXM13378 7,12-Dioxo-5beta-cholan-24-oic Acid C24H35O4 -1 387.5328 InChI=1S/C24H36O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-18,22H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010140 WHQYZHCEDYYAAN-CFXISUNGSA-M MNXM13379 3alpha,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic Acid C24H37O5 -1 405.5481 InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010177 MIHNUBCEFJLAGN-RAEYQWLJSA-M MNXM13380 G13024 kegg:G13024 MNXM13381 G10550 kegg:G10550 MNXM13382 G00595 kegg:G00595 MNXM13383 Type IIIAb NA seed:cpd21561 MNXM13384 Monosialylgalactosylgloboside NA seed:cpd21580 MNXM13386 V3Fuc,III3Fuc-nLc6Cer NA seed:cpd21575 MNXM13387 G00019 kegg:G00019 MNXM13388 G13056 kegg:G13056 MNXM13389 7beta-Hydroxy-12-oxo-5beta-cholan-24-oic Acid C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18+,19+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010165 DXDVRSMVCCEPOO-SLXPIVJOSA-M MNXM13390 G00043 kegg:G00043 MNXM13391 McOse3Cer NA seed:cpd21641 MNXM13392 G00164 NA seed:cpd30054 MNXM13393 G02047 kegg:G02047 MNXM13394 G00083 kegg:G00083 MNXM13395 Fuc-3'-isoLM1 NA seed:cpd21539 MNXM13396 G00022 kegg:G00022 MNXM13398 DS 3 NA seed:cpd21515 MNXM13401 7beta-Hydroxy-3,12-dioxo-5beta-cholan-24-oic Acid C24H35O5 -1 403.5322 InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-19,22,26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,19+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010195 LOGQGKJLNOCUQM-XDFFKFLRSA-M MNXM13407 N5m2masn C74H122N7O50X 0 NA bigg:n5m2masn MNXM13410 (+)-(alphaR,betaS)-GGE C17H20O6 0 320.3371 InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17+/m0/s1 [H][C@@](CO)(Oc1ccccc1OC)[C@]([H])(O)c1ccc(O)c(OC)c1 seed:cpd23117 PPZSOILKWHVNNS-DLBZAZTESA-N MNXM13411 (+)-(alphaS,betaS)-GGE C17H20O6 0 320.3371 InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17-/m0/s1 [H][C@@](CO)(Oc1ccccc1OC)[C@@]([H])(O)c1ccc(O)c(OC)c1 seed:cpd23119 PPZSOILKWHVNNS-IRXDYDNUSA-N MNXM13412 (+)-2-chloromuconolactone C6H4ClO4 -1 175.547 InChI=1S/C6H5ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1,3H,2H2,(H,8,9)/p-1/t3-/m1/s1 [H][C@@]1(CC([O-])=O)OC(=O)C(Cl)=C1 seed:cpd22750 ZPMJDSJYHGOBBW-GSVOUGTGSA-M MNXM13415 (+)-artemisinate C15H21O2 -1 233.3266 InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/p-1/t10-,12+,13+,14+/m1/s1 [H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C([O-])=O chebi:64782 PLQMEXSCSAIXGB-SAXRGWBVSA-M MNXM13419 (+)-epicatechin C15H14O6 0 290.2681 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1 O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1 chebi:76125 PFTAWBLQPZVEMU-ZFWWWQNUSA-N MNXM13421 (+)-isopiperitenone C10H14O 0 150.2176 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m0/s1 [H][C@]1(CCC(C)=CC1=O)C(C)=C chebi:6041 SEZLYIWMVRUIKT-VIFPVBQESA-N MNXM13422 (+)-menthone C10H18O 0 154.2493 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1 CC(C)[C@H]1CC[C@H](C)CC1=O chebi:31 NFLGAXVYCFJBMK-DTWKUNHWSA-N MNXM13424 (+)-alpha-amorphene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m0/s1 [H][C@]1(CC=C(C)[C@]2([H])CCC(C)=C[C@]12[H])C(C)C seed:cpd25427 QMAYBMKBYCGXDH-SOUVJXGZSA-N MNXM13425 (+)-alpha-bulgarene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15+/m0/s1 [H][C@]1(CC=C(C)[C@@]2([H])CCC(C)=C[C@]12[H])C(C)C seed:cpd25429 QMAYBMKBYCGXDH-RRFJBIMHSA-N MNXM13426 (+)-alpha-cadinene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15-/m0/s1 CC(C)[C@@H]1CC=C(C)[C@@H]2CCC(C)=C[C@@H]12 metacyc:CPD-8788 QMAYBMKBYCGXDH-KKUMJFAQSA-N MNXM13427 alpha-muurolene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1 [H][C@]12CCC(C)=C[C@@]1([H])[C@@H](CC=C2C)C(C)C chebi:64797 QMAYBMKBYCGXDH-ZNMIVQPWSA-N MNXM13428 alpha-Santal-10-en-12-ol C15H24O 0 220.3505 InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5- C\C(CO)=C\CCC1(C)C2CC3C(C2)C13C hmdb:HMDB34940 PDEQKAVEYSOLJX-YHYXMXQVSA-N MNXM13429 (+)-beta-amorphene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15+/m0/s1 [H][C@]1(CC=C(C)[C@]2([H])CC=C(C)C[C@]12[H])C(C)C seed:cpd25424 USDOQCCMRDNVAH-SOUVJXGZSA-N MNXM13430 (+)-beta-barbatene C15H24 0 204.3511 InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h12H,1,5-10H2,2-4H3 CC12CC(C(=C)CC1)C1(C)CCCC21C seed:cpd25107 RTONMYLSQISFQA-UHFFFAOYSA-N MNXM13431 (+)-beta-bulgarene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14+,15+/m0/s1 [H][C@]1(CC=C(C)[C@@]2([H])CC=C(C)C[C@]12[H])C(C)C seed:cpd25426 USDOQCCMRDNVAH-RRFJBIMHSA-N MNXM13432 (+)-beta-muurolene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14+,15-/m0/s1 [H][C@]1(CC=C(C)[C@@]2([H])CC=C(C)C[C@@]12[H])C(C)C seed:cpd25425 USDOQCCMRDNVAH-ZNMIVQPWSA-N MNXM13433 (+)-gamma-amorphene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15+/m0/s1 [H][C@]1(CCC(=C)[C@]2([H])CCC(C)=C[C@]12[H])C(C)C seed:cpd25420 WRHGORWNJGOVQY-SOUVJXGZSA-N MNXM13434 (+)-gamma-bulgarene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15+/m0/s1 [H][C@]1(CCC(=C)[C@@]2([H])CCC(C)=C[C@]12[H])C(C)C seed:cpd25422 WRHGORWNJGOVQY-RRFJBIMHSA-N MNXM13435 gamma-muurolene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m0/s1 [H][C@]12CCC(C)=C[C@@]1([H])[C@@H](CCC2=C)C(C)C chebi:64798 WRHGORWNJGOVQY-ZNMIVQPWSA-N MNXM13436 (+)-delta-amorphene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15+/m0/s1 [H][C@]1(CCC(C)=C2CCC(C)=C[C@]12[H])C(C)C seed:cpd25423 FUCYIEXQVQJBKY-DZGCQCFKSA-N MNXM13437 (+/-) 5-iPF2alpha-VI C20H33O5 -1 353.4736 InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/p-1/b7-6-,13-12+/t15?,16-,17+,18-,19+/m1/s1 CCCCC\C=C/C[C@H]1[C@H](O)C[C@H](O)[C@H]1\C=C\C(O)CCCC([O-])=O lipidmaps:LMFA03110011 RZCPXIZGLPAGEV-SUHLLOIRSA-M MNXM13438 (-)-(alphaR,betaR)-GGE C17H20O6 0 320.3371 InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17-/m1/s1 [H][C@](CO)(Oc1ccccc1OC)[C@]([H])(O)c1ccc(O)c(OC)c1 seed:cpd23118 PPZSOILKWHVNNS-IAGOWNOFSA-N MNXM13439 (-)-(alphaS,betaR)-GGE C17H20O6 0 320.3371 InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17+/m1/s1 [H][C@](CO)(Oc1ccccc1OC)[C@@]([H])(O)c1ccc(O)c(OC)c1 seed:cpd23116 PPZSOILKWHVNNS-SJORKVTESA-N MNXM13440 (-)-2-carene C10H16 0 136.234 InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m0/s1 [H][C@]12CCC(C)=C[C@@]1([H])C2(C)C seed:cpd25414 IBVJWOMJGCHRRW-DTWKUNHWSA-N MNXM13444 (-)-cuparene C15H22 0 202.3352 InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m1/s1 Cc1ccc(cc1)[C@@]1(C)CCCC1(C)C seed:cpd25109 SLKPBCXNFNIJSV-OAHLLOKOSA-N MNXM13445 Cyperene C15H24 0 204.3511 InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h11-12H,5-9H2,1-4H3 CC1CCC2CC3=C(C)CCC13C2(C)C chebi:81141 RTBLDXVIGWSICW-UHFFFAOYSA-N MNXM13447 (-)-germacrene A C15H24 0 204.3511 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m0/s1 CC(=C)[C@H]1CC\C(C)=C\CC\C(C)=C\C1 chebi:36515 XMRKUJJDDKYUHV-SDFJSLCBSA-N MNXM13448 (-)-hygrine C8H16NO 1 142.2182 InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/p+1/t8-/m0/s1 [H][C@@]1(CC(C)=O)CCC[NH+]1C chebi:92 ADKXZIOQKHHDNQ-QMMMGPOBSA-O MNXM13449 (-) jasmonic acid L-leucine C18H28NO4 -1 322.4198 InChI=1S/C18H29NO4/c1-4-5-6-7-14-13(8-9-16(14)20)11-17(21)19-15(18(22)23)10-12(2)3/h5-6,12-15H,4,7-11H2,1-3H3,(H,19,21)(H,22,23)/p-1/b6-5-/t13-,14-,15+/m1/s1 [H]\C(CC)=C(/[H])C[C@@]1([H])C(=O)CC[C@]1([H])CC([O-])=[NH+][C@@]([H])(CC(C)C)C([O-])=O seed:cpd22906 BDUIIOHQSYPXRT-CLDKDVBBSA-M MNXM13450 (-) jasmonic acid L-phenylalanine C21H26NO4 -1 356.436 InChI=1S/C21H27NO4/c1-2-3-5-10-17-16(11-12-19(17)23)14-20(24)22-18(21(25)26)13-15-8-6-4-7-9-15/h3-9,16-18H,2,10-14H2,1H3,(H,22,24)(H,25,26)/p-1/b5-3-/t16-,17-,18+/m1/s1 [H]\C(CC)=C(/[H])C[C@@]1([H])C(=O)CC[C@]1([H])CC([O-])=[NH+][C@@]([H])(Cc1ccccc1)C([O-])=O seed:cpd22907 BYYWRCJZFSTRMQ-WSKZCNLGSA-M MNXM13451 (-) jasmonic acid L-valine C17H26NO4 -1 308.3932 InChI=1S/C17H27NO4/c1-4-5-6-7-13-12(8-9-14(13)19)10-15(20)18-16(11(2)3)17(21)22/h5-6,11-13,16H,4,7-10H2,1-3H3,(H,18,20)(H,21,22)/p-1/b6-5-/t12-,13-,16?/m1/s1 [H]\C(CC)=C(/[H])C[C@@]1([H])C(=O)CC[C@]1([H])CC([O-])=[NH+]C([H])(C(C)C)C([O-])=O seed:cpd22905 LZPFFKBGBPBJAW-UCWXWEBWSA-M MNXM13453 (-)-matairesinol C20H22O6 0 358.3851 InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O chebi:6698 MATGKVZWFZHCLI-LSDHHAIUSA-N MNXM13454 Phaseolin C20H18O4 0 322.3545 InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 [H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c2ccc2OC(C)(C)C=Cc12 seed:cpd07400 LWTDZKXXJRRKDG-KXBFYZLASA-N MNXM13455 (-)-Salsoline C11H16NO2 1 194.2497 InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/p+1/t7-/m0/s1 COc1cc2[C@H](C)[NH2+]CCc2cc1O chebi:112 YTPRLBGPGZHUPD-ZETCQYMHSA-O MNXM13456 (-)-sativan C17H18O4 0 286.3224 InChI=1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m0/s1 COc1ccc([C@@H]2COc3cc(O)ccc3C2)c(OC)c1 chebi:115 TUXCLJQCYVCGDW-LBPRGKRZSA-N MNXM13457 (-)-selegiline(1+) C13H18N 1 188.2882 InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1/t12-/m1/s1 [H][N+](C)(CC#C)[C@H](C)Cc1ccccc1 chebi:50350 MEZLKOACVSPNER-GFCCVEGCSA-O MNXM13464 (1,4-beta-D-xylan)n (C5H8O4)nH2O 0 chebi:15447 MNXM13467 (1,4-alpha-D-glucosyl)n-glucosyl glucogenin NA seed:cpd24687 MNXM13471 (1,6-alpha-D-glucosyl)n (C6H10O5)nH2O 0 chebi:18269 MNXM13488 (1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4-b]oxirene-2,3-diol C20H18O3 0 306.3551 InChI=1S/C20H18O3/c1-9-11-5-3-4-6-12(11)10(2)15-13(9)7-8-14-16(15)19-20(23-19)18(22)17(14)21/h3-8,17-22H,1-2H3/t17-,18+,19-,20+/m0/s1 Cc1c2ccccc2c(C)c2c3[C@@H]4O[C@@H]4[C@H](O)[C@@H](O)c3ccc12 chebi:82558 SZIWZGXOWBSPTO-ZGXWSNOMSA-N MNXM13490 (1R,4R)-bornane-2,5-dione C10H14O2 0 166.217 InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m0/s1 CC1(C)[C@H]2CC(=O)[C@]1(C)CC2=O chebi:15392 UDIUFGIXIGLRSM-WKEGUHRASA-N MNXM13497 (1S,2S)-1,2-dihydronaphthalene-1,2-diol C10H10O2 0 162.1852 InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m0/s1 O[C@H]1C=Cc2ccccc2[C@@H]1O chebi:28809 QPUHWUSUBHNZCG-UWVGGRQHSA-N MNXM13501 Glc2man C18H32O16 0 NA bigg:glc2man NA MNXM13506 (2-cis,6-cis)-farnesol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11- CC(C)=CCC\C(C)=C/CC\C(C)=C/CO chebi:42680 CRDAMVZIKSXKFV-FBXUGWQNSA-N MNXM13507 2-(hydroxysulfanyl)ethanol C2H6O2S 0 94.133 InChI=1S/C2H6O2S/c3-1-2-5-4/h3-4H,1-2H2 OCCSO metacyc:CPD-17424 BYMHPNQECCIGDF-UHFFFAOYSA-N MNXM13508 (22R,23R)-28-homobrassinolide-22-sulfate C29H49O9S -1 574 InChI=1S/C29H50O9S/c1-7-17(15(2)3)25(32)26(38-39(34,35)36)16(4)19-8-9-20-18-14-37-27(33)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-32H,7-14H2,1-6H3,(H,34,35,36)/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1/CRV:39.6 NA seed:cpd23095 NA MNXM13509 (22R,23R)-28-homocastasterone-22-O-sulfate C29H49O8S -1 558 InChI=1S/C29H50O8S/c1-7-17(15(2)3)26(33)27(37-38(34,35)36)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-33H,7-14H2,1-6H3,(H,34,35,36)/t16-,17-,18?,19?,20?,21?,22+,24-,25+,26+,27+,28+,29+/m0/s1/CRV:38.6 NA seed:cpd23097 NA MNXM13510 (22alpha)-hydroxy-cholestanol C27H48O2 0 404.6688 InChI=1S/C27H48O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19-,20-,21?,22?,23?,24?,25-,26-,27+/m0/s1 [H][C@](O)(CCC(C)C)[C@@]([H])(C)C1([H])CCC2([H])C3([H])CC[C@@]4([H])C[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C seed:cpd24746 IPYACDRNRIVGLI-TYGXRHTHSA-N MNXM13511 (22alpha)-hydroxy-isofucosterol C29H48O2 0 428.6902 InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h7-8,18-19,22-27,30-31H,9-17H2,1-6H3/b20-7-/t19-,22-,23?,24?,25?,26?,27-,28-,29+/m0/s1 [H]\C(C)=C(/C[C@]([H])(O)[C@@]([H])(C)C1([H])CCC2([H])C3([H])CC=C4C[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C)C(C)C seed:cpd24745 IYBGBNAVLWUPQU-GZFGQOIQSA-N MNXM13512 (22alpha)-hydroxy-sitosterol C29H50O2 0 430.7061 InChI=1S/C29H50O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,30-31H,7,9-17H2,1-6H3/t19-,20+,22-,23?,24?,25?,26?,27-,28-,29+/m0/s1 [H][C@@](CC)(C[C@]([H])(O)[C@@]([H])(C)C1([H])CCC2([H])C3([H])CC=C4C[C@@]([H])(O)CC[C@]4(C)C3([H])CC[C@]12C)C(C)C seed:cpd24744 YCZQDKIUGZGCAN-CHQRKATKSA-N MNXM13527 Methcathinone C10H14NO 1 164.2237 InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1 C[NH2+]C(C)C(=O)c1ccccc1 hmdb:HMDB41927 LPLLVINFLBSFRP-UHFFFAOYSA-O MNXM13541 (2Z,6Z,10E)-tetraprenyl diphosphate C20H33O7P2 -3 447.421 InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13-,20-15- [H]\C(CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP([O-])([O-])=O)=C(\C)CCC=C(C)C seed:cpd23174 OINNEUNVOZHBOX-MVRGCTHJSA-K MNXM13542 (2betaOH)-GA28 C20H23O9 -3 407.3929 InChI=1S/C20H26O9/c1-8-5-18-7-19(8,29)4-3-10(18)20(16(27)28)6-9(21)13(22)17(2,15(25)26)12(20)11(18)14(23)24/h9-13,21-22,29H,1,3-7H2,2H3,(H,23,24)(H,25,26)(H,27,28)/p-3/t9-,10+,11+,12+,13-,17-,18-,19-,20+/m0/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@]([H])(C([O-])=O)[C@@]1([H])[C@]2(C[C@]([H])(O)[C@]([H])(O)[C@@]1(C)C([O-])=O)C([O-])=O seed:cpd24625 DYVHOWCHNAWQBM-YBBILEQGSA-K MNXM13553 Ginsenoside F3 C41H70O13 0 770.9867 InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3 CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C hmdb:HMDB39556 HJRVLGWTJSLQIG-UHFFFAOYSA-N MNXM13554 ginsenoside C-Mc1 C47H80O17 0 917.1279 InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-59-40-37(56)33(52)26(20-49)60-40)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)32(51)25(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25+,26-,27+,28-,29+,30-,31-,32+,33-,34+,35-,36-,37+,38+,39+,40+,41-,42-,44-,45+,46+,47-/m0/s1 [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O metacyc:CPD-15462 MYBAONSAUGZRAX-UBQYYSLZSA-N MNXM13555 ginsenoside F1 C36H62O9 0 638.8721 InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1 [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])[C@@H](O)C[C@@]21C)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:77150 XNGXWSFSJIQMNC-FIYORUNESA-N MNXM13558 (3R)-3-isopropenyl-6-oxoheptanoyl-CoA C31H46N7O18P3S -4 929.722 InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19-,20-,24-,25-,26+,30-/m1/s1 CC(=O)CC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(C)=C chebi:29004 VMTHAXKUEKKCEY-PDQACDDGSA-J MNXM13561 (3R, 7S)-12-OH-JA-Ile C18H28NO5 -1 338.4192 InChI=1S/C18H29NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,12-14,17,20H,3,6-11H2,1-2H3,(H,19,22)(H,23,24)/p-1/b5-4-/t12-,13-,14+,17+/m1/s1 [H]\C(CCO)=C(/[H])C[C@]1([H])C(=O)CC[C@]1([H])CC([O-])=[NH+][C@]([H])(C([O-])=O)[C@]([H])(C)CC seed:cpd23866 TXHIPUZLOILIIU-MYDQCARLSA-M MNXM13563 (3S)-3-isopropenyl-6-oxoheptanoyl-CoA C31H46N7O18P3S -4 929.722 InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19-,20+,24+,25+,26-,30+/m0/s1 CC(=O)CC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(C)=C chebi:212 VMTHAXKUEKKCEY-PNPVFPMQSA-J MNXM13571 (4-chloro-2-methylphenoxy)acetic acid C9H8ClO3 -1 199.612 InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1 Cc1cc(Cl)ccc1OCC([O-])=O chebi:50099 WHKUVVPPKQRRBV-UHFFFAOYSA-M MNXM13580 (4S,7R)-7-isopropyl-4-methyloxepan-2-one C10H18O2 0 170.2487 InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1 [H][C@]1(C)CC[C@@]([H])(OC(=O)C1)C(C)C seed:cpd22561 GGAXPLCKKANQED-DTWKUNHWSA-N MNXM13585 (5R)-5,6-dihydro-5-(thymidin-7-yl)thymidine (in DNA) NA seed:cpd23041 MNXM13595 (5Z,11Z,14Z)-eicosatrienoyl-CoA C41H64N7O17P3S -4 1051.972 InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,17-18,28-30,34-36,40,51-52H,4-7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1 CCCCC\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:78663 DCYIEPVBULEBTJ-URMZFEJISA-J MNXM13596 (5Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA C41H62N7O17P3S -4 1049.956 InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,17-18,28-30,34-36,40,51-52H,4,7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1 CC\C=C/C\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:78664 NZYUEBLTGZPFJL-JZLOKNPHSA-J MNXM13601 1-O-methyl (5Z,8Z,11Z,14Z)-eicosatetraenoate C21H34O2 0 318.4935 InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-20H2,1-2H3/b8-7-,11-10-,14-13-,17-16- CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC chebi:78033 OFIDNKMQBYGNIW-ZKWNWVNESA-N MNXM13607 (6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroypterin C9H14N4O3 226 NA seed:cpd17001 MNXM13629 (9R,13R)-12-oxophytodienoic acid C18H27O3 -1 291.4057 InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m1/s1 CC\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)C=CC1=O chebi:34005 PMTMAFAPLCGXGK-GTOOTHNYSA-M MNXM13674 (E,E)-2-methyl-6-oxohepta-2,4-dienal C8H10O2 0 138.1638 InChI=1S/C8H10O2/c1-7(6-9)4-3-5-8(2)10/h3-6H,1-2H3/b5-3+,7-4+ CC(=O)\C=C\C=C(/C)C=O chebi:1283 FDZCRHSDRBSPBW-HJIKTHEYSA-N MNXM13688 (Galf)30-Rha-GlcNAc-P-P-C50 C244H405NO166P2 -2 6070.6822 InChI=1S/C244H407NO166P2/c1-14-74(2)24-15-25-75(3)26-16-27-76(4)28-17-29-77(5)30-18-31-78(6)32-19-33-79(7)34-20-35-80(8)36-21-37-81(9)38-22-39-82(10)40-23-41-83(11)59-360-412(342,343)411-413(344,345)410-213-117(245-85(13)263)118(279)197(101(43-247)362-213)408-228-164(325)119(280)181(84(12)361-228)378-244-180(341)149(310)212(409-244)116(58-262)377-243-179(340)134(295)196(393-243)100(278)73-359-227-163(324)148(309)211(407-227)115(57-261)376-242-178(339)133(294)195(392-242)99(277)72-358-226-162(323)147(308)210(406-226)114(56-260)375-241-177(338)132(293)194(391-241)98(276)71-357-225-161(322)146(307)209(405-225)113(55-259)374-240-176(337)131(292)193(390-240)97(275)70-356-224-160(321)145(306)208(404-224)112(54-258)373-239-175(336)130(291)192(389-239)96(274)69-355-223-159(320)144(305)207(403-223)111(53-257)372-238-174(335)129(290)191(388-238)95(273)68-354-222-158(319)143(304)206(402-222)110(52-256)371-237-173(334)128(289)190(387-237)94(272)67-353-221-157(318)142(303)205(401-221)109(51-255)370-236-172(333)127(288)189(386-236)93(271)66-352-220-156(317)141(302)204(400-220)108(50-254)369-235-171(332)126(287)188(385-235)92(270)65-351-219-155(316)140(301)203(399-219)107(49-253)368-234-170(331)125(286)187(384-234)91(269)64-350-218-154(315)139(300)202(398-218)106(48-252)367-233-169(330)124(285)186(383-233)90(268)63-349-217-153(314)138(299)201(397-217)105(47-251)366-232-168(329)123(284)185(382-232)89(267)62-348-216-152(313)137(298)200(396-216)104(46-250)365-231-167(328)122(283)184(381-231)88(266)61-347-215-151(312)136(297)199(395-215)103(45-249)364-230-166(327)121(282)183(380-230)87(265)60-346-214-150(311)135(296)198(394-214)102(44-248)363-229-165(326)120(281)182(379-229)86(264)42-246/h14,25,27,29,31,33,35,37,39,41,84,86-244,246-262,264-341H,15-24,26,28,30,32,34,36,38,40,42-73H2,1-13H3,(H,245,263)(H,342,343)(H,344,345)/p-2/b74-14-,75-25-,76-27-,77-29-,78-31-,79-33-,80-35-,81-37-,82-39+,83-41+/t84-,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119-,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181-,182?,183?,184?,185?,186?,187?,188?,189?,190?,191?,192?,193?,194?,195?,196?,197+,198?,199?,200?,201?,202?,203?,204?,205?,206?,207?,208?,209?,210?,211?,212?,213-,214+,215+,216+,217+,218+,219+,220+,221+,222+,223+,224+,225+,226+,227+,228-,229+,230+,231+,232+,233+,234+,235+,236+,237+,238+,239+,240+,241+,242+,243+,244+/m0/s1 [H]\C(C)=C(/C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@]([H])(O[C@]3([H])OC([H])([C@@]([H])(CO)O[C@]4([H])OC([H])([C@]([H])(O)CO[C@]5([H])OC([H])([C@@]([H])(CO)O[C@]6([H])OC([H])([C@]([H])(O)CO[C@]7([H])OC([H])([C@@]([H])(CO)O[C@]8([H])OC([H])([C@]([H])(O)CO[C@]9([H])OC([H])([C@@]([H])(CO)O[C@]%10([H])OC([H])([C@]([H])(O)CO[C@]%11([H])OC([H])([C@@]([H])(CO)O[C@]%12([H])OC([H])([C@]([H])(O)CO[C@]%13([H])OC([H])([C@@]([H])(CO)O[C@]%14([H])OC([H])([C@]([H])(O)CO[C@]%15([H])OC([H])([C@@]([H])(CO)O[C@]%16([H])OC([H])([C@]([H])(O)CO[C@]%17([H])OC([H])([C@@]([H])(CO)O[C@]%18([H])OC([H])([C@]([H])(O)CO[C@]%19([H])OC([H])([C@@]([H])(CO)O[C@]%20([H])OC([H])([C@]([H])(O)CO[C@]%21([H])OC([H])([C@@]([H])(CO)O[C@]%22([H])OC([H])([C@]([H])(O)CO[C@]%23([H])OC([H])([C@@]([H])(CO)O[C@]%24([H])OC([H])([C@]([H])(O)CO[C@]%25([H])OC([H])([C@@]([H])(CO)O[C@]%26([H])OC([H])([C@]([H])(O)CO[C@]%27([H])OC([H])([C@@]([H])(CO)O[C@]%28([H])OC([H])([C@]([H])(O)CO[C@]%29([H])OC([H])([C@@]([H])(CO)O[C@]%30([H])OC([H])([C@]([H])(O)CO[C@]%31([H])OC([H])([C@@]([H])(CO)O[C@]%32([H])OC([H])([C@]([H])(O)CO)[C@]([H])(O)[C@@]%32([H])O)[C@]([H])(O)[C@@]%31([H])O)[C@]([H])(O)[C@@]%30([H])O)[C@]([H])(O)[C@@]%29([H])O)[C@]([H])(O)[C@@]%28([H])O)[C@]([H])(O)[C@@]%27([H])O)[C@]([H])(O)[C@@]%26([H])O)[C@]([H])(O)[C@@]%25([H])O)[C@]([H])(O)[C@@]%24([H])O)[C@]([H])(O)[C@@]%23([H])O)[C@]([H])(O)[C@@]%22([H])O)[C@]([H])(O)[C@@]%21([H])O)[C@]([H])(O)[C@@]%20([H])O)[C@]([H])(O)[C@@]%19([H])O)[C@]([H])(O)[C@@]%18([H])O)[C@]([H])(O)[C@@]%17([H])O)[C@]([H])(O)[C@@]%16([H])O)[C@]([H])(O)[C@@]%15([H])O)[C@]([H])(O)[C@@]%14([H])O)[C@]([H])(O)[C@@]%13([H])O)[C@]([H])(O)[C@@]%12([H])O)[C@]([H])(O)[C@@]%11([H])O)[C@]([H])(O)[C@@]%10([H])O)[C@]([H])(O)[C@@]9([H])O)[C@]([H])(O)[C@@]8([H])O)[C@]([H])(O)[C@@]7([H])O)[C@]([H])(O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])[NH+]=C(C)[O-] seed:cpd23213 IOHUKNHAVYLWBG-WYDGYRPASA-L MNXM13706 beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc C40H67N5O26 0 1033.9779 InChI=1S/C40H67N5O26/c1-11(51)41-21-28(58)32(17(7-47)63-36(21)62)68-38-23(43-13(3)53)30(60)34(19(9-49)65-38)70-40-25(45-15(5)55)31(61)35(20(10-50)67-40)71-39-24(44-14(4)54)29(59)33(18(8-48)66-39)69-37-22(42-12(2)52)27(57)26(56)16(6-46)64-37/h16-40,46-50,56-62H,6-10H2,1-5H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,55)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+/m1/s1 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O chebi:65124 BZBKTWJIYTYFBH-WVJDGYTOSA-N MNXM13729 (Phosphomannan)n (C6H12O9P)n 0 260 NA seed:cpd12084 MNXM13733 (R)-1-phenylethanol C8H10O 0 122.1644 InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1 C[C@@H](O)c1ccccc1 chebi:45616 WAPNOHKVXSQRPX-SSDOTTSWSA-N MNXM13738 (R)-3-hydroxyvaleryl-CoA C26H40N7O18P3S -4 863.62 InChI=1S/C26H44N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t14-,15-,19-,20-,21?,25-/m1/s1 [H][C@@](O)(CC)CC(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])C([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O seed:cpd23920 YYGYPCRWZMLSGK-ORUMCERNSA-J MNXM13739 (R)-3-Methyl-2-oxobutanoate NA seed:cpd12804 MNXM13744 (R)-DNPA C16H13O5 -1 285.272 InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/p-1/t11-/m1/s1 CC1=C2C(C[C@H](CC([O-])=O)O1)=Cc1cccc(O)c1C2=O chebi:81996 HHXSOTFPYPQSBU-LLVKDONJSA-M MNXM13747 linalyl 6-O-alpha-L-arabinopyranosyl- beta-D-glucopyranoside C21H36O10 0 448.5045 InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13+,14-,15+,16-,17+,18+,19-,20-,21?/m0/s1 CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C=C metacyc:CPD-14742 OKNPZRJNRSGKME-AVIYVUCBSA-N MNXM13749 M_R_Methylmalonate_semialdehyde C4H5O3 -1 101.0812 InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m1/s1 [H][C@@](C)(C=O)C([O-])=O seed:cpd16270 VOKUMXABRRXHAR-GSVOUGTGSA-M MNXM13751 (R)-S-adenosyl-L-methionine C15H23N6O5S 1 399.445 InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27+/m0/s1 C[S@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 chebi:33440 MEFKEPWMEQBLKI-TYYLHDHTSA-O MNXM13753 D-beta-lysine C6H15N2O2 1 147.195 InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1 [NH3+]CCC[C@@H]([NH3+])CC([O-])=O chebi:84138 QKEWQOJCHPFEAF-RXMQYKEDSA-O MNXM13761 (2S)-3-sulfopropanediol C3H7O5S -1 155.15 InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1/t3-/m0/s1 OC[C@H](O)CS([O-])(=O)=O metacyc:CPD-12693 YPFUJZAAZJXMIP-VKHMYHEASA-M MNXM13762 (S)-2-hydroxy-4-methylpentanoic acid C6H11O3 -1 131.1503 InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1 CC(C)C[C@H](O)C([O-])=O chebi:44510 LVRFTAZAXQPQHI-YFKPBYRVSA-M MNXM13763 (2S)-2-phenyloxirane C8H8O 0 120.1485 InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1 C1O[C@H]1c1ccccc1 chebi:51014 AWMVMTVKBNGEAK-MRVPVSSYSA-N MNXM13765 (S)-3-Hydroxycapryloyl-CoA NA seed:cpd12690 MNXM13767 (S)-Autumnaline C21H28NO5 1 374.4502 InChI=1S/C21H27NO5/c1-22-8-7-14-11-19(25-2)17(23)12-15(14)16(22)6-5-13-9-18(24)21(27-4)20(10-13)26-3/h9-12,16,23-24H,5-8H2,1-4H3/p+1/t16-/m0/s1 [H][C@@]1(CCc2cc(O)c(OC)c(OC)c2)[NH+](C)CCc2cc(OC)c(O)cc12 chebi:80672 GZUNPCNPOLOTLX-INIZCTEOSA-O MNXM13769 (S)-Hydroxynitrile C2HNOR2 0 O[C@]([*])([*])C#N chebi:81967 MNXM13770 (S)-S-adenosyl-L-methionine C15H23N6O5S 1 399.445 InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27-/m0/s1 C[S@@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 chebi:33442 MEFKEPWMEQBLKI-FCKMPRQPSA-O MNXM13798 (Z)-butanethial S-oxide C4H8OS 0 104.171 InChI=1S/C4H8OS/c1-2-3-4-6-5/h4H,2-3H2,1H3 CCC\C=[S+]/[O-] metacyc:CPD-13606 BQXJLKVZTDDERJ-UHFFFAOYSA-N MNXM13800 (Z,E)-alpha-farnesene C15H24 0 204.3511 InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12+ CC(C)=CCC\C(C)=C\C\C=C(\C)C=C chebi:39238 CXENHBSYCFFKJS-OXYODPPFSA-N MNXM13801 (Z,E)-germacrene B C15H24 0 204.3511 InChI=1S/C15H24/c1-12(2)15-10-9-13(3)7-5-6-8-14(4)11-15/h7-8H,5-6,9-11H2,1-4H3/b13-7+,14-8- [H]\C1=C(C)/CCC(C\C(C)=C([H])/CC1)=C(C)C seed:cpd25406 DXEXHMSJWQXEDR-GUZOQHLSSA-N MNXM13802 Mem2emgacpail prot hs C59H110N3O40P3RCO2R2CO2X NA bigg:mem2emgacpail_prot_hs MNXM13807 1glyc hs C6H13O7PRCO2 NA bigg:1glyc_hs MNXM13812 1,1'-dihydroxy-1,1',2,2'-tetrahydroneurosporene C40H62O2 0 574.9191 InChI=1S/C40H62O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-15,19-25,27-28,41-42H,16-18,26,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ [H]\C(CC\C(C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)CCCC(C)(C)O)=C(\C)CCCC(C)(C)O seed:cpd23499 YBUVIHJIZVAODP-ZDVIUYNHSA-N MNXM13816 1,1-dimethyl-4-phenylpiperazinium iodide C12H19IN2 0 318.1971 InChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1 [I-].C[N+]1(C)CCN(CC1)c1ccccc1 chebi:4290 XFZJGFIKQCCLGK-UHFFFAOYSA-M MNXM13817 1,1-dimethylhydrazine C2H8N2 0 60.0983 InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3 CN(C)N chebi:18853 RHUYHJGZWVXEHW-UHFFFAOYSA-N MNXM13819 1,2,3-trichlorobenzene C6H3Cl3 0 181.447 InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H Clc1cccc(Cl)c1Cl chebi:35289 RELMFMZEBKVZJC-UHFFFAOYSA-N MNXM13820 1,2,3-Trichloropropane C3H5Cl3 0 147.431 InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2 ClCC(Cl)CCl chebi:34036 CFXQEHVMCRXUSD-UHFFFAOYSA-N MNXM13821 1,2,4,5-tetrachlorobenzene C6H2Cl4 0 215.892 InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H Clc1cc(Cl)c(Cl)cc1Cl chebi:36697 JHBKHLUZVFWLAG-UHFFFAOYSA-N MNXM13824 1,2-dichlorobenzene C6H4Cl2 0 147.002 InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H Clc1ccccc1Cl chebi:35290 RFFLAFLAYFXFSW-UHFFFAOYSA-N MNXM13825 1,2-didecanoyl-sn-glycerol C23H44O5 0 400.5925 InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1 CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC chebi:18155 GNSDEDOVXZDMKM-NRFANRHFSA-N MNXM13828 1,2-dioctanoyl-sn-glycerol C19H36O5 0 344.4861 InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1 CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC chebi:76979 ZQBULZYTDGUSSK-KRWDZBQOSA-N MNXM13833 1,3,5,6-tetrahydroxyxanthone C13H7O6 -1 259.1916 InChI=1S/C13H8O6/c14-5-3-8(16)10-9(4-5)19-13-6(11(10)17)1-2-7(15)12(13)18/h1-4,14-16,18H/p-1 Oc1ccc2c(oc3cc([O-])cc(O)c3c2=O)c1O seed:cpd24661 CCEBJWKUMKKCDF-UHFFFAOYSA-M MNXM13834 bellidin C13H7O6 -1 259.1916 InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H/p-1 Oc1ccc(O)c2c1oc1cc([O-])cc(O)c1c2=O chebi:65480 MPXAWSABMVLIBU-UHFFFAOYSA-M MNXM13836 1,3,5-trimethoxybenzene C9H12O3 0 168.1898 InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3 COc1cc(OC)cc(OC)c1 chebi:31038 LKUDPHPHKOZXCD-UHFFFAOYSA-N MNXM13837 norathyriol C13H7O6 -1 259.1916 InChI=1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H/p-1 Oc1cc(O)c2c(c1)oc1cc([O-])c(O)cc1c2=O chebi:7622 ZHTQCPCDXKMMLU-UHFFFAOYSA-M MNXM13841 1,3-dichlorobenzene C6H4Cl2 0 147.002 InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H Clc1cccc(Cl)c1 chebi:36693 ZPQOPVIELGIULI-UHFFFAOYSA-N MNXM13842 a 1,3-diacylglycerol C5H6O5R2 0 OC(COC([*])=O)COC([*])=O chebi:47777 MNXM13846 1,4-dithiane C4H8S2 0 120.236 InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2 C1CSCCS1 chebi:540 LOZWAPSEEHRYPG-UHFFFAOYSA-N MNXM13847 1,4-phenylenediamine C6H8N2 0 108.1411 InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 Nc1ccc(N)cc1 chebi:51403 CBCKQZAAMUWICA-UHFFFAOYSA-N MNXM13849 1,5-diazabicyclo[4.3.0]nonane C7H15N2 1 127.2069 InChI=1S/C7H14N2/c1-3-7-8-4-2-6-9(7)5-1/h7-8H,1-6H2/p+1 C1CC2NCCC[NH+]2C1 chebi:73949 IHGJZNUBLMAEGL-UHFFFAOYSA-O MNXM13850 a reduced flavin C12H11N4O2R 0 Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N([*])c2cc1C chebi:62787 MNXM13855 1,6-beta-D-Glucan C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16-,17-,18-/m1/s1 [H][C@@]1(O)O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd12121 FBJQEBRMDXPWNX-CFCQXFMMSA-N MNXM13856 1,6-Dimethoxypyrene C18H14O2 0 262.3026 InChI=1S/C18H14O2/c1-19-15-9-5-11-4-8-14-16(20-2)10-6-12-3-7-13(15)17(11)18(12)14/h3-10H,1-2H3 COc1ccc2ccc3c(OC)ccc4ccc1c2c34 chebi:81611 WFKVWBRLOQDNIT-UHFFFAOYSA-N MNXM13857 1,6-kestotetraose C24H42O21 0 666.5777 InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(7-40-23(6-29)19(37)14(32)10(3-27)43-23)20(38)15(33)11(44-24)4-39-22(5-28)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O chebi:64835 MMYFQTWHKPSUDE-DLQNOBSRSA-N MNXM13858 1,8-Octanedithiol C8H18S2 0 178.359 InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2 SCCCCCCCCS hmdb:HMDB40348 PGTWZHXOSWQKCY-UHFFFAOYSA-N MNXM13860 1-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)thymine C10H13N2O8P -2 320.1937 InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-2/t6-,7+,8+/m1/s1 Cc1cn([C@@H]2C[C@@H](O)[C@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O chebi:42112 GYOZYWVXFNDGLU-CSMHCCOUSA-L MNXM13868 1-16:0-2-18:2-digalactosyldiacylglycerol C49H88O15 0 917.214 InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49-/m1/s1 [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)CO[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd25072 QZXMUPATKGLZAP-GNSPKCTRSA-N MNXM13869 1-16:0-2-18:3-digalactosyldiacylglycerol C49H86O15 0 915.1981 InChI=1S/C49H86O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11,13,17-18,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,19-36H2,1-2H3/b7-5-,13-11-,18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49-/m1/s1 [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)CO[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd25073 WVWINZZVFAFVMJ-HZDSJJKASA-N MNXM13870 1-palmitoyl-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine C42H78NO8P 0 756.0444 InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,40H,6-7,9,11-13,15,17-19,22-39H2,1-5H3/b10-8-,16-14-,21-20-/t40-/m1/s1 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC chebi:84789 JMAYDGBZRHQJAT-QWFQJEORSA-N MNXM13871 1-18:1-2-16:0-digalactosyldiacylglycerol C49H90O15 0 919.2299 InChI=1S/C49H90O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-18,37-39,42-50,53-58H,3-16,19-36H2,1-2H3/b18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49-/m1/s1 [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(CO[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC seed:cpd25069 URPVRQMPLAUDPR-KTIOJHCCSA-N MNXM13872 1-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine C26H52NO7P 0 521.6673 InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C chebi:28610 YAMUFBLWGFFICM-PTGWMXDISA-N MNXM13873 1-18:3-2-16:0-digalactosyldiacylglycerol C49H86O15 0 915.1981 InChI=1S/C49H86O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11,13,17-18,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,19-36H2,1-2H3/b7-5-,13-11-,18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49-/m1/s1 [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@]([H])(CO[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC seed:cpd25071 IJEZFJFCQWYKEM-HZDSJJKASA-N MNXM13888 Dak2gpe hs C7H14O5NPRR2CO NA bigg:dak2gpe_hs MNXM13899 N1-ethyladenine C7H9N5 0 163.1799 InChI=1S/C7H9N5/c1-2-12-4-11-7-5(6(12)8)9-3-10-7/h3-4H,2,8H2,1H3 CCn1cnc2ncnc2c1N metacyc:1-ETHYLADENINE NLGIGNOZJPHHML-UHFFFAOYSA-N MNXM13900 1-haloalkane CH2R2 0 [*]C* chebi:18060 MNXM13911 1-naphthol 6'-O-malonylglucoside C19H19O9 -1 391.3493 InChI=1S/C19H20O9/c20-14(21)8-15(22)26-9-13-16(23)17(24)18(25)19(28-13)27-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13,16-19,23-25H,8-9H2,(H,20,21)/p-1/t13-,16-,17+,18-,19-/m1/s1 [H][C@]1(COC(=O)CC([O-])=O)O[C@@]([H])(Oc2cccc3ccccc23)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd23995 QNRFNDGWEROWPJ-LQDZTQBFSA-M MNXM13913 1-Naphthaleneacetic acid sodium salt C12H9NaO2 0 208.1884 InChI=1S/C12H10O2.Na/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;/h1-7H,8H2,(H,13,14);/q;+1/p-1 [Na+].[O-]C(=O)Cc1cccc2ccccc12 chebi:81811 CJUUXVFWKYRHAR-UHFFFAOYSA-M MNXM13920 1-O-Feruloyl-beta-D-glucose C16H20O9 0 356.3246 InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1 COc1cc(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O chebi:81321 JWRQVQWBNRGGPK-PMQCXRHVSA-N MNXM13925 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine C44H80NO8P 0 782.0817 InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b16-14-,21-20-,25-23-,31-29-/t42-/m1/s1 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC chebi:73003 IIZPXYDJLKNOIY-JXPKJXOSSA-N MNXM13926 1-OH-Nogalamycinone C21H18O9 0 414.3622 InChI=1S/C21H18O9/c1-21(29)6-11(24)12-7(16(21)20(28)30-2)5-8-13(18(12)26)19(27)15-10(23)4-3-9(22)14(15)17(8)25/h3-5,11,16,22-24,26,29H,6H2,1-2H3/t11-,16-,21-/m0/s1 COC(=O)[C@@H]1c2cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@]1(C)O chebi:81876 ZBSRQGXAWDQXFX-VQDICGIKSA-N MNXM13935 1-palmitoyl-2-vernoloyl-phosphatidylcholine C42H80NO9P 0 773 InChI=1S/C42H80NO9P/c1-6-8-10-11-12-13-14-15-16-17-21-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-22-19-18-20-23-27-31-40-39(52-40)30-26-9-7-2/h23,27,38-40H,6-22,24-26,28-37H2,1-5H3/b27-23-/CRV:43+1,46-1 NA seed:cpd23509 NA MNXM13937 1-Penten-3-one C5H8O 0 84.1164 InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3 CCC(=O)C=C chebi:89945 JLIDVCMBCGBIEY-UHFFFAOYSA-N MNXM13942 1-phosphatidyl-myo-inositol 2-mannose NA seed:cpd21785 MNXM13944 1-phosphatidyl-P-myo-inositol 0 NA seed:cpd16761 MNXM13945 1-Pyrenylsulfate C16H9O4S -1 297.306 InChI=1S/C16H10O4S/c17-21(18,19)20-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H,17,18,19)/p-1 [O-]S(=O)(=O)Oc1ccc2ccc3cccc4ccc1c2c34 chebi:81620 PPWRGGIIPLXGJL-UHFFFAOYSA-M MNXM13955 10-formylmethionyl-tRNA(met) NA seed:cpd16193 MNXM13960 10-Oxabenzo[def]chrysen-9-one C19H10O2 0 270.2815 InChI=1S/C19H10O2/c20-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(19(14)21-16)18(13)17(11)12/h1-10H O=c1ccc2cc3ccc4cccc5ccc(c2o1)c3c45 chebi:81632 NHGPSFSQAVBCRE-UHFFFAOYSA-N MNXM13961 (10E,12Z)-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/p-1/b7-6-,9-8+ CCCCC\C=C/C=C/CCCCCCCCC([O-])=O chebi:44526 GKJZMAHZJGSBKD-NMMTYZSQSA-M MNXM13963 104-1 C25H23O9 -1 467.4453 InChI=1S/C25H24O9/c1-9-21(29)14(27)6-16(34-9)11-3-4-12-18(22(11)30)24(32)19-13(26)5-10-7-25(2,33)8-15(28)17(10)20(19)23(12)31/h3-5,9,14,16,21,26-27,29-30,33H,6-8H2,1-2H3/p-1/t9-,14-,16-,21-,25-/m1/s1 C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1ccc2C(=O)c3c(C(=O)c2c1O)c([O-])cc1C[C@@](C)(O)CC(=O)c31 chebi:31050 RPINDSDUVXDEGE-WUZSHGJPSA-M MNXM13965 11,12-Epoxyeicosatrienoic acid C20H31O3 -1 319.4589 InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6+,12-9+,13-10+ CCCCC\C=C\CC1OC1C\C=C\C\C=C\CCCC([O-])=O lipidmaps:LMFA03090011 DXOYQVHGIODESM-ATELOPIESA-M MNXM13970 11-Keto-testosterone C19H26O3 0 302.4079 InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C chebi:34133 WTPMRQZHJLJSBO-XQALERBDSA-N MNXM13976 11alpha,30-dihydroxy-beta-amyrin C30H50O3 0 458.7162 InChI=1S/C30H50O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20-24,31-33H,8-15,17-18H2,1-7H3/t20?,21-,22?,23+,24?,26+,27-,28+,29-,30-/m1/s1 [H][C@@]1(O)C=C2C3([H])C[C@@](C)(CO)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CCC3([H])C(C)(C)[C@@]([H])(O)CC[C@]3(C)C12[H] seed:cpd23986 LOBOMSGBFMNHBJ-AQJOBQINSA-N MNXM13977 12harachd C20H31O3 -1 NA bigg:12harachd NA MNXM13979 (12R)-hydroxy-(5Z,8Z,10E,14Z)-eicosatetraenoate C20H31O3 -1 319.4589 InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1 CCCCC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC([O-])=O chebi:83343 ZNHVWPKMFKADKW-ZYBDYUKJSA-M MNXM13980 (12S)-hydroxy-(5Z,8Z,10E,14Z)-eicosatetraenoate C20H31O3 -1 319.4589 InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 CCCCC\C=C/C[C@H](O)\C=C\C=C/C\C=C/CCCC([O-])=O chebi:90680 ZNHVWPKMFKADKW-LQWMCKPYSA-M MNXM13982 12,13,17-trihydroxyoctadeca-9-enoate C18H33O5 -1 329.4522 InChI=1S/C18H34O5/c1-15(19)11-10-13-17(21)16(20)12-8-6-4-2-3-5-7-9-14-18(22)23/h6,8,15-17,19-21H,2-5,7,9-14H2,1H3,(H,22,23)/p-1/b8-6- [H]\C(CCCCCCCC([O-])=O)=C(/[H])CC(O)C(O)CCCC(C)O seed:cpd23728 IYIVYYHFHGVWRB-VURMDHGXSA-M MNXM13983 12,13-DiHODE C18H31O4 -1 311.4369 InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16-17,19-20H,2,4-7,9,12-15H2,1H3,(H,21,22)/p-1/b10-3-,11-8- CC\C=C/CC(O)C(O)C\C=C/CCCCCCCC([O-])=O chebi:88461 RGRKFKRAFZJQMS-OOHFSOINSA-M MNXM13986 12-DIACYL-3-3-ETCETERA-GLYCEROL NA seed:cpd21797 MNXM13988 1,2-diacyl-3-O-[alpha-D-glucosyl-(1-> 2)-alpha-D-glucosyl]-sn-glycerol C17H26O15R2 0 OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O chebi:76166 MNXM13989 12HPET C20H31O4 -1 NA bigg:12HPET NA MNXM13991 a 12-hydroxyjasmonate sulfate C12H16O7S -2 304.317 InChI=1S/C12H18O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h1-2,9-10H,3-8H2,(H,14,15)(H,16,17,18)/p-2/b2-1- [O-]C(=O)CC1CCC(=O)C1C\C=C/CCOS([O-])(=O)=O metacyc:12-Hydroxyjasmonate-Sulfates MLUJBNROAVANKK-UPHRSURJSA-L MNXM13992 12-phosphonooxyoctadecanoate C18H34O6P -3 377.4344 InChI=1S/C18H37O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3 CCCCCCC(CCCCCCCCCCC([O-])=O)OP([O-])([O-])=O chebi:85134 QZULXZYUVCCXJM-UHFFFAOYSA-K MNXM13994 12RHPET C20H31O4 -1 NA bigg:12RHPET NA MNXM13995 (12S)-hydroxy-(5Z,8E,10E)-heptadecatrienoate C17H27O3 -1 279.395 InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b7-5-,8-6+,14-11+/t16-/m0/s1 CCCCC[C@H](O)\C=C\C=C\C\C=C/CCCC([O-])=O chebi:90694 KUKJHGXXZWHSBG-WBGSEQOASA-M MNXM13996 13,14-dihydro-15-oxo-PGF2alpha C20H33O5 -1 353.4736 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,18+,19-/m1/s1 CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O chebi:133374 VKTIONYPMSCHQI-XAGFEHLVSA-M MNXM14001 13-epi manoyl oxide C20H34O 0 290.4834 InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15?,16?,18-,19+,20-/m1/s1 [H]C12CC[C@@]3(C)O[C@@](C)(CCC3([H])[C@@]1(C)CCCC2(C)C)C=C seed:cpd23562 IGGWKHQYMAJOHK-DBYSVDLZSA-N MNXM14009 15,16-DiHODE C18H31O4 -1 311.4369 InChI=1S/C18H32O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4,6,10,12,16-17,19-20H,2-3,5,7-9,11,13-15H2,1H3,(H,21,22)/p-1/b6-4-,12-10- CCC(O)C(O)C\C=C/C\C=C/CCCCCCCC([O-])=O chebi:88465 LKLLJYJTYPVCID-OHPMOLHNSA-M MNXM14012 16, 17-dihydro-16alpha, 17-dihydroxy GA12 C20H28O6 -2 364.4338 InChI=1S/C20H30O6/c1-17-6-3-7-18(2,16(24)25)14(17)13(15(22)23)19-8-11(4-5-12(17)19)20(26,9-19)10-21/h11-14,21,26H,3-10H2,1-2H3,(H,22,23)(H,24,25)/p-2/t11-,12?,13-,14?,17+,18-,19-,20+/m1/s1 [H][C@@]12C[C@@]3(C[C@]1(O)CO)C([H])(CC2)[C@]1(C)CCC[C@@](C)(C([O-])=O)C1([H])[C@]3([H])C([O-])=O seed:cpd23373 BOUZNRKTKNKATH-OSBQAZNLSA-L MNXM14013 16, 17-dihydro-16alpha, 17-dihydroxy GA4 C19H25O7 -1 365.3981 InChI=1S/C19H26O7/c1-16-11(21)4-5-19(26-15(16)24)10-3-2-9-6-17(10,7-18(9,25)8-20)12(13(16)19)14(22)23/h9-13,20-21,25H,2-8H2,1H3,(H,22,23)/p-1/t9-,10-,11+,12-,13-,16+,17-,18+,19?/m1/s1 [H][C@@]12C[C@@]3(C[C@]1(O)CO)[C@@]([H])(CC2)C12CC[C@]([H])(O)[C@](C)(C(=O)O1)[C@@]2([H])[C@]3([H])C([O-])=O seed:cpd23370 PXILXJZAZQLESA-LPIKZIKBSA-M MNXM14014 16, 17-dihydro-16alpha, 17-dihydroxy GA9 C19H25O6 -1 349.3987 InChI=1S/C19H26O6/c1-16-5-2-6-19(25-15(16)23)11-4-3-10-7-17(11,8-18(10,24)9-20)12(13(16)19)14(21)22/h10-13,20,24H,2-9H2,1H3,(H,21,22)/p-1/t10-,11-,12-,13-,16+,17-,18+,19?/m1/s1 [H][C@@]12C[C@@]3(C[C@]1(O)CO)[C@@]([H])(CC2)C12CCC[C@](C)(C(=O)O1)[C@@]2([H])[C@]3([H])C([O-])=O seed:cpd23374 OXEMPUBMLFVGQQ-XAGBHBTISA-M MNXM14016 (1->6)-alpha-D-mannosyloligosaccharide chebi:16662 MNXM14018 16-alpha--hydroxygypsogenic acid-28-beta-D-glucoside C36H55O11 -1 663.8158 InChI=1S/C36H56O11/c1-31(2)13-14-36(30(45)47-28-27(42)26(41)25(40)20(17-37)46-28)19(15-31)18-7-8-21-32(3)11-10-23(38)35(6,29(43)44)22(32)9-12-33(21,4)34(18,5)16-24(36)39/h7,19-28,37-42H,8-17H2,1-6H3,(H,43,44)/p-1/t19?,20?,21?,22?,23-,24?,25+,26-,27-,28?,32+,33+,34+,35-,36+/m0/s1 [H][C@]1(O)CC[C@@]2(C)C([H])(CC[C@]3(C)C2([H])CC=C2C4([H])CC(C)(C)CC[C@]4(C(=O)OC4([H])OC([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]4([H])O)C([H])(O)C[C@@]32C)[C@]1(C)C([O-])=O seed:cpd25699 HLXPBKFHRUAJIQ-IJOZASFTSA-M MNXM14023 16S-rRNA-2-O-methylcytidine1402 NA seed:cpd21811 MNXM14024 16S-rRNA-2-O-methylcytidine1409 NA seed:cpd21812 MNXM14025 16S-rRNA-5-O-methylcytosine1407 NA seed:cpd21813 MNXM14026 16S-rRNA-5-O-methylcytosine967 NA seed:cpd21814 MNXM14027 16S-rRNA-7-methylguanine1405 NA seed:cpd21815 MNXM14028 16S-rRNA-adenine1408 NA seed:cpd21824 MNXM14029 16S-rRNA-adenine1518-adenine1519 NA seed:cpd21825 MNXM14030 16S-rRNA-cytidine1409 NA seed:cpd21827 MNXM14031 16S-rRNA-cytosine1407 NA seed:cpd21828 MNXM14032 16S-rRNA-cytosine967 NA seed:cpd21829 MNXM14033 16S-rRNA-guanine-1207 NA seed:cpd21830 MNXM14034 16S-rRNA-guanine-1405 NA seed:cpd21831 MNXM14035 16S-rRNA-guanine-527 NA seed:cpd21832 MNXM14036 16S-rRNA-guanine-966 NA seed:cpd21833 MNXM14037 16S-rRNA-guanine1516 NA seed:cpd21834 MNXM14038 16S-rRNA-N1-methyladenine1408 NA seed:cpd21816 MNXM14039 16S-rRNA-N2-methylguanine1207 NA seed:cpd21817 MNXM14040 16S-rRNA-N2-methylguanine966 NA seed:cpd21818 MNXM14041 16S-rRNA-N2methylguanine1516 NA seed:cpd21819 MNXM14042 16S-rRNA-N3-methyluracil1498 NA seed:cpd21820 MNXM14043 16S-rRNA-N4-methylcytidine1402 NA seed:cpd21821 MNXM14044 16S-rRNA-N6-dimethyladenine1518-1519 NA seed:cpd21822 MNXM14045 16S-rRNA-N7-methylguanine527 NA seed:cpd21823 MNXM14046 16S-rRNA-uracil1498 NA seed:cpd21836 MNXM14054 18harachd C20H31O3 -1 NA bigg:18harachd NA MNXM14055 18S-rRNA-adenine1779-adenine1780 NA seed:cpd21844 MNXM14056 18S-rRNA-N6-dimethyladenine1779-1780 NA seed:cpd21843 MNXM14058 19-Norandrostenedione C18H24O2 0 272.382 InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] chebi:34187 JRIZOGLBRPZBLQ-QXUSFIETSA-N MNXM14065 1D-6-O-methyl-myo-inositol C7H14O6 0 194.1825 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O chebi:28762 DSCFFEYYQKSRSV-HYBKHIPXSA-N MNXM14070 1D-myo-Inositol 5-diphosphate pentakisphosphate C6H19O27P7 0 NA seed:cpd18040 MNXM14073 benzimidazolide C7H6N2 0 118.1359 InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) c1nc2ccccc2[nH]1 chebi:33173 HYZJCKYKOHLVJF-UHFFFAOYSA-N MNXM14074 1L-1-O-(indol-3-yl)acetyl-myo-inositol C16H19NO7 0 337.3246 InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m0/s1 O[C@H]1[C@H](O)[C@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@@H]1O chebi:52044 XUACNUJFOIKYPQ-IATJYDTKSA-N MNXM14082 2'-DEOXYCOFORMYCIN C11H16N4O4 0 268.2691 InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1 [H][C@]1(O)C[C@@]([H])(O[C@]1([H])CO)n1cnc2c1NC=NC[C@@]2([H])O chebi:41829 FPVKHBSQESCIEP-JQCXWYLXSA-N MNXM14106 2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate) C18H16N4O6S4 -2 514 InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/b19-17-,20-18+/CRV:31.6,32.6 NA seed:cpd23584 NA MNXM14109 2,2'-dithiodiethanol C4H10O2S2 0 154.251 InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2 OCCSSCCO chebi:43136 KYNFOMQIXZUKRK-UHFFFAOYSA-N MNXM14120 2,3-DCP C6H4Cl2O 0 163.001 InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H Oc1cccc(Cl)c1Cl seed:cpd22858 UMPSXRYVXUPCOS-UHFFFAOYSA-N MNXM14123 2,3-dimethyl-1,4-naphthoquinone C12H10O2 0 186.2066 InChI=1S/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3 CC1=C(C)C(=O)c2ccccc2C1=O seed:cpd26465 LGFDNUSAWCHVJN-UHFFFAOYSA-N MNXM14124 2,3-Dimethylphenol C8H10O 0 122.1644 InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3 Cc1cccc(O)c1C hmdb:HMDB32148 QWBBPBRQALCEIZ-UHFFFAOYSA-N MNXM14128 2,3-O-digalloyl-1,4,6-tri-O-beta-D-galloylglucose C55H39O34 -1 1243.8783 InChI=1S/C55H40O34/c56-23-1-16(2-24(57)38(23)68)48(75)82-15-37-45(86-51(78)19-7-29(62)41(71)30(63)8-19)46(87-52(79)21-11-33(66)43(73)35(13-21)83-49(76)17-3-25(58)39(69)26(59)4-17)47(55(85-37)89-54(81)20-9-31(64)42(72)32(65)10-20)88-53(80)22-12-34(67)44(74)36(14-22)84-50(77)18-5-27(60)40(70)28(61)6-18/h1-14,37,45-47,55-74H,15H2/p-1/t37-,45-,46+,47-,55+/m1/s1 [H][C@]1(COC(=O)c2cc(O)c(O)c(O)c2)O[C@@]([H])(OC(=O)c2cc(O)c(O)c(O)c2)[C@]([H])(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@@]([H])(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@]1([H])OC(=O)c1cc(O)c(O)c(O)c1 seed:cpd25510 CWFXJAOBRIWZTE-YIVDHKKMSA-M MNXM14130 Epicatechin-(4beta->8)-ent-epicatechin C30H26O12 0 578.5202 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29+/m0/s1 [H][C@]1(O)Cc2c(O)cc(O)c(c2O[C@@]1([H])c1ccc(O)c(O)c1)[C@@]1([H])c2c(O)cc(O)cc2O[C@]([H])(c2ccc(O)c(O)c2)[C@]1([H])O seed:cpd07110 XFZJEEAOWLFHDH-DQPHOHOGSA-N MNXM14134 2,4-Dioxotetrahydropyrimidine C4H6N2O2 0 114 NA seed:cpd02437 MNXM14139 2,5-dichloro-4-methyl-muconolactone C7H5Cl2O4 -1 224.019 InChI=1S/C7H6Cl2O4/c1-7(4(9)5(10)11)2-3(8)6(12)13-7/h2,4H,1H3,(H,10,11)/p-1 CC1(OC(=O)C(Cl)=C1)C(Cl)C([O-])=O seed:cpd22856 OWFNQSUVNYAOKE-UHFFFAOYSA-M MNXM14140 2,5-dichlorobenzoic acid C7H3Cl2O2 -1 190.004 InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)/p-1 [O-]C(=O)c1cc(Cl)ccc1Cl chebi:132298 QVTQYSFCFOGITD-UHFFFAOYSA-M MNXM14141 2,5-dichlorotoluene C7H6Cl2 0 161.029 InChI=1S/C7H6Cl2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3 Cc1cc(Cl)ccc1Cl seed:cpd22839 KFAKZJUYBOYVKA-UHFFFAOYSA-N MNXM14142 2,5-dihydroxybenzoate 2-O-beta-D-glucoside C13H15O9 -1 315.2533 InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(15)3-6(7)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/p-1/t8-,9-,10+,11-,13-/m1/s1 [H][C@]1(CO)O[C@@]([H])(Oc2ccc(O)cc2C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd23518 GEZJVEGHJRPQEX-BZNQNGANSA-M MNXM14143 2,5-dihydroxybenzoate 5-O-beta-D-glucoside C13H15O9 -1 315.2533 InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/p-1/t8-,9-,10+,11-,13-/m1/s1 [H][C@]1(CO)O[C@@]([H])(Oc2ccc(O)c(c2)C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd23519 CBTFERBMQQAROP-BZNQNGANSA-M MNXM14145 Thermophillin C8H8O4 0 168.1467 InChI=1S/C8H8O4/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3 COC1=CC(=O)C(OC)=CC1=O hmdb:HMDB34335 RMMPZDDLWLALLJ-UHFFFAOYSA-N MNXM14150 2,6-diaminopimelate(2-) C7H14N2O4 0 190.1971 InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) [NH3+]C(CCCC([NH3+])C([O-])=O)C([O-])=O chebi:23671 GMKMEZVLHJARHF-UHFFFAOYSA-N MNXM14152 2,6-dinitrotoluene C7H6N2O4 0 182.1335 InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3 Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O chebi:957 XTRDKALNCIHHNI-UHFFFAOYSA-N MNXM14164 2-(pentaprenyloxy)dihydrophenazine C37H50N2O 0 538.8057 InChI=1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-25,27,38-39H,9-12,14,16,18,20,26H2,1-6H3/b29-15+,30-17+,31-19+,32-25+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COc1ccc2Nc3ccccc3Nc2c1 chebi:11573 CUHQFDMJGFZXLP-QVNVCYKHSA-N MNXM14168 2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetyl-coA C29H40N7O19P3S -4 915.652 InChI=1S/C29H44N7O19P3S/c1-28(2,23(41)26(42)32-8-6-18(38)31-9-10-59-19(39)11-29(43)7-4-3-5-17(29)37)13-52-58(49,50)55-57(47,48)51-12-16-22(54-56(44,45)46)21(40)27(53-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,37,40-41,43H,6,8-13H2,1-2H3,(H,31,38)(H,32,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/t16?,17-,21?,22?,23?,27?,29-/m0/s1 [H]C(O)(C([O-])=[NH+]CCC([O-])=[NH+]CCSC(=O)C[C@@]1(O)C=CC=C[C@]1([H])O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1([H])OC([H])(n2cnc3c(N)ncnc23)C([H])(O)C1([H])OP([O-])([O-])=O seed:cpd22525 FGLOXTAZEAOLJK-OXTXSPCOSA-J MNXM14173 1-O-alkyl-2-acyl-sn-glycero-3-phosphocholine C9H18NO7PR2 0 C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])OC([*])=O chebi:36702 MNXM14177 1,2-alpha-D-Mannosylheteroglycan chebi:509 MNXM14187 2-amino-3-hydroxybutanoic acid C4H9NO3 0 119.1192 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) CC(O)C([NH3+])C([O-])=O chebi:38263 AYFVYJQAPQTCCC-UHFFFAOYSA-N MNXM14188 2-amino-3-methyl-3,7-dihydro-6H-purin-6-one C6H7N5O 0 165.1527 InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12) Cn1c(N)nc(=O)c2[nH]cnc12 chebi:27564 XHBSBNYEHDQRCP-UHFFFAOYSA-N MNXM14189 2-Amino-3-methylbenzate C20H44N7O5S 3 494 NA seed:cpd16385 MNXM14190 2-amino-3-methylpentanoic acid C6H13NO2 0 131.1729 InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CCC(C)C([NH3+])C([O-])=O chebi:38264 AGPKZVBTJJNPAG-UHFFFAOYSA-N MNXM14193 2-amino-4,6-dinitrotoluene glucoside C13H17N3O9 0 359.2888 InChI=1S/C13H17N3O9/c1-5-7(2-6(15(21)22)3-8(5)16(23)24)14-13-12(20)11(19)10(18)9(4-17)25-13/h2-3,9-14,17-20H,4H2,1H3/t9-,10-,11+,12-,13?/m1/s1 Cc1c(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(cc1[N+]([O-])=O)[N+]([O-])=O metacyc:CPD-10452 CMGFICSLNOXZET-HENWMNBSSA-N MNXM14196 2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine C9H9N5O5 0 267 InChI=1S/C9H8N5O5/c1-2(15)5(16)3-8(18)14(19)6-4(11-3)7(17)13-9(10)12-6/h8,18-19H,1H3,(H2,10,13,17)/q-1/CRV:4-1 NA seed:cpd03112 NA MNXM14199 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one C6H7N5O 0 165.1527 InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12) Cn1cnc2nc(N)[nH]c(=O)c12 chebi:28664 FZWGECJQACGGTI-UHFFFAOYSA-N MNXM14205 2-benzoyloxy-3-butenylglucosinolate C18H22NO11S2 -1 493 InChI=1S/C18H23NO11S2/c1-2-11(28-17(24)10-6-4-3-5-7-10)8-13(19-30-32(25,26)27)31-18-16(23)15(22)14(21)12(9-20)29-18/h2-7,11-12,14-16,18,20-23H,1,8-9H2,(H,25,26,27)/b19-13-/t11?,12-,14-,15+,16-,18+/m1/s1/CRV:32.6 NA seed:cpd23420 NA MNXM14207 2-bromobenzoate C7H4BrO2 -1 200.01 InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 [O-]C(=O)c1ccccc1Br seed:cpd22909 XRXMNWGCKISMOH-UHFFFAOYSA-M MNXM14208 2-butyl-4-hydroxy-5-methyl-3(2H)-furanone C9H14O3 0 170.2057 InChI=1S/C9H14O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h7,10H,3-5H2,1-2H3 CCCCC1OC(C)=C(O)C1=O seed:cpd22603 NSQYDLCQAQCMGE-UHFFFAOYSA-N MNXM14212 2-carboxy-L-threo-pentonate C6H8O8 -2 208.124 InChI=1S/C6H10O8/c7-1-2(8)3(9)6(14,4(10)11)5(12)13/h2-3,7-9,14H,1H2,(H,10,11)(H,12,13)/p-2 OCC(O)C(O)C(O)(C([O-])=O)C([O-])=O seed:cpd24090 CQIRJDZGDXTXKF-UHFFFAOYSA-L MNXM14214 2-carboxymuconate C7H3O6 -3 183.0968 InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b3-1+ [H]\C(C=C(C([O-])=O)C([O-])=O)=C(\[H])C([O-])=O seed:cpd21862 SLUDRBHRUDRZJZ-HNQUOIGGSA-K MNXM14217 2-chloro-4-fluoromuconolactone C6H3ClFO4 -1 193.538 InChI=1S/C6H4ClFO4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1/t6-/m1/s1 [O-]C(=O)C[C@]1(F)OC(=O)C(Cl)=C1 seed:cpd22866 BBAKTVCTZKYZGA-ZCFIWIBFSA-M MNXM14218 2-chloro-4-methyl-cis-dienelactone C7H6ClO4 -1 189.574 InChI=1S/C7H7ClO4/c1-7(3-5(9)10)2-4(8)6(11)12-7/h2H,3H2,1H3,(H,9,10)/p-1 CC1(CC([O-])=O)OC(=O)C(Cl)=C1 seed:cpd22753 BDTNFJWOCDMXJH-UHFFFAOYSA-M MNXM14219 2-chloro-4-methyl-phenoxyacetate C9H8ClO3 -1 199.612 InChI=1S/C9H9ClO3/c1-6-2-3-8(7(10)4-6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1 Cc1ccc(OCC([O-])=O)c(Cl)c1 seed:cpd22756 PNTSMIMYOILILJ-UHFFFAOYSA-M MNXM14228 2-Dehydropyranoses C6H10O6 0 178.14 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2 OCC1OC(O)C(=O)C(O)C1O seed:cpd21865 FYWIDDXZIOQEQU-UHFFFAOYSA-N MNXM14235 2-Descarboxy-betanidin C17H16N2O6 0 344.3187 InChI=1S/C17H16N2O6/c20-14-7-10-2-4-19(13(10)8-15(14)21)3-1-9-5-11(16(22)23)18-12(6-9)17(24)25/h1,3,5,7-8,12H,2,4,6H2,(H4,20,21,22,23,24,25)/t12-/m0/s1 Oc1cc2CC\[N+](=C/C=C3\C[C@H]([NH2+]C(=C3)C([O-])=O)C([O-])=O)c2cc1O chebi:81320 GHQCCRRSVBDNAW-LBPRGKRZSA-N MNXM14240 2-fluorobenzoyl-CoA C28H35FN7O17P3S -4 885.601 InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1F chebi:27490 JJZDBMQDENLSBH-TYHXJLICSA-J MNXM14242 2-heptyl-3-hydroxy-4(1H)-quinolone C16H21NO2 0 259.3434 InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18) CCCCCCCc1[nH]c2ccccc2c(=O)c1O chebi:29472 CEIUIHOQDSVZJQ-UHFFFAOYSA-N MNXM14246 2-hydroxy fatty acid C2H2O3R -1 OC([*])C([O-])=O chebi:76176 MNXM14248 2-hydroxy-4-isopropenylcyclohexanecarboxylic acid C10H15O3 -1 183.2248 InChI=1S/C10H16O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h7-9,11H,1,3-5H2,2H3,(H,12,13)/p-1 CC(=C)C1CCC(C(O)C1)C([O-])=O chebi:37379 MYINPIFJBYJQKQ-UHFFFAOYSA-M MNXM14249 atrazine-desethyl-2-hydroxy C6H11N5O 0 169.1844 InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) CC(C)Nc1nc(N)nc(O)n1 chebi:83463 GCKLGRUZDXSATG-UHFFFAOYSA-N MNXM14250 2-hydroxy-4-methylvalerate C6H11O3 -1 131.1503 InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1 CC(C)CC(O)C([O-])=O chebi:133577 LVRFTAZAXQPQHI-UHFFFAOYSA-M MNXM14251 2-hydroxy-5-nitropenta-2,4-dienoate C5H4NO5 -1 159 InChI=1S/C5H5NO5/c7-4(5(8)9)2-1-3-6(10)11/h1-3,7H,(H,8,9)/b3-1+,4-2+/CRV:6.5 NA seed:cpd25578 NA MNXM14253 2-hydroxy-6-oxo-2,4-heptadienoate C7H7O4 -1 155.1286 InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1/b3-2+,6-4- CC(=O)C=CC=C(O)C([O-])=O chebi:90887 HVZGWILTESYJSP-ZPYFUIHZSA-M MNXM14254 2-hydroxy-AMP C10H12N5O8P -2 361.2058 InChI=1S/C10H14N5O8P/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1 Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:65129 CGCGQFDYTLYDPF-UUOKFMHZSA-L MNXM14255 2-hydroxy-ATP C10H12N5O14P3 -4 519.1509 InChI=1S/C10H16N5O14P3/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1 Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:65119 DJHOBIUAJLDRDQ-UUOKFMHZSA-J MNXM14257 2-hydroxy-N-methyl-5-oxoproline C6H8NO4 -1 158.1326 InChI=1S/C6H9NO4/c1-7-4(8)2-3-6(7,11)5(9)10/h11H,2-3H2,1H3,(H,9,10)/p-1/t6-/m1/s1 CN1C(=O)CC[C@@]1(O)C([O-])=O seed:cpd24098 IGPPKFIAGCXMMN-ZCFIWIBFSA-M MNXM14259 2-hydroxyhexanoate C6H11O3 -1 131.1503 InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1 CCCCC(O)C([O-])=O chebi:133738 NYHNVHGFPZAZGA-UHFFFAOYSA-M MNXM14262 2-hydroxyhexadecanoate C16H31O3 -1 271.4161 InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1 CCCCCCCCCCCCCCC(O)C([O-])=O chebi:65097 JGHSBPIZNUXPLA-UHFFFAOYSA-M MNXM14263 2-hydroxylamino-4,6-dinitrotoluene-C3-glucoside C13H17N3O10 0 375.2882 InChI=1S/C13H17N3O10/c1-4-5(15(22)23)2-6(16(24)25)8(9(4)14-21)13-12(20)11(19)10(18)7(3-17)26-13/h2,7,10-14,17-21H,3H2,1H3/t7-,10-,11+,12-,13?/m1/s1 Cc1c(NO)c(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(cc1[N+]([O-])=O)[N+]([O-])=O metacyc:CPD-10449 LQVHMKSGVVHSHF-DDSNRORXSA-N MNXM14264 2-hydroxylamino-4,6-dinitrotoluene-O-glucoside C13H17N3O10 0 375.2882 InChI=1S/C13H17N3O10/c1-5-7(2-6(15(21)22)3-8(5)16(23)24)14-26-13-12(20)11(19)10(18)9(4-17)25-13/h2-3,9-14,17-20H,4H2,1H3/t9-,10-,11+,12-,13?/m1/s1 Cc1c(NOC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(cc1[N+]([O-])=O)[N+]([O-])=O metacyc:CPD-10448 FDHKZWGRIMCNIS-HENWMNBSSA-N MNXM14266 2-hydroxynaringenin C15H12O6 0 288.2522 InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)15(20)7-12(19)14-11(18)5-10(17)6-13(14)21-15/h1-6,16-18,20H,7H2 Oc1ccc(cc1)C1(O)CC(=O)c2c(O)cc(O)cc2O1 metacyc:CPD-15074 NFENYLPEYDNIMO-UHFFFAOYSA-N MNXM14267 2-hydroxypentanoate C5H9O3 -1 117.1237 InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1 CCCC(O)C([O-])=O chebi:60630 JRHWHSJDIILJAT-UHFFFAOYSA-M MNXM14268 2-hydroxy-5,10-diazaanthracene C12H8N2O 0 196.2047 InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,14H O=c1ccc2nc3ccccc3[nH]c2c1 seed:cpd25727 AZHUGLQVXUMICS-UHFFFAOYSA-N MNXM14269 2-hydroxypropyl-CoM C5H11O4S2 -1 199.269 InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1 CC(O)CSCCS([O-])(=O)=O chebi:24744 QWNJCCLFGYAGRK-UHFFFAOYSA-M MNXM14270 2-hydroxysuccinamate C4H6NO4 -1 132.0953 InChI=1S/C4H7NO4/c5-3(7)1-2(6)4(8)9/h2,6H,1H2,(H2,5,7)(H,8,9)/p-1 OC(CC([O-])=[NH2+])C([O-])=O seed:cpd21874 RTTYFXMXRFYCHM-UHFFFAOYSA-M MNXM14271 2-iodobenzoic acid C7H4IO2 -1 247.0105 InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 [O-]C(=O)c1ccccc1I chebi:287979 CJNZAXGUTKBIHP-UHFFFAOYSA-M MNXM14272 2-oxopalmitic acid C16H29O3 -1 269.4002 InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h2-14H2,1H3,(H,18,19)/p-1 CCCCCCCCCCCCCCC(=O)C([O-])=O chebi:86988 ZVNHILZUTNYFGT-UHFFFAOYSA-M MNXM14276 2-LYSOPHOSPHATIDYLETHANOLAMINES NA seed:cpd21878 MNXM14279 2-methoxy-6-all-trans-polyprenyl-1,4-benzoquinol (C5H8)nC7H8O3 0 InChI=1S/C12H16O3/c1-8(2)4-5-9-6-10(13)7-11(15-3)12(9)14/h4,6-7,13-14H,5H2,1-3H3 [H]C\C(C)=C\Cc1cc(O)cc(OC)c1O chebi:84166 SOEJSSSCVQVNAV-UHFFFAOYSA-N MNXM14284 2-Methoxybenzaldehyde C8H8O2 0 136.1479 InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3 COc1ccccc1C=O sabiork:18772 PKZJLOCLABXVMC-UHFFFAOYSA-N MNXM14287 2-Methyl-3-oxoadipate C7H8O5 -2 172.1365 InChI=1S/C7H10O5/c1-4(7(11)12)5(8)2-3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 CC(C([O-])=O)C(=O)CCC([O-])=O chebi:81658 DBHGTJWNUJZZOA-UHFFFAOYSA-L MNXM14288 2-methyladenosine 5'-monophosphate C11H14N5O7P -2 359.233 InChI=1S/C11H16N5O7P/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3,5,7-8,11,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/p-2/t5-,7-,8-,11-/m1/s1 Cc1nc(N)c2ncn([C@@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2n1 chebi:74770 DEYSCYWEHGTTSA-IOSLPCCCSA-L MNXM14289 2-methyl-cis-dienelactone C7H5O4 -1 153.1127 InChI=1S/C7H6O4/c1-4-2-5(3-6(8)9)11-7(4)10/h2-3H,1H3,(H,8,9)/p-1/b5-3+ [H]\C(C([O-])=O)=C1/OC(=O)C(C)=C1 seed:cpd22758 HXXINAAENBITMD-HWKANZROSA-M MNXM14291 2-methyl-trans-dienelactone C7H5O4 -1 153.1127 InChI=1S/C7H6O4/c1-4-2-5(3-6(8)9)11-7(4)10/h2-3H,1H3,(H,8,9)/p-1/b5-3- [H]\C(C([O-])=O)=C1\OC(=O)C(C)=C1 seed:cpd22760 HXXINAAENBITMD-HYXAFXHYSA-M MNXM14293 2-methyladenosine C11H15N5O4 0 281.2679 InChI=1S/C11H15N5O4/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,14,15)/t5-,7-,8-,11-/m1/s1 Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 chebi:19688 IQZWKGWOBPJWMX-IOSLPCCCSA-N MNXM14299 2-naphthol 6'-O-malonylglucoside C19H19O9 -1 391.3493 InChI=1S/C19H20O9/c20-14(21)8-15(22)26-9-13-16(23)17(24)18(25)19(28-13)27-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13,16-19,23-25H,8-9H2,(H,20,21)/p-1/t13-,16-,17+,18-,19-/m1/s1 [H][C@]1(COC(=O)CC([O-])=O)O[C@@]([H])(Oc2ccc3ccccc3c2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd23993 AUARYYUGYYPPDD-LQDZTQBFSA-M MNXM14303 2-nitrotoluene C7H7NO2 0 137.136 InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3 Cc1ccccc1[N+]([O-])=O chebi:33098 PLAZTCDQAHEYBI-UHFFFAOYSA-N MNXM14306 2-O-acetyl-Rhamnogalacturns NA seed:cpd21896 MNXM14308 2-O-MeCytidine4-tRNAGLY-GCC NA seed:cpd21889 MNXM14309 2-O-Methyl-RNAs NA seed:cpd21890 MNXM14311 2-O-Methylcytidine-32-tRNAs NA seed:cpd21891 MNXM14312 2-O-Methylcytidine-34-tRNAs NA seed:cpd21892 MNXM14313 2-O-methylcytidine-56-tRNAs NA seed:cpd21897 MNXM14314 2-O-methylcytosine C5H7N3O 0 125.1286 InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8) COc1nccc(N)n1 chebi:70854 DHYLZDVDOQLEAQ-UHFFFAOYSA-N MNXM14315 2-O-Methylguanosine18 NA seed:cpd21893 MNXM14316 2-O-methyluridine2479-in-23S-rRNA NA seed:cpd21898 MNXM14317 2-O-Methyluridine32-tRNA NA seed:cpd21894 MNXM14318 2-O-Methyluridine44-tRNASer NA seed:cpd21895 MNXM14323 2-Or-3-Hydroxy-Fatty-Acids NA seed:cpd21903 MNXM14326 2-oxo-3-hexenodiote NA seed:cpd16226 MNXM14327 2-oxo-3-p-tolylpropanate C9H7O3 0 NA seed:cpd17048 MNXM14329 2-oxo-4-hexenediote NA seed:cpd16225 MNXM14334 2-oxobrimonidine C11H11BrN5O 1 309.141 InChI=1S/C11H10BrN5O/c12-9-6(17-11-13-3-4-14-11)1-2-7-10(9)15-5-8(18)16-7/h1-2,5H,3-4H2,(H,16,18)(H2,13,14,17)/p+1 Brc1c(NC2=[NH+]CCN2)ccc2[nH]c(=O)cnc12 hmdb:HMDB61101 BUVCZMAMYHMOPB-UHFFFAOYSA-O MNXM14335 2-oxobut-3-enoic acid C4H3O3 -1 99.0654 InChI=1S/C4H4O3/c1-2-3(5)4(6)7/h2H,1H2,(H,6,7)/p-1 [O-]C(=O)C(=O)C=C chebi:74021 DGUBLKUCHAAUFT-UHFFFAOYSA-M MNXM14337 2-oxohepta--3,5-dienedioate C7H4O5 -2 168.1048 InChI=1S/C7H6O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2- [H]\C(\C(\[H])=C(/[H])C(=O)C([O-])=O)=C(/[H])C([O-])=O seed:cpd23550 WCKGDNDMGBXASH-TZFCGSKZSA-L MNXM14340 2-pentenal C5H8O 0 84.1164 InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+ [H]C(=O)C([H])=C([H])CC chebi:61722 DTCCTIQRPGSLPT-ONEGZZNKSA-N MNXM14344 2-phenylethyl beta-D-glucopyranoside C14H20O6 0 284.305 InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11-,12+,13-,14?/m1/s1 OC[C@H]1OC(OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O metacyc:CPD-14528 MLRIJUWUQTVDQE-RQICVUQASA-N MNXM14345 Phenylethyl primeveroside C19H28O10 0 416.4196 InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2 OC1COC(OCC2OC(OCCc3ccccc3)C(O)C(O)C2O)C(O)C1O hmdb:HMDB41274 ZRGXCWYRIBRSQA-UHFFFAOYSA-N MNXM14349 2-propenyl-thiohydroximate-O-sulfate C4H5NO4S2 -2 197 InChI=1S/C4H7NO4S2/c1-2-3-4(10)5-9-11(6,7)8/h2H,1,3H2,(H,5,10)(H,6,7,8)/CRV:11.6 NA seed:cpd23267 NA MNXM14351 2-sinapoyloxy-3-butenylglucosinolate C22H28NO14S2 -1 595 InChI=1S/C22H29NO14S2/c1-4-12(35-17(25)6-5-11-7-13(33-2)18(26)14(8-11)34-3)9-16(23-37-39(30,31)32)38-22-21(29)20(28)19(27)15(10-24)36-22/h4-8,12,15,19-22,24,26-29H,1,9-10H2,2-3H3,(H,30,31,32)/b6-5+,23-16-/t12?,15-,19-,20+,21-,22+/m1/s1/CRV:39.6 NA seed:cpd23422 NA MNXM14354 2-trans-4-cis-dienoyl-CoAs NA seed:cpd21918 MNXM14357 tridecan-2-one C13H26O 0 198.3449 InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3 CCCCCCCCCCCC(C)=O chebi:77928 CYIFVRUOHKNECG-UHFFFAOYSA-N MNXM14358 2-ureido-propionate C4H7N2O3 -1 131.1105 InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/p-1 CC(NC([O-])=[NH2+])C([O-])=O seed:cpd21912 LUSWEUMSEVLFEQ-UHFFFAOYSA-M MNXM14360 2-vinyl-[4H]-1,3-dithin C6H8S2 0 144.258 InChI=1S/C6H8S2/c1-2-6-7-4-3-5-8-6/h2-4,6H,1,5H2 C=CC1SCC=CS1 seed:cpd25634 XUKBDTUPIIADOP-UHFFFAOYSA-N MNXM14368 21S-rRNA-2-O-methyluridine2791 NA seed:cpd21920 MNXM14369 21S-rRNA-uridine-2791 NA seed:cpd21922 MNXM14372 23-cyclic-nucloetide-PO4 NA seed:cpd21928 MNXM14373 aldono-1,5-lactone C6H10O6 0 178.14 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2 OCC1OC(=O)C(O)C(O)C1O chebi:74105 PHOQVHQSTUBQQK-UHFFFAOYSA-N MNXM14380 23S-rRNA-2-methyladenine2503 NA seed:cpd21935 MNXM14381 23S-rRNA-2-O-methyladenosine1067 NA seed:cpd21930 MNXM14382 23S-rRNA-2-O-methylcytidine1920 NA seed:cpd21931 MNXM14383 23S-rRNA-2-O-methylcytidine2498 NA seed:cpd21932 MNXM14384 23S-rRNA-2-O-methylguanosine2251 NA seed:cpd21933 MNXM14385 23S-rRNA-2-O-methyluridine2552 NA seed:cpd21934 MNXM14386 23S-rRNA-5-methylcytosine1962 NA seed:cpd21936 MNXM14387 23S-rRNA-5-methyluracil1939 NA seed:cpd21937 MNXM14388 23S-rRNA-5-methyluracil747 NA seed:cpd21938 MNXM14389 23S-rRNA-8-methyladenine2503 NA seed:cpd21939 MNXM14390 23S-rRNA-adenine-1618 NA seed:cpd21947 MNXM14391 23S-rRNA-adenine-2085 NA seed:cpd21948 MNXM14392 23S-rRNA-adenosine-1067 NA seed:cpd21950 MNXM14393 23S-rRNA-cytidine-1920 NA seed:cpd21951 MNXM14394 23S-rRNA-cytidine-2498 NA seed:cpd21952 MNXM14395 23S-rRNA-cytosine-1962 NA seed:cpd21953 MNXM14396 23S-rRNA-guanine-1835 NA seed:cpd21954 MNXM14397 23S-rRNA-guanine-2069 NA seed:cpd21955 MNXM14398 23S-rRNA-guanine-2445 NA seed:cpd21956 MNXM14399 23S-rRNA-guanine-2551 NA seed:cpd21957 MNXM14400 23S-rRNA-guanine-745 NA seed:cpd21958 MNXM14401 23S-rRNA-guanine-748 NA seed:cpd21959 MNXM14402 23S-rRNA-N1-methylguanine745 NA seed:cpd21940 MNXM14403 23S-rRNA-N1-methylguanine748 NA seed:cpd21941 MNXM14404 23S-rRNA-N2-methylguanine1835 NA seed:cpd21942 MNXM14405 23S-RRNA-N2-METHYLGUANINE2445 NA seed:cpd21929 MNXM14406 23S-rRNA-N3-methylpseudouridine1915 NA seed:cpd21943 MNXM14407 23S-rRNA-N6-dimethyladenine2085 NA seed:cpd21944 MNXM14409 23S-rRNA-N7-methylguanine-2069 NA seed:cpd21946 MNXM14410 23S-rRNA-pseudouridine1911-1915-1917 NA seed:cpd21960 MNXM14411 23S-rRNA-pseudouridine1915 NA seed:cpd21961 MNXM14412 23S-rRNA-pseudouridine955-2504-2580 NA seed:cpd21966 MNXM14413 23S-rRNA-uracil-1939 NA seed:cpd21967 MNXM14414 23S-rRNA-uracil-747 NA seed:cpd21968 MNXM14415 23S-rRNA-uridine-2552 NA seed:cpd21969 MNXM14416 23S-rRNA-uridine1911-1915-1917 NA seed:cpd21970 MNXM14417 23S-rRNA-uridine955-2504-2580 NA seed:cpd21975 MNXM14418 23S-rRNAs NA seed:cpd21976 MNXM14422 26-hydroxy-27-methyl-zymosterol C28H46O2 0 414.6636 InChI=1S/C28H46O2/c1-5-20(18-29)8-6-7-19(2)24-11-12-25-23-10-9-21-17-22(30)13-15-27(21,3)26(23)14-16-28(24,25)4/h8,19,21-22,24-25,29-30H,5-7,9-18H2,1-4H3/b20-8-/t19-,21+,22+,24-,25+,27+,28-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1([H])CC3)[C@H](C)CC\C=C(\CC)CO metacyc:CPD-12162 VEQLCAQNWTZKGV-WOBPUILZSA-N MNXM14425 24-Epibrassinolide-Sulfates NA seed:cpd21977 MNXM14426 24-epicathasterone-22-O-sulfate C28H47O6S -1 512 InChI=1S/C28H48O6S/c1-16(2)17(3)13-26(34-35(31,32)33)18(4)21-7-8-22-20-15-25(30)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-24,26,29H,7-15H2,1-6H3,(H,31,32,33)/t17-,18-,19-,20?,21?,22?,23?,24+,26-,27+,28+/m0/s1/CRV:35.6 NA seed:cpd23101 NA MNXM14427 24-Epicathasterone-Sulfates NA seed:cpd21978 MNXM14428 24-hydroxycholesterol C27H46O2 0 402.6529 InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C chebi:50515 IOWMKBFJCNLRTC-GHMQSXNDSA-N MNXM14437 28-Homobrassinosteroid-Sulfates NA seed:cpd21985 MNXM14438 28-Homocastasterone-Sulfates NA seed:cpd21986 MNXM14440 28S rRNA NA seed:cpd11740 MNXM14442 phytenal C20H38O 0 294.5151 InChI=1S/C20H38O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15-19H,6-14H2,1-5H3/b20-15+/t18-,19-/m1/s1 [H]C(=O)\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C metacyc:CPD-14926 RAFZYSUICBQABU-PYDDKJGSSA-N MNXM14445 2R-HYDROXY-FATTY-ACIDS NA seed:cpd21990 MNXM14448 3"-Adenylylstreptomycin NA seed:cpd16061 MNXM14450 3',4',7-trihydroxyisoflavone C15H9O5 -1 269.2295 InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H/p-1 Oc1ccc(cc1O)-c1coc2cc([O-])ccc2c1=O chebi:50399 DDKGKOOLFLYZDL-UHFFFAOYSA-M MNXM14451 3',5'-Adenosine 5'-diphosphate NA seed:cpd12752 MNXM14457 3'-hydroxyflavone chebi:63326 MNXM14458 3'-methoxyflavone chebi:63327 MNXM14460 Single-stranded nucleotide C10H19O16P3R2(C5H8O6PR)n chebi:9161 MNXM14464 3-beta-Cellobiosylglucose C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-4-7(22)9(24)11(26)17(31-4)33-14-6(3-21)32-18(12(27)10(14)25)34-15-8(23)5(2-20)30-16(29)13(15)28/h4-29H,1-3H2 OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)OC(CO)C3O)OC2CO)C(O)C(O)C1O hmdb:HMDB39708 NLCKNAHSPSUVER-UHFFFAOYSA-N MNXM14466 3,3'-diindolylmethane C17H14N2 0 246.3065 InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2 C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 chebi:50182 VFTRKSBEFQDZKX-UHFFFAOYSA-N MNXM14469 3,4,4-trihydroxy-2-pentanone-5-phosphate C5H9O8P -2 228.095 InChI=1S/C5H11O8P/c1-3(6)4(7)5(8,9)2-13-14(10,11)12/h4,7-9H,2H2,1H3,(H2,10,11,12)/p-2 CC(=O)C(O)C(O)(O)COP([O-])([O-])=O seed:cpd26512 RKCAPQYKXONRSI-UHFFFAOYSA-L MNXM14470 3,4,5-trichlorocatechol C6H2Cl3O2 -1 212.438 InChI=1S/C6H3Cl3O2/c7-2-1-3(10)6(11)5(9)4(2)8/h1,10-11H/p-1 Oc1cc(Cl)c(Cl)c(Cl)c1[O-] seed:cpd22745 FUTDYIMYZIMPBJ-UHFFFAOYSA-M MNXM14472 3,4-dichlorobenzoic acid C7H3Cl2O2 -1 190.004 InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)/p-1 [O-]C(=O)c1ccc(Cl)c(Cl)c1 chebi:49401 VPHHJAOJUJHJKD-UHFFFAOYSA-M MNXM14473 3,4-dichlorotoluene C7H6Cl2 0 161.029 InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3 Cc1ccc(Cl)c(Cl)c1 seed:cpd22840 WYUIWKFIFOJVKW-UHFFFAOYSA-N MNXM14479 3,4-dihydroxyphenylacetyl-CoA C29H38N7O19P3S -4 913.636 InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-6-5-19(39)31-7-8-59-20(40)10-15-3-4-16(37)17(38)9-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h3-4,9,13-14,18,22-24,28,37-38,41-42H,5-8,10-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/t18-,22-,23-,24+,28-/m1/s1 [H][C@](O)(C([O-])=[NH+]CCC([O-])=[NH+]CCSC(=O)Cc1ccc(O)c(O)c1)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(n2cnc3c(N)ncnc23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O seed:cpd22085 BWFUCVJSCADRJW-CECATXLMSA-J MNXM14480 3,4-xylenol C8H10O 0 122.1644 InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3 Cc1ccc(O)cc1C chebi:39839 YCOXTKKNXUZSKD-UHFFFAOYSA-N MNXM14481 3,5,3'-triiodo-L-thyronine acyl beta-D-glucuronide C21H19I3NO10 -1 826.0902 InChI=1S/C21H20I3NO10/c22-9-6-8(1-2-13(9)26)33-17-10(23)3-7(4-11(17)24)5-12(25)20(32)35-21-16(29)14(27)15(28)18(34-21)19(30)31/h1-4,6,12,14-16,18,21,26-29H,5,25H2,(H,30,31)/p-1/t12-,14-,15-,16+,18-,21-/m0/s1 [H][C@](N)(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O[C@]1([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd22932 LQMBVWCQWFEPFK-DKBYMCRTSA-M MNXM14482 3,5,3'-triiodo-L-thyronine phenolic beta-D-glucuronide C21H19I3NO10 -1 826.0902 InChI=1S/C21H20I3NO10/c22-9-6-8(33-17-10(23)3-7(4-11(17)24)5-12(25)19(29)30)1-2-13(9)34-21-16(28)14(26)15(27)18(35-21)20(31)32/h1-4,6,12,14-16,18,21,26-28H,5,25H2,(H,29,30)(H,31,32)/p-1/t12-,14-,15-,16+,18-,21+/m0/s1 [H][C@]([NH3+])(Cc1cc(I)c(Oc2ccc(O[C@]3([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)c(I)c2)c(I)c1)C([O-])=O seed:cpd22930 YYFGGGCINNGOLE-ZDXOGFQLSA-M MNXM14486 3,5-dimethoxytoluene C9H12O2 0 152.1904 InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3 COc1cc(C)cc(OC)c1 metacyc:CPD-9502 RIZBLVRXRWHLFA-UHFFFAOYSA-N MNXM14487 3-trans,5-cis-tetradecadienoate C14H23O2 -1 223.3318 InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h9-12H,2-8,13H2,1H3,(H,15,16)/p-1/b10-9-,12-11+ CCCCCCCC\C=C/C=C/CC([O-])=O chebi:71590 YRUMHTHCEZRHTN-XAZJVICWSA-M MNXM14488 chrysosplenetin C19H18O8 0 374.3414 InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 COc1cc(ccc1O)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1OC chebi:3689 NBVTYGIYKCPHQN-UHFFFAOYSA-N MNXM14490 Trihydroxycoprostanoic acid C28H47O5 -1 463.6703 InChI=1S/C28H48O5/c1-16(2)7-6-8-17(3)19-9-10-20-24-21(13-23(31)27(19,20)5)26(4)12-11-18(29)14-28(26,25(32)33)15-22(24)30/h16-24,29-31H,6-15H2,1-5H3,(H,32,33)/p-1/t17-,18-,19-,20+,21+,22-,23+,24+,26-,27-,28+/m1/s1 [H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@@]2(C[C@H](O)CC[C@]12C)C([O-])=O chebi:89753 JIFNDZCDNLFAKC-YAODFNMUSA-M MNXM14501 3-(4-hydroxyphenyl)-2-oxopropanoate C9H7O4 0 NA seed:cpd17079 MNXM14502 3-(6-hydroxyindol-3-yl)lactate C11H10NO4 -1 220.2019 InChI=1S/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)/p-1 OC(Cc1c[nH]c2cc(O)ccc12)C([O-])=O chebi:27524 QVXYTCLWWRPFPW-UHFFFAOYSA-M MNXM14504 3-(O-beta-glucosyl)-2-indolone-3-acetyl-aspartic acid C20H22N2O12 -2 482.396 InChI=1S/C20H24N2O12/c23-7-11-14(27)15(28)16(29)18(33-11)34-20(8-3-1-2-4-9(8)22-19(20)32)6-12(24)21-10(17(30)31)5-13(25)26/h1-4,10-11,14-16,18,23,27-29H,5-7H2,(H,21,24)(H,22,32)(H,25,26)(H,30,31)/p-2 OCC1OC(OC2(CC([O-])=[NH+]C(CC([O-])=O)C([O-])=O)C([O-])=[NH+]c3ccccc23)C(O)C(O)C1O seed:cpd22037 ANAVISFXAGVRIA-UHFFFAOYSA-L MNXM14507 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-indene-4-carboxylate C11H15O4 -1 211.2349 InChI=1S/C11H16O4/c1-11-5-4-7(12)9(10(14)15)6(11)2-3-8(11)13/h6-7,9,12H,2-5H2,1H3,(H,14,15)/p-1/t6-,7+,9-,11-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]([H])(O)[C@@]2([H])C([O-])=O seed:cpd24032 SGOHPGDCWYIGSZ-NJANEAIBSA-M MNXM14508 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate C9H7ClN5O3S -1 300.702 InChI=1S/C9H8ClN5O3S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H,16,17,18)(H3,11,12,13,14,15)/p-1 Nc1nc(Cl)nc(Nc2cccc(c2)S([O-])(=O)=O)n1 chebi:63955 INKDIXXCRXOUGO-UHFFFAOYSA-M MNXM14510 3-acetyl pyridine adenine dinucleotide C22H27N6O14P2 -1 662 InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/CRV:27+1,36-1 NA seed:cpd26025 NA MNXM14511 3-acetylamino-4-hydroxybenzaldehyde C9H8NO3 -1 178.1653 InChI=1S/C9H9NO3/c1-6(12)10-8-4-7(5-11)2-3-9(8)13/h2-5,13H,1H3,(H,10,12)/p-1 [H]C(=O)c1ccc([O-])c(NC(C)=O)c1 metacyc:CPD-14876 ODYOPAJBVPISJD-UHFFFAOYSA-M MNXM14512 3-acetylamino-4-hydroxybenzoate C9H8NO4 -1 194.1647 InChI=1S/C9H9NO4/c1-5(11)10-7-4-6(9(13)14)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H,13,14)/p-1 CC(=O)Nc1cc(ccc1O)C([O-])=O metacyc:CPD-14877 BXBFVCYLJXGOGI-UHFFFAOYSA-M MNXM14515 3-Alpha-L-Fucosyl-NAc-Glycoprotein NA seed:cpd21998 MNXM14516 3-alpha-D-Mannosylheteroglycan NA seed:cpd12463 MNXM14521 3-amino-4-hydroxybenzaldehyde C7H7NO2 0 137.136 InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2 Nc1cc(C=O)ccc1O chebi:78237 LMGGPKYAWHDOLR-UHFFFAOYSA-N MNXM14522 3-aminobenzoate C7H6NO2 -1 136.1286 InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1 Nc1cccc(c1)C([O-])=O chebi:30761 XFDUHJPVQKIXHO-UHFFFAOYSA-M MNXM14524 glucomalcommin C17H22NO11S2 -1 480.487 InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/p-1/b18-12+/t11-,13-,14+,15-,17+/m1/s1 OC[C@H]1O[C@@H](S\C(CCCOC(=O)c2ccccc2)=N\OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O metacyc:3-BENZOYLOXYPROPYL-GLUCOSINOLATE CGAALQATDWOQFD-DLRNHMSSSA-M MNXM14526 3-Beta-Hydroxysterol-Esters NA seed:cpd22002 MNXM14528 2-butenyl-thiohydroximate-O-sulfate C5H7NO4S2 -2 209.244 InChI=1S/C5H9NO4S2/c1-2-3-4-5(11)6-10-12(7,8)9/h2H,1,3-4H2,(H,6,11)(H,7,8,9)/p-2 [O-]S(=O)(=O)O\N=C(\[S-])CCC=C metacyc:CPD-12140 KNMOUCZFEMPNKQ-UHFFFAOYSA-L MNXM14530 (3-chloro-4-hydroxyphenyl)acetic acid C8H6ClO3 -1 185.585 InChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)/p-1 Oc1ccc(CC([O-])=O)cc1Cl chebi:47106 IYTUKSIOQKTZEG-UHFFFAOYSA-M MNXM14531 3-chloro-5-fluorocatechol C6H4ClFO2 0 162.546 InChI=1S/C6H4ClFO2/c7-4-1-3(8)2-5(9)6(4)10/h1-2,9-10H Oc1cc(F)cc(Cl)c1O seed:cpd22860 IQLRXFKHHUGYDC-UHFFFAOYSA-N MNXM14532 2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate C7H6ClO4 -1 189.574 InChI=1S/C7H7ClO4/c1-4-2-7(8,3-5(9)10)12-6(4)11/h2H,3H2,1H3,(H,9,10)/p-1 CC1=CC(Cl)(CC([O-])=O)OC1=O metacyc:CPD-10652 WCAGDVBWQCDCAR-UHFFFAOYSA-M MNXM14533 3-chloro-6-fluorocatechol C6H3ClFO2 -1 161.539 InChI=1S/C6H4ClFO2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H/p-1 Oc1c([O-])c(Cl)ccc1F seed:cpd22861 QDLYKRRDQRMUKX-UHFFFAOYSA-M MNXM14539 a 3,4-didehydropyranoside C6H8O6R -1 OCC1OC(O[*])C(O)C([O-])=C1O chebi:75930 MNXM14540 3-oxoeicosasphinganine C20H42NO2 1 328.5524 InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19,22H,2-18,21H2,1H3/p+1/t19-/m0/s1 CCCCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO chebi:65073 FVOLNXKBISLPQY-IBGZPJMESA-O MNXM14541 3-Dehydroxycarnitine NA seed:cpd12735 MNXM14550 Dd3coa C33H52N7O17P3S -4 NA bigg:dd3coa NA MNXM14555 3-H-3-M-GLUTARYL-COA-REDUCTASES NA seed:cpd22012 MNXM14556 3-H-3-M-GLUTARYL-COA-REDUCTASES-P NA seed:cpd22013 MNXM14559 3-hydroxy fatty acid C3H4O3R -1 OC([*])CC([O-])=O chebi:84196 MNXM14560 3-hydroxy-15-dihydrolubimin C15H26O3 0 254.3651 InChI=1S/C15H26O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h10-14,16-18H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14-,15+/m1/s1 [H][C@]1(CC[C@@]2(C1)[C@]([H])(CO)C[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])C)C(C)=C seed:cpd24537 NPIIWZCGVADPIE-KYFQHEKYSA-N MNXM14561 3-hydroxy-2-phenylchromenylium C15H10O2 0 222.2387 InChI=1S/C15H10O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)11-6-2-1-3-7-11/h1-10H [O-]c1cc2ccccc2[o+]c1-c1ccccc1 chebi:36113 IYLGOENUAIGTQA-UHFFFAOYSA-N MNXM14562 3-hydroxy-3'-4'-didehydro-beta,psi-caroten-4-one C40H52O2 0 564.8397 InChI=1S/C40H52O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-28,38,41H,29H2,1-10H3/b12-11+,20-13-,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+ [H]\C(C=C(C)C)=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C(=O)C(O)CC1(C)C seed:cpd24988 JQSLJBXSPJMQQS-AYQHOUQYSA-N MNXM14563 (3S)-hydroxy-(5Z-tetradecenoyl)-CoA C35H56N7O18P3S -4 987.844 InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-24,28-30,34,43,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/b12-11-/t23-,24+,28+,29+,30-,34+/m0/s1 CCCCCCCC\C=C/C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:87705 KJJPUIFALMAQPF-SUAKZGBESA-J MNXM14565 3-hydroxy-alpha-ionone C13H20O2 0 208.2967 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3/b6-5+ CC(=O)\C=C\C1C(C)=CC(O)CC1(C)C chebi:67266 FDSNVAKZRJLMJN-AATRIKPKSA-N MNXM14566 3-hydroxykynurenine C10H12N2O4 0 224.2133 InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) Nc1c(O)cccc1C(=O)CC([NH3+])C([O-])=O chebi:1547 VCKPUUFAIGNJHC-UHFFFAOYSA-N MNXM14567 3-hydroxy-L-asparagine-HIF-Alpha NA seed:cpd22060 MNXM14569 3-Hydroxy-Terminated-DNAs NA seed:cpd22020 MNXM14578 3-isopropylmalate-methyl-ester C8H13O5 -1 NA seed:cpd16875 MNXM14581 3-Methoxy-4-hydroxyphenylacetate C9H9O4 -1 181 NA seed:cpd03598 MNXM14582 Vanillactic acid C10H11O5 -1 211.1919 InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14)/p-1 COc1cc(CC(O)C([O-])=O)ccc1O chebi:88526 SVYIZYRTOYHQRE-UHFFFAOYSA-M MNXM14583 3-Methyl-2-Oxobut-Dehydrogenases NA seed:cpd22034 MNXM14584 (Z)-4-hydroxy-3-methylbut-2-enal C5H8O2 0 100.1158 InChI=1S/C5H8O2/c1-5(4-7)2-3-6/h2-3,7H,4H2,1H3/b5-2- [H]C(=O)\C=C(\C)CO chebi:133364 BSHDRMLUCYMQOP-DJWKRKHSSA-N MNXM14585 3-methyl-cis-dienelactone C7H5O4 -1 153.1127 InChI=1S/C7H6O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H,1H3,(H,8,9)/p-1/b5-3+ [H]\C(C([O-])=O)=C1/OC(=O)C=C1C seed:cpd22838 BTBYWUKVNBYVCS-HWKANZROSA-M MNXM14588 3-methylarginine C7H17N4O2 1 189.2349 InChI=1S/C7H16N4O2/c1-4(5(8)6(12)13)2-3-11-7(9)10/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/p+1/t4?,5-/m0/s1 [H]C(C)(CCNC(N)=[NH2+])[C@]([H])([NH3+])C([O-])=O seed:cpd23425 VRWSVIUPXSFVFZ-AKGZTFGVSA-O MNXM14589 3-methylbenzoyl-CoA C29H38N7O17P3S -4 881.637 InChI=1S/C29H42N7O17P3S/c1-16-5-4-6-17(11-16)28(41)57-10-9-31-19(37)7-8-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-6,11,14-15,18,21-23,27,38-39H,7-10,12-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4 Cc1cccc(c1)C(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 seed:cpd22029 BNTJLEDGDXBMSM-UHFFFAOYSA-J MNXM14592 3-methylthiopropanol C4H10OS 0 106.187 InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3 CSCCCO chebi:49019 CZUGFKJYCPYHHV-UHFFFAOYSA-N MNXM14593 3-nitro-L-tyrosine C9H9N2O5 -1 225.1787 InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/p-1/t6-/m0/s1 [NH3+][C@@H](Cc1ccc([O-])c(c1)[N+]([O-])=O)C([O-])=O chebi:44454 FBTSQILOGYXGMD-LURJTMIESA-M MNXM14595 3-nitrophenol C6H5NO3 0 139.1088 InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H Oc1cccc(c1)[N+]([O-])=O chebi:34346 RTZZCYNQPHTPPL-UHFFFAOYSA-N MNXM14596 3-nitrotoluene C7H7NO2 0 137.136 InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3 Cc1cccc(c1)[N+]([O-])=O chebi:39931 QZYHIOPPLUPUJF-UHFFFAOYSA-N MNXM14598 3-O-acetyl-Rhamnogalacturns NA seed:cpd22038 MNXM14609 3-O-trigalloyl-1,2,4,6-tetra-O-beta-D-galloylglucose C55H39O34 -1 1243.8783 InChI=1S/C55H40O34/c56-23-1-16(2-24(57)38(23)68)48(75)82-15-37-45(86-51(78)18-5-27(60)40(70)28(61)6-18)46(47(88-52(79)19-7-29(62)41(71)30(63)8-19)55(85-37)89-54(81)20-9-31(64)42(72)32(65)10-20)87-53(80)22-12-34(67)44(74)36(14-22)84-50(77)21-11-33(66)43(73)35(13-21)83-49(76)17-3-25(58)39(69)26(59)4-17/h1-14,37,45-47,55-74H,15H2/p-1/t37-,45-,46+,47-,55+/m1/s1 [H][C@]1(COC(=O)c2cc(O)c(O)c(O)c2)O[C@@]([H])(OC(=O)c2cc(O)c(O)c(O)c2)[C@]([H])(OC(=O)c2cc(O)c(O)c(O)c2)[C@@]([H])(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c([O-])c(O)c4)c3)c2)[C@]1([H])OC(=O)c1cc(O)c(O)c(O)c1 seed:cpd25512 YZTFXDVTXYKQLP-YIVDHKKMSA-M MNXM14610 3-O-beta-D-glucoside digitoxigenin C29H43O9 -1 535.6469 InChI=1S/C29H43O9/c1-27-8-5-17(37-26-25(34)24(33)23(32)21(13-30)38-26)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)35)15-11-22(31)36-14-15/h11,14,16-21,23-26,30,32-35H,3-10,12-13H2,1-2H3/q-1/t16?,17?,18?,19-,20?,21?,23+,24?,25+,26?,27?,28?,29?/m0/s1 [H]C1(CCC2(O)C3([H])CCC4([H])CC([H])(CCC4(C)[C@@]3([H])CCC12C)OC1([H])OC([H])(CO)[C@@]([H])(O)C([H])(O)[C@@]1([H])O)c1cc(=O)o[cH-]1 seed:cpd22705 SIOBAQCQOIAHDX-XIGSSYLYSA-N MNXM14611 brassicasterol 3-O-beta-D-glucoside C34H56O6 0 560.8048 InChI=1S/C34H56O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-9,19-21,23-32,35-38H,10-18H2,1-6H3/b8-7+/t20-,21+,23-,24-,25+,26-,27-,28+,29+,30-,31+,32-,33-,34+/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)\C=C\[C@H](C)C(C)C metacyc:CPD-13084 ILUZPRRJJSFYEH-BMBLOSQWSA-N MNXM14612 beta-sitosterol 3-O-beta-D-glucoside C35H60O6 0 576.8473 InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CC[C@@H](CC)C(C)C metacyc:CPD-11608 NPJICTMALKLTFW-KUENWNPSSA-N MNXM14613 3-oxo-23,24-bisnor-4-cholenoate C22H31O3 -1 343.4803 InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)C([O-])=O chebi:83777 QETBTXOVEBTJQH-WAMTXRNCSA-M MNXM14614 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate C22H31O4 -1 359.4797 InChI=1S/C22H32O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h12-13,16-18,26H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16+,17-,18-,20+,21-,22+/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)[C@H](C)C([O-])=O chebi:85550 JHVIIDLZSOMCBJ-MPITXTFFSA-M MNXM14625 a 3-oxo-D1-steroid C19H27OR 0 CC12CCC3C(CCC4CC(=O)C=CC34C)C1CCC2[*] metacyc:3-Oxo-Delta-1-Steroids MNXM14626 3-oxobrimonidine C11H13BrN5O 1 311.157 InChI=1S/C11H12BrN5O/c12-9-6(16-11-13-3-4-14-11)1-2-7-10(9)17-8(18)5-15-7/h1-2,15H,3-5H2,(H,17,18)(H2,13,14,16)/p+1 [O-]C1=[NH+]c2c(Br)c(NC3=[NH+]CCN3)ccc2NC1 hmdb:HMDB61102 VYULKJXHCILWPG-UHFFFAOYSA-O MNXM14628 3-oxohexanoic acid C6H9O3 -1 129.1344 InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1 CCCC(=O)CC([O-])=O chebi:28422 BDCLDNALSPBWPQ-UHFFFAOYSA-M MNXM14629 3-oxooctanoic acid C8H13O3 -1 157.1876 InChI=1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)/p-1 CCCCCC(=O)CC([O-])=O chebi:44680 FWNRRWJFOZIGQZ-UHFFFAOYSA-M MNXM14634 3-Polyrenyl-benzene-1-2-diols NA seed:cpd22055 MNXM14635 3-Prime-Phosphate-Terminated-RNAs NA seed:cpd22056 MNXM14636 3-pyridylacetic acid C7H6NO2 -1 136.1286 InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)/p-1 [O-]C(=O)Cc1cccnc1 chebi:86390 WGNUNYPERJMVRM-UHFFFAOYSA-M MNXM14637 3-sinapoyloxypropylglucosinolate C21H28NO14S2 -1 583 InChI=1S/C21H29NO14S2/c1-32-13-8-11(9-14(33-2)18(13)26)5-6-16(24)34-7-3-4-15(22-36-38(29,30)31)37-21-12(10-23)17(25)19(27)20(28)35-21/h5-6,8-9,12,17,19-21,23,25-28H,3-4,7,10H2,1-2H3,(H,29,30,31)/b6-5+,22-15+/CRV:38.6 NA seed:cpd23416 NA MNXM14640 3-sulfopropanoic acid C3H4O5S -2 152.127 InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)/p-2 [O-]C(=O)CCS([O-])(=O)=O chebi:74031 OURSFPZPOXNNKX-UHFFFAOYSA-L MNXM14641 3-terminal-unsaturated-sugars NA seed:cpd22083 MNXM14643 3-vinyl-[4H]-1,2-dithin C6H8S2 0 144.258 InChI=1S/C6H8S2/c1-2-6-4-3-5-7-8-6/h2-3,5-6H,1,4H2 C=CC1CC=CSS1 seed:cpd25635 NLHCAGKOLUBCBZ-UHFFFAOYSA-N MNXM14644 30-hydroxy-beta-amyrin C30H50O2 0 442.7168 InChI=1S/C30H50O2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8,21-24,31-32H,9-19H2,1-7H3/t21?,22?,23?,24-,26-,27+,28-,29+,30+/m0/s1 [H][C@]1(O)CC[C@@]2(C)C([H])(CC[C@]3(C)C2([H])CC=C2C4([H])C[C@@](C)(CO)CC[C@]4(C)CC[C@@]32C)C1(C)C seed:cpd23985 OYONPFUYHNGECE-CQYSPVIFSA-N MNXM14645 31-O-demethylFK-506 C43H67NO12 0 789.9916 InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-36(53-7)39-37(54-8)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(48)22-29/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+ [H]\C(C1CCC(O)C(O)C1)=C(\C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(CC2C)OC)C(CC(C)C\C(C)=C([H])\C(CC=C)C(=O)CC(O)C1C)OC seed:cpd22530 VHOPGJHKSPGXIZ-AMASXYNMSA-N MNXM14652 3alpha-Hydroxy-12-oxo-5beta-cholan-24-oic Acid C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010155 CVNYHSDFZXHMMJ-VPUMZWJWSA-M MNXM14663 3C-like-protease NA seed:cpd22091 MNXM14668 4''-O-Carbamoyl ansamitocinoside P-3 C38H52ClN3O15 0 826.284 InChI=1S/C38H52ClN3O15/c1-17(2)34(47)55-26-14-27(44)42(33-30(46)29(45)31(56-35(40)48)24(16-43)53-33)21-12-20(13-22(51-6)28(21)39)11-18(3)9-8-10-25(52-7)38(50)15-23(54-36(49)41-38)19(4)32-37(26,5)57-32/h8-10,12-13,17,19,23-26,29-33,43,45-46,50H,11,14-16H2,1-7H3,(H2,40,48)(H,41,49)/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30-,31-,32+,33-,37+,38+/m1/s1 [H]/C1=C([H])\[C@@]([H])(OC)[C@@]2(O)C[C@]([H])(OC([O-])=[NH+]2)[C@@]([H])(C)[C@]2([H])O[C@@]2(C)[C@]([H])(CC(=O)N(c2cc(C\C(C)=C\1/[H])cc(OC)c2Cl)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(OC([O-])=[NH2+])[C@]([H])(O)[C@@]1([H])O)OC(=O)C(C)C seed:cpd21373 PULZTTSKUYCAPJ-GGHJJXNBSA-N MNXM14673 (beta-L-Ara4N)2-(Kdo)2-lipid A C120H218N4O45P2 -2 2498.9633 InChI=1S/C120H220N4O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(135)158-84(66-60-54-48-42-35-29-23-17-11-5)72-98(137)162-112-100(124-94(133)71-83(65-59-53-47-41-34-28-22-16-10-4)157-95(134)67-61-55-49-43-36-30-24-18-12-6)113(160-92(110(112)166-170(149,150)168-115-106(143)101(138)85(121)77-153-115)80-156-119(117(145)146)74-90(104(141)109(164-119)89(131)76-126)163-120(118(147)148)73-87(129)103(140)108(165-120)88(130)75-125)155-79-91-105(142)111(161-97(136)70-82(128)64-58-52-46-40-33-27-21-15-9-3)99(123-93(132)69-81(127)63-57-51-45-39-32-26-20-14-8-2)114(159-91)167-171(151,152)169-116-107(144)102(139)86(122)78-154-116/h81-92,99-116,125-131,138-144H,7-80,121-122H2,1-6H3,(H,123,132)(H,124,133)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/p-2/t81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,99-,100-,101+,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,119-,120-/m1/s1 [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])(=O)O[C@H]4OC[C@H]([NH3+])[C@H](O)[C@H]4O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO chebi:71399 RYVJLJVPSMBXLB-SWFLZAEGSA-L MNXM14674 4,4'-diapolycopen-4,4'-dioic acid glycosyl diester NA seed:cpd23753 MNXM14675 4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-onehexanoate NA seed:cpd12820 MNXM14681 4,6-CH3(COO-)C-D-Man-beta-(1->4)-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol C88H138O35P2 -4 1817.966 InChI=1S/C88H142O35P2/c1-14-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)48-111-124(106,107)123-125(108,109)122-85-73(100)68(95)75(63(47-91)114-85)116-84-74(101)77(66(93)62(46-90)112-84)117-86-79(67(94)65(92)61(45-89)113-86)119-83-72(99)70(97)78(80(120-83)81(102)103)118-82-71(98)69(96)76-64(115-82)49-110-88(13,121-76)87(104)105/h14,26,28,30,32,34,36,38,40,42,44,61-80,82-86,89-101H,15-25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-4/b50-14-,51-26-,52-28-,53-30-,54-32-,55-34-,56-36-,57-38-,58-40+,59-42+,60-44+/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,82+,83-,84+,85-,86-,88?/m1/s1 [H]\C(C)=C(/C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]3([H])O[C@]3([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]4([H])O[C@]5([H])COC(C)(O[C@@]5([H])[C@]([H])(O)[C@]4([H])O)C([O-])=O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O seed:cpd23802 UAHPPUFRFPMDJL-UDHJMYSOSA-J MNXM14682 (2E,4E,6E,8E,10E,12E,14E)-4,8,13-trimethylhexadeca-2,4,6,8,10,12,14-heptaenedial C19H22O2 0 282.3768 InChI=1S/C19H22O2/c1-17(11-6-12-19(3)14-8-16-21)9-4-5-10-18(2)13-7-15-20/h4-16H,1-3H3/b5-4+,11-6+,13-7+,14-8+,17-9+,18-10+,19-12+ [H]\C(C=O)=C(\[H])/C(/C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C=O seed:cpd23847 NZCSCAGBYIYATR-UXBHNABYSA-N MNXM14683 4,8-dimethylnonanoate C11H21O2 -1 185.2838 InChI=1S/C11H22O2/c1-9(2)5-4-6-10(3)7-8-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)/p-1 CC(C)CCCC(C)CCC([O-])=O chebi:77063 VZPIUNDOWLDCTC-UHFFFAOYSA-M MNXM14685 sphinga-4E,8E-dienine(1+) C18H36NO2 1 298.4834 InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,14-15,17-18,20-21H,2-9,12-13,16,19H2,1H3/p+1/b11-10+,15-14+/t17-,18+/m0/s1 CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@@H]([NH3+])CO chebi:72758 RTQVJTLVVBJRJG-SEXYCKHXSA-O MNXM14691 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone C10H13N3O3 0 223.2285 InChI=1S/C10H13N3O3/c1-12(11-15)6-3-5-10(14)9-4-2-7-13(16)8-9/h2,4,7-8H,3,5-6H2,1H3 CN(CCCC(=O)c1ccc[n+]([O-])c1)N=O chebi:82588 KRRWRVSPMYAJPF-UHFFFAOYSA-N MNXM14692 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide C16H22N3O8 -1 384.3617 InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/p-1/t10?,11-,12-,13+,14-,16+/m0/s1 CN(CCCC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)c1cccnc1)N=O chebi:82591 KNPUXTWHFSLCDT-BBYIEOQPSA-M MNXM14693 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol C10H15N3O3 0 225.2444 InChI=1S/C10H15N3O3/c1-12(11-15)6-3-5-10(14)9-4-2-7-13(16)8-9/h2,4,7-8,10,14H,3,5-6H2,1H3 CN(CCCC(O)c1ccc[n+]([O-])c1)N=O chebi:82589 DKBKTKUNVONEGX-UHFFFAOYSA-N MNXM14700 4-acetamidobenzoic acid C9H8NO3 -1 178.1653 InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1 CC(=O)Nc1ccc(cc1)C([O-])=O chebi:46171 QCXJEYYXVJIFCE-UHFFFAOYSA-M MNXM14706 4-amino-2,6-dinitrotoluene glucoside C13H17N3O9 0 359.2888 InChI=1S/C13H17N3O9/c1-5-7(15(21)22)2-6(3-8(5)16(23)24)14-13-12(20)11(19)10(18)9(4-17)25-13/h2-3,9-14,17-20H,4H2,1H3/t9-,10-,11+,12-,13?/m1/s1 Cc1c(cc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1[N+]([O-])=O)[N+]([O-])=O metacyc:CPD-10456 YGGQRUODYYKCTL-HENWMNBSSA-N MNXM14717 4-Androstenediol C19H30O2 0 290.4403 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C[C@@H](O)CC[C@]12C chebi:34386 BTTWKVFKBPAFDK-LOVVWNRFSA-N MNXM14719 4-benzoyloxybutylglucosinolate C18H24NO11S2 -1 495 InChI=1S/C18H25NO11S2/c20-10-12-14(21)15(22)16(23)18(29-12)31-13(19-30-32(25,26)27)8-4-5-9-28-17(24)11-6-2-1-3-7-11/h1-3,6-7,12,14-16,18,20-23H,4-5,8-10H2,(H,25,26,27)/b19-13+/t12-,14-,15+,16-,18+/m1/s1/CRV:32.6 NA seed:cpd23419 NA MNXM14724 4-carbamoyl-2-oxobutanate C5H6O4N 0 NA seed:cpd17052 MNXM14725 4-chloroacetanilide C8H8ClNO 0 169.608 InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11) CC(=O)Nc1ccc(Cl)cc1 chebi:116915 GGUOCFNAWIODMF-UHFFFAOYSA-N MNXM14729 4-Chloronitrobenzene C6H4ClNO2 0 157.554 InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H [O-][N+](=O)c1ccc(Cl)cc1 chebi:34399 CZGCEKJOLUNIFY-UHFFFAOYSA-N MNXM14730 4-chlorosalicylate C7H4ClO3 -1 171.558 InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)/p-1 Oc1cc(Cl)ccc1C([O-])=O seed:cpd22722 LWXFCZXRFBUOOR-UHFFFAOYSA-M MNXM14731 4-Chrysenecarboxylate C19H11O2 -1 271.29 InChI=1S/C19H12O2/c20-19(21)17-7-3-5-13-9-10-15-14-6-2-1-4-12(14)8-11-16(15)18(13)17/h1-11H,(H,20,21)/p-1 [O-]C(=O)c1cccc2ccc3c4ccccc4ccc3c12 chebi:81634 VIHCWMSLKDZZNU-UHFFFAOYSA-M MNXM14742 4-deoxy-beta-D-gluc-4-enuronosyl-(1,4)-N-acetyl--D-galactosamine 6-sulfate C14H19NO14S -2 457.365 InChI=1S/C14H21NO14S/c1-4(16)15-8-10(19)11(7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10+,11-,13?,14-/m0/s1 CC(=O)N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@@H]1O metacyc:CPD-17756 SWAAHAFLSKFYKD-SQXQUMBFSA-L MNXM14743 4-deoxy-beta-L-threo-hex-4-enopyranuronic acid C6H7O6 -1 175.1167 InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/p-1/t2-,4+,6-/m0/s1 O[C@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O chebi:62479 IAKKJSVSFCTLRY-DJSBZWDSSA-M MNXM14745 4-deoxy-L-threo-hex-4-enopyranuronate C6H7O6 -1 175.1167 InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/p-1/t2-,4+,6?/m0/s1 OC1OC(=C[C@H](O)[C@H]1O)C([O-])=O metacyc:CPD-13122 IAKKJSVSFCTLRY-BAKTXGBYSA-M MNXM14750 4-ethylguaiacol C9H12O2 0 152.1904 InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3 CCc1ccc(O)c(OC)c1 seed:cpd22734 CHWNEIVBYREQRF-UHFFFAOYSA-N MNXM14753 4-hydroperoxyoctadeca-t-2-nonenal C9H16O3 0 172.2215 InChI=1S/C9H16O3/c1-2-3-4-6-9(12-11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+ [H]\C(C=O)=C(\[H])C(CCCCC)OO seed:cpd22111 TVNYLRYVAZWBEH-FNORWQNLSA-N MNXM14756 4-hydroxy-5-methyl-2-propyl-3(2H)-furanone C8H12O3 0 156.1791 InChI=1S/C8H12O3/c1-3-4-6-8(10)7(9)5(2)11-6/h6,9H,3-4H2,1-2H3 CCCC1OC(C)=C(O)C1=O seed:cpd22605 DBYQGTLFSQKPCA-UHFFFAOYSA-N MNXM14758 4-hydroxy-L-proline-HIF-Alpha NA seed:cpd22122 MNXM14761 4-hydroxycoumarin C9H5O3 -1 161.1347 InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H/p-1 [O-]c1cc(=O)oc2ccccc12 chebi:77858 VXIXUWQIVKSKSA-UHFFFAOYSA-M MNXM14764 4-hydroxylamino-2,6-dinitrotoluene 3C-glucoside C13H17N3O10 0 375.2882 InChI=1S/C13H17N3O10/c1-4-6(15(22)23)2-5(14-21)8(9(4)16(24)25)13-12(20)11(19)10(18)7(3-17)26-13/h2,7,10-14,17-21H,3H2,1H3/t7-,10-,11+,12-,13?/m1/s1 Cc1c(cc(NO)c(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1[N+]([O-])=O)[N+]([O-])=O metacyc:CPD-10458 PQZHEDVVKNTFII-DDSNRORXSA-N MNXM14765 4-hydroxylamino-2,6-dinitrotoluene-O-glucoside C13H17N3O10 0 375.2882 InChI=1S/C13H17N3O10/c1-5-7(15(21)22)2-6(3-8(5)16(23)24)14-26-13-12(20)11(19)10(18)9(4-17)25-13/h2-3,9-14,17-20H,4H2,1H3/t9-,10-,11+,12-,13?/m1/s1 Cc1c(cc(NOC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1[N+]([O-])=O)[N+]([O-])=O metacyc:CPD-10460 YBIKXELGQAEZAC-HENWMNBSSA-N MNXM14770 4-methoxy-3-(aminomethyl)indole C10H13N2O 1 177.2225 InChI=1S/C10H12N2O/c1-13-9-4-2-3-8-10(9)7(5-11)6-12-8/h2-4,6,12H,5,11H2,1H3/p+1 COc1cccc2[nH]cc(C[NH3+])c12 chebi:91160 YKDYCKHEKOEVJM-UHFFFAOYSA-O MNXM14774 methyl p-tolyl sulfide C8H10S 0 138.23 InChI=1S/C8H10S/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3 CSc1ccc(C)cc1 chebi:134483 VHILIAIEEYLJNA-UHFFFAOYSA-N MNXM14775 4-methylumbelliferone 6'-O-malonylglucoside C19H19O11 -1 423.3481 InChI=1S/C19H20O11/c1-8-4-15(23)29-11-5-9(2-3-10(8)11)28-19-18(26)17(25)16(24)12(30-19)7-27-14(22)6-13(20)21/h2-5,12,16-19,24-26H,6-7H2,1H3,(H,20,21)/p-1/t12-,16-,17+,18-,19-/m1/s1 [H][C@]1(COC(=O)CC([O-])=O)O[C@@]([H])(Oc2ccc3c(C)cc(=O)oc3c2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd23996 AYSIYQZBMZTTTC-DCCCRPSOSA-M MNXM14780 4-nitrophenyl-alpha-D-galactoside C12H15NO8 0 301.2494 InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1 OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O chebi:546840 IFBHRQDFSNCLOZ-IIRVCBMXSA-N MNXM14790 4-O-met-DIBOA-Glc C15H19NO9 0 357.3127 InChI=1S/C15H19NO9/c1-22-16-7-4-2-3-5-8(7)23-15(13(16)21)25-14-12(20)11(19)10(18)9(6-17)24-14/h2-5,9-12,14-15,17-20H,6H2,1H3/t9-,10-,11+,12-,14?,15?/m1/s1 [H]C1(OC2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)Oc2ccccc2N(OC)C1=O seed:cpd24643 SXGAXOMQODZFEX-QUNQUYFKSA-N MNXM14791 4-O-methyl-alpha-D-glucuronate C7H11O7 -1 207.1586 InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/p-1/t2-,3-,4+,5+,7-/m1/s1 [H][C@@]1(O)O[C@]([H])(C([O-])=O)[C@@]([H])(OC)[C@]([H])(O)[C@@]1([H])O seed:cpd24044 WGLLPAPKWFDHHV-RLZVPWTLSA-M MNXM14794 4-Oxononanal C9H16O2 0 156.2221 InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h8H,2-7H2,1H3 CCCCCC(=O)CCC=O sabiork:18795 MGOKSQNXXRPCMD-UHFFFAOYSA-N MNXM14795 4-sinapoyloxybutylglucosinolate C22H30NO14S2 -1 597 InChI=1S/C22H31NO14S2/c1-33-13-9-12(10-14(34-2)18(13)26)6-7-17(25)35-8-4-3-5-16(23-37-39(30,31)32)38-22-21(29)20(28)19(27)15(11-24)36-22/h6-7,9-10,15,19-22,24,26-29H,3-5,8,11H2,1-2H3,(H,30,31,32)/b7-6+,23-16+/t15-,19-,20+,21-,22+/m1/s1/CRV:39.6 NA seed:cpd23421 NA MNXM14798 4-alpha-D-nigerosylglucose C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16?,17-,18-/m1/s1 [H]C1(O)O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O seed:cpd24014 ODDPRQJTYDIWJU-XSWYGTBLSA-N MNXM14804 4alpha,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3-one C29H46O 0 410.6749 InChI=1S/C29H46O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h8,20-23,25H,7,9-18H2,1-6H3/t20-,21+,22?,23+,25?,26-,27+,28?,29?/m1/s1 [H][C@@](C)(CCC=C(C)C)C1([H])CC[C@@]2(C)C3([H])CC[C@@]4([H])[C@]([H])(C)C(=O)CCC44CC34CC[C@]12C seed:cpd23641 DNRVHCHSZDHKIM-ISKPYTTESA-N MNXM14805 4alpha,14alpha-dimethyl-cholesta-8-enol C29H50O 0 414.7067 InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h19-23,26,30H,8-18H2,1-7H3/t20-,21+,22?,23?,26+,27+,28-,29+/m1/s1 [H][C@@](C)(CCCC(C)C)C1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@]([H])(C)C1([H])CC3 seed:cpd24473 IXVNEXDHXGHWLS-SGMLBUMVSA-N MNXM14808 5'-deoxyadenosyl radical C10H12N5O3 0 250.234 InChI=1S/C10H12N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 [CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 metacyc:CPD-15400 FMJPFPZKXLRBOJ-KQYNXXCUSA-N MNXM14835 5,7-dihydroxy-2-methyl-4H-chromen-4-one C10H7O4 -1 191.1607 InChI=1S/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3/p-1 Cc1cc(=O)c2c(O)cc([O-])cc2o1 chebi:77977 NCUJRUDLFCGVOE-UHFFFAOYSA-M MNXM14837 5-2-me-oxy-2-oxo-et-ur-34-tRNA NA seed:cpd22126 MNXM14842 5-aminooctanal C8H18NO 1 144.2341 InChI=1S/C8H17NO/c1-2-5-8(10)6-3-4-7-9/h2-7,9H2,1H3/p+1 CCCC(=O)CCCC[NH3+] seed:cpd25683 UYCHPUIDXXFEKR-UHFFFAOYSA-O MNXM14847 5-bromouracil C4H3BrN2O2 0 190.983 InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) Brc1c[nH]c(=O)[nH]c1=O chebi:20552 LQLQRFGHAALLLE-UHFFFAOYSA-N MNXM14849 5-carbo-me-ami-me-ur-34-tRNALeu NA seed:cpd22165 MNXM14850 5-CarboxyMeAmMe-2-O-MeU34-tRNALeu NA seed:cpd22129 MNXM14853 5-chloro-3-fluorocatechol C6H4ClFO2 0 162.546 InChI=1S/C6H4ClFO2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H Oc1cc(Cl)cc(F)c1O seed:cpd22862 VOKZKKQJYZTNAN-UHFFFAOYSA-N MNXM14854 5-chlorosalicylic acid C7H4ClO3 -1 171.558 InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)/p-1 Oc1ccc(Cl)cc1C([O-])=O chebi:420128 NKBASRXWGAGQDP-UHFFFAOYSA-M MNXM14855 5-chlorouracil C4H3ClN2O2 0 146.532 InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) Clc1c[nH]c(=O)[nH]c1=O chebi:60762 ZFTBZKVVGZNMJR-UHFFFAOYSA-N MNXM14858 5-Chrysenecarboxylate C19H11O2 -1 271.29 InChI=1S/C19H12O2/c20-19(21)17-11-13-6-2-3-7-14(13)16-10-9-12-5-1-4-8-15(12)18(16)17/h1-11H,(H,20,21)/p-1 [O-]C(=O)c1cc2ccccc2c2ccc3ccccc3c12 chebi:81633 IWNPACVXSUBITM-UHFFFAOYSA-M MNXM14862 5-Dephospho-DNA NA seed:cpd22130 MNXM14863 5-diphospho-myo-inositol 1,3,4,6-tetrakisphosphate C6H7O24P6 -11 648.954 InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-11/t1-,2+,3-,4-,5+,6+ O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O chebi:62928 FFZGWHDHUIRNPY-KXXVROSKSA-C MNXM14869 5-hydroxy-4-oxopentanoate C5H7O4 -1 131.1072 InChI=1S/C5H8O4/c6-3-4(7)1-2-5(8)9/h6H,1-3H2,(H,8,9)/p-1 OCC(=O)CCC([O-])=O seed:cpd24101 HVCNSAJVIFXBHU-UHFFFAOYSA-M MNXM14873 5-Hydroxybenzimidazolylcobamide C59H86CoN13O15P 0 1306 InChI=1S/C59H87N13O15P.Co/c1-27(86-88(83,84)87-52-39(25-73)85-55(51(52)82)72-26-67-35-12-9-30(74)17-38(35)72)24-66-48(81)15-16-57(6)33(18-44(62)77)37-21-41-58(7,22-46(64)79)32(11-14-43(61)76)50(71-41)29(3)54-59(8,23-47(65)80)34(19-45(63)78)36(69-54)20-40-56(4,5)31(10-13-42(60)75)49(70-40)28(2)53(57)68-37;/h9,12,17,20,27,31-34,37,39-41,51-55,73-74,82H,10-11,13-16,18-19,21-26H2,1-8H3,(H2,60,75)(H2,61,76)(H2,62,77)(H2,63,78)(H2,64,79)(H2,65,80)(H,66,81)(H,83,84);/q-5;+6/b36-20-,49-28-,50-29-;/t27?,31?,32?,33?,34?,37?,39-,40?,41?,51-,52-,53?,54?,55+,57?,58?,59?;/m1./s1/CRV:67-1,68-1,69-1,70-1,71-1; NA seed:cpd02509 NA MNXM14880 5-hydroxyindole thiazolidine carboxylate C13H14N2O3S 0 278.327 InChI=1S/C13H14N2O3S/c16-8-1-2-10-9(4-8)7(5-14-10)3-12-15-11(6-19-12)13(17)18/h1-2,4-5,11-12,14-16H,3,6H2,(H,17,18) Oc1ccc2[nH]cc(CC3[NH2+]C(CS3)C([O-])=O)c2c1 seed:cpd23048 DFSPELNJAJEWOM-UHFFFAOYSA-N MNXM14882 5-(hydroxymethyl)cytosine C5H7N3O2 0 141.128 InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10) Nc1nc(=O)[nH]cc1CO chebi:76792 RYVNIFSIEDRLSJ-UHFFFAOYSA-N MNXM14888 5-hydroxytryptophol sulfate C10H10NO5S -1 257 InChI=1S/C10H11NO5S/c12-4-3-7-6-11-10-2-1-8(5-9(7)10)16-17(13,14)15/h1-2,5-6,11-12H,3-4H2,(H,13,14,15)/CRV:17.6 NA seed:cpd23051 NA MNXM14895 (gamma-L-glutamyl) N-terminal alpha-amino-acid residue C7H10N2O4R2 0 [NH3+][C@@H](CCC(=O)N[C@@H]([*])C(-*)=O)C([O-])=O chebi:78599 MNXM14897 5-Methoxytryptophol C11H13NO2 0 191.2264 InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3 COc1ccc2[nH]cc(CCO)c2c1 chebi:89851 QLWKTGDEPLRFAT-UHFFFAOYSA-N MNXM14902 5-methyl-picolinate C7H6NO2 -1 136.1286 InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)/p-1 Cc1ccc(nc1)C([O-])=O seed:cpd25582 HWMYXZFRJDEBKC-UHFFFAOYSA-M MNXM14903 5-methylanthranilate C8H8NO2 -1 150.1552 InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1 Cc1ccc(N)c(c1)C([O-])=O seed:cpd26182 NBUUUJWWOARGNW-UHFFFAOYSA-M MNXM14904 5-Methylcytosine-38-in-tRNAs NA seed:cpd22149 MNXM14905 5-Methylcytosine-40-tRNA-Precursors NA seed:cpd22150 MNXM14906 5-Methylcytosine-48-tRNAs NA seed:cpd22151 MNXM14907 5-Methylcytosine-49-tRNAs NA seed:cpd22152 MNXM14908 DNA 5-methylcytosine chebi:17493 MNXM14919 5-methylsalicylate C8H7O3 -1 151.1399 InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1 Cc1ccc(O)c(c1)C([O-])=O seed:cpd22769 DLGBEGBHXSAQOC-UHFFFAOYSA-M MNXM14927 5-oxo-furan-2-acetyl-CoA C27H38N7O19P3S -4 889.615 InChI=1S/C27H42N7O19P3S/c1-27(2,22(39)25(40)30-6-5-16(35)29-7-8-57-18(37)9-14-3-4-17(36)50-14)11-49-56(46,47)53-55(44,45)48-10-15-21(52-54(41,42)43)20(38)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,38-39H,3-11H2,1-2H3,(H,29,35)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t14?,15-,20-,21-,22+,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1CCC(=O)O1 chebi:49304 NTLIHRNVJLBCQK-FOLKQPSDSA-J MNXM14929 5-Phospho-DNA NA seed:cpd22158 MNXM14934 5-S-cysteinyl dopamine C11H17N2O4S 1 273.328 InChI=1S/C11H16N2O4S/c12-2-1-6-3-8(14)10(15)9(4-6)18-5-7(13)11(16)17/h3-4,7,14-15H,1-2,5,12-13H2,(H,16,17)/p+1 [NH3+]CCc1cc(O)c(O)c(SCC([NH3+])C([O-])=O)c1 seed:cpd23417 BZYHBWCVRKSWDB-UHFFFAOYSA-O MNXM14936 56-Dihydrouracil16-in-tRNAs NA seed:cpd22169 MNXM14937 56-Dihydrouracil17-in-tRNAs NA seed:cpd22170 MNXM14938 56-Dihydrouracil20-in-tRNAs NA seed:cpd22171 MNXM14939 56-Dihydrouracil20a-in-tRNAs NA seed:cpd22172 MNXM14940 56-Dihydrouracil20b-in-tRNAs NA seed:cpd22173 MNXM14941 56-Dihydrouracil47-in-tRNAs NA seed:cpd22174 MNXM14949 5alpha-pregnane C21H36 0 288.5105 InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1 [H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C chebi:20656 JWMFYGXQPXQEEM-GCOKGBOCSA-N MNXM14950 5beta-androstane-3alpha,17beta-diol C19H32O2 0 292.4562 InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18+,19+/m1/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C chebi:36714 CBMYJHIOYJEBSB-GCXXXECGSA-N MNXM14952 5Prime-OH-Terminated-RNAs NA seed:cpd22175 MNXM14954 5S-rRNA precursor C10H17O10PR2(C5H8O6PR)n chebi:2136 MNXM14956 5alpha-cholesta-7,24-dien-3-one C27H42O 0 382.6218 InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-20,23-25H,6,8-9,11-17H2,1-5H3/t19-,20?,23?,24?,25?,26+,27-/m1/s1 [H][C@@](C)(CCC=C(C)C)C1([H])CCC2([H])C3=CCC4([H])CC(=O)CC[C@]4(C)C3([H])CC[C@]12C seed:cpd23648 LHHHZZHKUVLCJI-AQYZSWGVSA-N MNXM14963 6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone C11H14O4 0 210.2265 InChI=1S/C11H14O4/c1-7(2)3-8(12)4-10-5-9(13)6-11(14)15-10/h5-7,13H,3-4H2,1-2H3 CC(C)CC(=O)Cc1cc(O)cc(=O)o1 seed:cpd24734 GACVANPZCDHOHT-UHFFFAOYSA-N MNXM14969 6-aminohexanoate oligomer NA seed:cpd24459 MNXM14974 6-OH-IAA-Phe C19H17N2O4 -1 337.3498 InChI=1S/C19H18N2O4/c22-14-6-7-15-13(11-20-16(15)10-14)9-18(23)21-17(19(24)25)8-12-4-2-1-3-5-12/h1-7,10-11,17,20,22H,8-9H2,(H,21,23)(H,24,25)/p-1 Oc1ccc2c(CC([O-])=[NH+]C(Cc3ccccc3)C([O-])=O)c[nH]c2c1 seed:cpd25741 XYOSMXFVURVKBE-UHFFFAOYSA-M MNXM14975 6-OH-IAA-Val C15H17N2O4 -1 289.307 InChI=1S/C15H18N2O4/c1-8(2)14(15(20)21)17-13(19)5-9-7-16-12-6-10(18)3-4-11(9)12/h3-4,6-8,14,16,18H,5H2,1-2H3,(H,17,19)(H,20,21)/p-1 CC(C)C([NH+]=C([O-])Cc1c[nH]c2cc(O)ccc12)C([O-])=O seed:cpd25740 SEUUNRVBBVWRRE-UHFFFAOYSA-M MNXM14978 6-Hydroxyflavone C15H10O3 0 238.2381 InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H Oc1ccc2oc(cc(=O)c2c1)-c1ccccc1 chebi:34472 GPZYYYGYCRFPBU-UHFFFAOYSA-N MNXM14982 6-isobutyl-4-hydroxy-2-pyrone C9H12O3 0 168.1898 InChI=1S/C9H12O3/c1-6(2)3-8-4-7(10)5-9(11)12-8/h4-6,10H,3H2,1-2H3 CC(C)Cc1cc(O)cc(=O)o1 seed:cpd24733 DFYHDDCNKMPXMX-UHFFFAOYSA-N MNXM14984 6-methoxy-3-methyl-2-all-trans-polyprenyl-1,4-benzoquinol (C5H8)nC8H10O3 0 chebi:84167 MNXM14987 6-methoxypodophyllotoxin C23H24O9 0 444.4313 InChI=1S/C23H24O9/c1-26-13-5-10(6-14(27-2)20(13)28-3)16-11-7-15-21(32-9-31-15)22(29-4)18(11)19(24)12-8-30-23(25)17(12)16/h5-7,12,16-17,19,24H,8-9H2,1-4H3/t12?,16-,17?,19-/m1/s1 [H]C12COC(=O)C1([H])[C@]([H])(c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3c(OC)c1[C@]2([H])O seed:cpd25514 PDQAOYGENRRPQO-XDNBZFNLSA-N MNXM14989 6-methylaminopurine C6H7N5 0 149.1533 InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11) CNc1ncnc2[nH]cnc12 chebi:28871 CKOMXBHMKXXTNW-UHFFFAOYSA-N MNXM14991 6-Methylheptan-2-one C8H16O 0 128.212 InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3 CC(C)CCCC(C)=O lipidmaps:LMFA12000041 DPLGXGDPPMLJHN-UHFFFAOYSA-N MNXM14992 6-methylsulfinylhexyl glucosinolate C14H26NO10S3 -1 465 InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10-/t9-,11-,12+,13-,14?,27?/m1/s1/CRV:28.6 NA seed:cpd26625 NA MNXM14999 6-O-beta-D-glucosyl-6-hydroxyflavone C21H20O8 0 400.3787 InChI=1S/C21H20O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-15-13(8-12)14(23)9-16(28-15)11-4-2-1-3-5-11/h1-9,17-22,24-26H,10H2/t17-,18-,19+,20-,21-/m1/s1 [H][C@]1(CO)O[C@@]([H])(Oc2ccc3oc(cc(=O)c3c2)-c2ccccc2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd25058 IGLUETUHJXMGBD-YMQHIKHWSA-N MNXM15003 6-sulfatoxymelatonin C13H15N2O6S -1 327.334 InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)/p-1 COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS([O-])(=O)=O metacyc:CPD-12015 QQEILXDLZRLTME-UHFFFAOYSA-M MNXM15009 6G,6-kestotetraose C24H42O21 0 666.5777 InChI=1S/C24H42O21/c25-1-8-13(31)18(36)22(5-27,42-8)40-4-11-15(33)19(37)23(6-28,44-11)39-3-10-12(30)16(34)17(35)21(41-10)45-24(7-29)20(38)14(32)9(2-26)43-24/h8-21,25-38H,1-7H2 OCC1OC(CO)(OCC2OC(CO)(OCC3OC(OC4(CO)OC(CO)C(O)C4O)C(O)C(O)C3O)C(O)C2O)C(O)C1O seed:cpd24378 KOOZCCYWPAFTCF-UHFFFAOYSA-N MNXM15012 7(8) 7'(8')-tetrahydrojusticidin B C21H20O6 0 368.3799 InChI=1S/C21H20O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13,19-20H,5,9-10H2,1-2H3 COc1cc2CC3COC(=O)C3C(c3ccc4OCOc4c3)c2cc1OC seed:cpd23893 LAFREGHROJJWDK-UHFFFAOYSA-N MNXM15015 7,8-Dihydropyrene-7-carboxylate C17H11O2 -1 247.2686 InChI=1S/C17H12O2/c18-17(19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-8,14H,9H2,(H,18,19)/p-1 [O-]C(=O)C1Cc2ccc3cccc4ccc(=C1)c2c34 chebi:81625 BGDJGAAPLUVPMU-UHFFFAOYSA-M MNXM15016 7,8-Dihydropyrene-8-carboxylate C17H11O2 -1 247.2686 InChI=1S/C17H12O2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-8,14H,9H2,(H,18,19)/p-1 [O-]C(=O)C1CC=c2ccc3cccc4ccc1c2c34 chebi:81624 KJCULGPSFZKSBJ-UHFFFAOYSA-M MNXM15032 7-hydroxy-2-oxindole-3-acetate glucoside C16H18NO9 -1 368.316 InChI=1S/C16H19NO9/c18-5-9-12(21)13(22)14(23)16(26-9)25-8-3-1-2-6-7(4-10(19)20)15(24)17-11(6)8/h1-3,7,9,12-14,16,18,21-23H,4-5H2,(H,17,24)(H,19,20)/p-1/t7?,9-,12-,13+,14-,16-/m1/s1 OC[C@H]1O[C@@H](Oc2cccc3C(CC([O-])=O)C(=O)Nc23)[C@H](O)[C@@H](O)[C@@H]1O metacyc:7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO GJXGLYODFWLYHO-PNNKGAHQSA-M MNXM15040 7-Hydroxyflavone C15H9O3 -1 237.2307 InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H/p-1 [O-]c1ccc2c(c1)oc(cc2=O)-c1ccccc1 chebi:2268 MQGPSCMMNJKMHQ-UHFFFAOYSA-M MNXM15041 7-hydroxyflavone 7-O-(6-malonyl-beta-D-glucoside) C24H21O11 -1 485.4175 InChI=1S/C24H22O11/c25-15-9-16(12-4-2-1-3-5-12)34-17-8-13(6-7-14(15)17)33-24-23(31)22(30)21(29)18(35-24)11-32-20(28)10-19(26)27/h1-9,18,21-24,29-31H,10-11H2,(H,26,27)/p-1/t18-,21-,22+,23-,24?/m1/s1 [H][C@]1(COC(=O)CC([O-])=O)OC([H])(Oc2ccc3c(c2)oc(cc3=O)-c2ccccc2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd25066 LIODKELLAQLGKG-KNVXYYRZSA-M MNXM15042 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate C20H15O4S -1 351.396 InChI=1S/C20H16O4S/c1-13-15-7-4-5-9-17(15)19(12-24-25(21,22)23)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3,(H,21,22,23)/p-1 Cc1c2ccccc2c(COS([O-])(=O)=O)c2ccc3ccccc3c12 chebi:82560 WYUDBEMLROEPHR-UHFFFAOYSA-M MNXM15048 9-methyladenine C6H7N5 0 149.1533 InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9) Cn1cnc2c(N)ncnc12 chebi:40526 WRXCXOUDSPTXNX-UHFFFAOYSA-N MNXM15054 glucoibarin C15H28NO10S3 -1 478.579 InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/p-1/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1 CS(=O)CCCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O chebi:132553 LQZALQLZOQQFGM-CMMZSJJMSA-M MNXM15061 (6Z)-hexadecenoate C16H29O2 -1 253.4008 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18)/p-1/b11-10- CCCCCCCCC\C=C/CCCCC([O-])=O chebi:76197 NNNVXFKZMRGJPM-KHPPLWFESA-M MNXM15069 7beta-hydroxycholesterol C27H46O2 0 402.6529 InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C chebi:42989 OYXZMSRRJOYLLO-KGZHIOMZSA-N MNXM15076 8'-(3,4-dihydroxy-5-alkenyl)phenyl-3-[9'E,11'E,13'Z-pentadecatrienyl]catechol C42H58O4 0 626.9075 InChI=1S/C42H58O4/c1-3-5-7-9-10-11-12-13-14-15-16-19-25-30-37-33-38(34-40(44)42(37)46)35(27-22-18-8-6-4-2)28-23-20-17-21-24-29-36-31-26-32-39(43)41(36)45/h3-11,18,22,26-27,31-35,43-46H,12-17,19-21,23-25,28-30H2,1-2H3/b5-3-,6-4-,9-7+,11-10-,18-8+,27-22+ C\C=C/C=C/C=C\CCCCCCCCc1cc(cc(O)c1O)C(CCCCCCCc1cccc(O)c1O)\C=C\C=C\C=C/C metacyc:CPD-12632 RRISDBXWLOLICW-VXLUQKRESA-N MNXM15087 8-(methylsulfinyl)octyl glucosinolate C16H30NO10S3 -1 492.606 InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/p-1/b17-12+/t11-,13-,14+,15-,16+,29?/m1/s1 CS(=O)CCCCCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS([O-])(=O)=O metacyc:CPDQT-299 GPMDJOOLATZDQL-SGBLMZTFSA-M MNXM15093 dehydrodeoxycoformycin C11H15N4O4 1 267.2607 InChI=1S/C11H14N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-6,8-9,16-17H,1-3H2,(H,12,13)/p+1/t6-,8+,9+/m0/s1 OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[NH+]=CNCC2=O chebi:27419 PNAAOYLIDNSLKV-NBEYISGCSA-O MNXM15096 9,10-12,13-Diepoxyoctadecanoate C18H31O4 -1 311.4369 InChI=1S/C18H32O4/c1-2-3-7-10-14-16(21-14)13-17-15(22-17)11-8-5-4-6-9-12-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/p-1 CCCCCC1OC1CC1OC1CCCCCCCC([O-])=O chebi:34500 LAIUZQCFIABNDP-UHFFFAOYSA-M MNXM15097 9,10-DiHODE C18H31O4 -1 311.4369 InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,16-17,19-20H,2,5-6,8-9,11-15H2,1H3,(H,21,22)/p-1/b4-3-,10-7- CC\C=C/C\C=C/CC(O)C(O)CCCCCCCC([O-])=O chebi:88440 QRHSEDZBZMZPOA-ZJSQCTGTSA-M MNXM15099 (9Z,12Z,15Z)-octadeca-9,12,15-trien-6-ynoic acid C18H25O2 -1 273.3904 InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11,14-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9- CC\C=C/C\C=C/C\C=C/CC#CCCCCC([O-])=O chebi:65768 UXMMIMGEKFYPFK-PDBXOOCHSA-M MNXM15100 (9Z,12Z)-octadeca-9,12-dien-6-ynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9- CCCCC\C=C/C\C=C/CC#CCCCCC([O-])=O chebi:86506 UECZBRRJYAZMDX-HZJYTTRNSA-M MNXM15117 9S-RRNA NA seed:cpd22217 MNXM15118 9alpha-hydroxy-3-oxo-23,24-bisnor-chol-1,4-dien-22-oyl-CoA C43H60N7O19P3S -4 1103.96 InChI=1S/C43H64N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h10,12,18,21-23,26-29,32-34,38,53-54,57H,6-9,11,13-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1 [H][C@@](C)(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C chebi:85547 LADHGLGIICSZTL-ISEMAQJJSA-J MNXM15119 9alpha-hydroxy-3-oxo-23,24-bisnor-chol-4-en-22-oyl-CoA C43H62N7O19P3S -4 1105.976 InChI=1S/C43H66N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1 [H][C@@](C)(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C chebi:85548 BTANWBCJTFWTDB-ISEMAQJJSA-J MNXM15165 [beta-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-6-N-(beta-D-Asp)-L-Lys-D-Ala-D-Ala)]n H2O(C43H69N9O22)n InChI=1S/C43H71N9O23/c1-16(35(61)48-18(3)39(65)66)47-38(64)23(9-7-8-12-45-28(58)13-22(44)40(67)68)51-27(57)11-10-24(41(69)70)52-36(62)17(2)46-37(63)19(4)72-34-30(50-21(6)56)42(71)73-26(15-54)33(34)75-43-29(49-20(5)55)32(60)31(59)25(14-53)74-43/h16-19,22-26,29-34,42-43,53-54,59-60,71H,7-15,44H2,1-6H3,(H,45,58)(H,46,63)(H,47,64)(H,48,61)(H,49,55)(H,50,56)(H,51,57)(H,52,62)(H,65,66)(H,67,68)(H,69,70)/t16-,17+,18-,19-,22-,23+,24-,25-,26-,29-,30-,31-,32-,33-,34-,42-,43+/m1/s1 NA seed:cpd20944 NA MNXM15347 a 1,4-lactone C4H3O2R3 0 [*]C1OC(=O)C([*])C1[*] chebi:37581 MNXM15349 17alpha-hydroxy steroid chebi:35342 MNXM15353 a 3',5'-dihydroxyflavanone chebi:48025 MNXM15385 a fatty-acid(n) NA seed:cpd16129 MNXM15400 a glycol chebi:13643 MNXM15405 a mismatched DNA base pair NA seed:cpd25086 MNXM15406 Monoterpenol acetate ester C2H3O2R 0 NA seed:cpd12374 MNXM15407 a peptidoglycan tetramer with L,D cross-links (L-lys-D-Asn-L-Lys) C203H334N36O78P2 0 4588.966 InChI=1S/C203H334N36O78P2/c1-97(2)47-37-48-98(3)49-38-50-99(4)51-39-52-100(5)53-40-54-101(6)55-41-56-102(7)57-42-58-103(8)59-43-60-104(9)61-44-62-105(10)63-45-64-106(11)65-46-66-107(12)79-84-297-318(293,294)317-319(295,296)316-203-159(229-123(28)255)175-171(143(96-247)309-203)315-200-155(225-119(24)251)165(269)167(139(92-243)306-200)311-202-158(228-122(27)254)174(170(142(95-246)308-202)314-198-153(223-117(22)249)163(267)161(265)137(90-241)304-198)300-114(19)188(282)220-110(15)185(279)237-131(181(213)275)74-78-147(259)233-135(195(290)291)69-31-35-82-216-150(262)87-126(206)190(284)238-192(286)132(67-29-33-80-214-148(260)85-124(204)176(208)270)230-144(256)75-71-128(178(210)272)234-182(276)108(13)218-186(280)112(17)298-172-156(226-120(25)252)196(292)302-140(93-244)168(172)312-199-154(224-118(23)250)164(268)166(138(91-242)305-199)310-201-157(227-121(26)253)173(169(141(94-245)307-201)313-197-152(222-116(21)248)162(266)160(264)136(89-240)303-197)299-113(18)187(281)219-109(14)184(278)236-130(180(212)274)73-77-146(258)232-134(194(288)289)70-32-36-83-217-151(263)88-127(207)191(285)239-193(287)133(68-30-34-81-215-149(261)86-125(205)177(209)271)231-145(257)76-72-129(179(211)273)235-183(277)111(16)221-189(283)115(20)301-175/h47,49,51,53,55,57,59,61,63,65,79,108-115,124-143,152-175,196-203,240-247,264-269,292H,29-46,48,50,52,54,56,58,60,62,64,66-78,80-96,204-207H2,1-28H3,(H2,208,270)(H2,209,271)(H2,210,272)(H2,211,273)(H2,212,274)(H2,213,275)(H,214,260)(H,215,261)(H,216,262)(H,217,263)(H,218,280)(H,219,281)(H,220,282)(H,221,283)(H,222,248)(H,223,249)(H,224,250)(H,225,251)(H,226,252)(H,227,253)(H,228,254)(H,229,255)(H,230,256)(H,231,257)(H,232,258)(H,233,259)(H,234,276)(H,235,277)(H,236,278)(H,237,279)(H,288,289)(H,290,291)(H,293,294)(H,295,296)(H,238,284,286)(H,239,285,287)/b98-49+,99-51+,100-53-,101-55-,102-57-,103-59-,104-61-,105-63-,106-65-,107-79-/t108-,109-,110-,111-,112+,113+,114+,115+,124+,125+,126-,127-,128+,129+,130+,131+,132-,133-,134-,135-,136+,137+,138+,139+,140+,141+,142+,143+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,196-,197+,198+,199+,200+,201+,202+,203+/m0/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]2([H])O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])N=C(C)O)[C@]([H])(O[C@]([H])(C)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCCCN=C(O)C[C@]([H])(N)C(O)=NC(=O)[C@]([H])(CCCCN=C(O)C[C@@]([H])(N)C(O)=N)N=C(O)CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@@]5([H])[C@]([H])(O[C@@]6([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]7([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]8([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]8([H])N=C(C)O)[C@]([H])(O[C@]([H])(C)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCCCN=C(O)C[C@]([H])(N)C(O)=NC(=O)[C@]([H])(CCCCN=C(O)C[C@@]([H])(N)C(O)=N)N=C(O)CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@]2([H])[C@@]1([H])N=C(C)O)C(O)=N)C(O)=O)C(O)=N)[C@@]7([H])N=C(C)O)[C@]([H])(O)[C@@]6([H])N=C(C)O)[C@@]([H])(CO)O[C@]([H])(O)[C@]5([H])N=C(C)O)C(O)=N)C(O)=O)C(O)=N)[C@@]4([H])N=C(C)O)[C@]([H])(O)[C@@]3([H])N=C(C)O)=C(\C)CCC=C(C)C seed:cpd23344 QSGYBZTZAIIRPJ-AORRTRMISA-N MNXM15408 a peptidoglycan with D,D cross-link (E. faecium) C215H354N40O82P2 0 4873.2776 InChI=1S/C215H354N40O82P2/c1-101(2)51-41-52-102(3)53-42-54-103(4)55-43-56-104(5)57-44-58-105(6)59-45-60-106(7)61-46-62-107(8)63-47-64-108(9)65-48-66-109(10)67-49-68-110(11)69-50-70-111(12)83-88-317-338(313,314)337-339(315,316)336-215-167(245-131(32)271)183-179(151(100-263)329-215)335-212-163(241-127(28)267)173(285)175(147(96-259)326-212)331-214-166(244-130(31)270)182(178(150(99-262)328-214)334-210-161(239-125(26)265)171(283)169(281)145(94-257)324-210)320-122(23)198(300)232-114(15)192(294)253-139(189(225)291)78-82-155(275)249-143(205(307)237-119(20)207(310)311)74-36-39-86-228-158(278)91-134(218)200(302)254-194(296)116(17)234-202(304)140(71-33-37-84-226-156(276)89-132(216)184(220)286)246-152(272)79-75-136(186(222)288)250-190(292)112(13)230-196(298)120(21)318-180-164(242-128(29)268)208(312)322-148(97-260)176(180)332-211-162(240-126(27)266)172(284)174(146(95-258)325-211)330-213-165(243-129(30)269)181(177(149(98-261)327-213)333-209-160(238-124(25)264)170(282)168(280)144(93-256)323-209)319-121(22)197(299)231-113(14)191(293)252-138(188(224)290)77-81-154(274)248-142(204(306)236-118(19)206(308)309)73-35-40-87-229-159(279)92-135(219)201(303)255-195(297)117(18)235-203(305)141(72-34-38-85-227-157(277)90-133(217)185(221)287)247-153(273)80-76-137(187(223)289)251-193(295)115(16)233-199(301)123(24)321-183/h51,53,55,57,59,61,63,65,67,69,83,112-123,132-151,160-183,208-215,256-263,280-285,312H,33-50,52,54,56,58,60,62,64,66,68,70-82,84-100,216-219H2,1-32H3,(H2,220,286)(H2,221,287)(H2,222,288)(H2,223,289)(H2,224,290)(H2,225,291)(H,226,276)(H,227,277)(H,228,278)(H,229,279)(H,230,298)(H,231,299)(H,232,300)(H,233,301)(H,234,304)(H,235,305)(H,236,306)(H,237,307)(H,238,264)(H,239,265)(H,240,266)(H,241,267)(H,242,268)(H,243,269)(H,244,270)(H,245,271)(H,246,272)(H,247,273)(H,248,274)(H,249,275)(H,250,292)(H,251,295)(H,252,293)(H,253,294)(H,308,309)(H,310,311)(H,313,314)(H,315,316)(H,254,296,302)(H,255,297,303)/b102-53+,103-55+,104-57-,105-59-,106-61-,107-63-,108-65-,109-67-,110-69-,111-83-/t112-,113-,114-,115-,116?,117?,118?,119?,120+,121+,122+,123+,132+,133+,134-,135-,136+,137+,138+,139+,140-,141-,142-,143-,144+,145+,146+,147+,148+,149+,150+,151+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182+,183+,208-,209+,210+,211+,212+,213+,214+,215+/m0/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]2([H])O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])N=C(C)O)[C@]([H])(O[C@]([H])(C)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCCCN=C(O)C[C@]([H])(N)C(=O)N=C(O)C([H])(C)N=C(O)[C@]([H])(CCCCN=C(O)C[C@@]([H])(N)C(O)=N)N=C(O)CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@@]5([H])[C@]([H])(O[C@@]6([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]7([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]8([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]8([H])N=C(C)O)[C@]([H])(O[C@]([H])(C)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCCCN=C(O)C[C@]([H])(N)C(=O)N=C(O)C([H])(C)N=C(O)[C@]([H])(CCCCN=C(O)C[C@@]([H])(N)C(O)=N)N=C(O)CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@]2([H])[C@@]1([H])N=C(C)O)C(O)=N)C(O)=NC([H])(C)C(O)=O)C(O)=N)[C@@]7([H])N=C(C)O)[C@]([H])(O)[C@@]6([H])N=C(C)O)[C@@]([H])(CO)O[C@]([H])(O)[C@]5([H])N=C(C)O)C(O)=N)C(O)=NC([H])(C)C(O)=O)C(O)=N)[C@@]4([H])N=C(C)O)[C@]([H])(O)[C@@]3([H])N=C(C)O)=C(\C)CCC=C(C)C seed:cpd23346 SEILTNKQZGHVNR-GQYQAWTKSA-N MNXM15409 a peptidoglycan with D,D cross-link (S. aureus) C239H388N52O94P2 -2 5555.8786 InChI=1S/C239H390N52O94P2/c1-117(2)51-41-52-118(3)53-42-54-119(4)55-43-56-120(5)57-44-58-121(6)59-45-60-122(7)61-46-62-123(8)63-47-64-124(9)65-48-66-125(10)67-49-68-126(11)69-50-70-127(12)83-88-365-386(361,362)385-387(363,364)384-239-195(283-147(32)307)211-207(163(116-299)377-239)383-236-191(279-143(28)303)201(337)203(159(112-295)374-236)379-238-194(282-146(31)306)210(206(162(115-298)376-238)382-234-189(277-141(26)301)199(335)197(333)157(110-293)372-234)368-138(23)224(350)270-132(17)220(346)291-151(215(245)341)78-82-167(311)287-155(229(355)275-135(20)231(358)359)74-36-40-87-249-173(317)94-254-178(322)99-260-182(326)103-262-184(328)105-264-186(330)107-266-216(342)128(13)272-226(352)152(71-33-37-84-246-170(314)91-252-176(320)97-258-180(324)101-256-174(318)95-250-168(312)89-240)284-164(308)79-75-148(212(242)338)288-218(344)130(15)268-222(348)136(21)366-208-192(280-144(29)304)232(360)370-160(113-296)204(208)380-235-190(278-142(27)302)200(336)202(158(111-294)373-235)378-237-193(281-145(30)305)209(205(161(114-297)375-237)381-233-188(276-140(25)300)198(334)196(332)156(109-292)371-233)367-137(22)223(349)269-131(16)219(345)290-150(214(244)340)77-81-166(310)286-154(228(354)274-134(19)230(356)357)73-35-39-86-248-172(316)93-255-179(323)100-261-183(327)104-263-185(329)106-265-187(331)108-267-217(343)129(14)273-227(353)153(285-165(309)80-76-149(213(243)339)289-221(347)133(18)271-225(351)139(24)369-211)72-34-38-85-247-171(315)92-253-177(321)98-259-181(325)102-257-175(319)96-251-169(313)90-241/h51,53,55,57,59,61,63,65,67,69,83,128-139,148-163,188-211,232-239,292-299,332-337,360H,33-50,52,54,56,58,60,62,64,66,68,70-82,84-116,240-241H2,1-32H3,(H2,242,338)(H2,243,339)(H2,244,340)(H2,245,341)(H,246,314)(H,247,315)(H,248,316)(H,249,317)(H,250,312)(H,251,313)(H,252,320)(H,253,321)(H,254,322)(H,255,323)(H,256,318)(H,257,319)(H,258,324)(H,259,325)(H,260,326)(H,261,327)(H,262,328)(H,263,329)(H,264,330)(H,265,331)(H,266,342)(H,267,343)(H,268,348)(H,269,349)(H,270,350)(H,271,351)(H,272,352)(H,273,353)(H,274,354)(H,275,355)(H,276,300)(H,277,301)(H,278,302)(H,279,303)(H,280,304)(H,281,305)(H,282,306)(H,283,307)(H,284,308)(H,285,309)(H,286,310)(H,287,311)(H,288,344)(H,289,347)(H,290,345)(H,291,346)(H,356,357)(H,358,359)(H,361,362)(H,363,364)/p-2/b118-53+,119-55+,120-57-,121-59-,122-61-,123-63-,124-65-,125-67-,126-69-,127-83-/t128-,129-,130-,131-,132-,133-,134-,135-,136+,137+,138+,139+,148+,149+,150+,151+,152-,153-,154-,155-,156+,157+,158+,159+,160+,161+,162+,163+,188+,189+,190+,191+,192+,193+,194+,195+,196+,197+,198+,199+,200+,201+,202+,203+,204+,205+,206+,207+,208+,209+,210+,211+,232-,233-,234-,235-,236-,237+,238+,239+/m0/s1 C[C@H](NC(=O)[C@@H]1CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]2[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]4[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N1)C(N)=O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)C(N)=O)C(=O)N[C@@H](C)C([O-])=O)C(N)=O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)C(N)=O)C([O-])=O metacyc:CPD-12230 CPYBFCKZOJOYOB-QRBVYMFTSA-L MNXM15410 a peptidoglycan with D,D cross-links (mycobacteria) C198H320N28O87P2 0 4546.7423 InChI=1S/C198H320N28O87P2/c1-89(2)45-32-46-90(3)47-33-48-91(4)49-34-50-92(5)51-35-52-93(6)53-36-54-94(7)55-37-56-95(8)57-38-58-96(9)59-39-60-97(10)61-40-62-98(11)79-80-293-314(289,290)313-315(291,292)312-198-150(217-118(31)242)166(162(138(88-234)305-198)311-195-146(213-114(27)238)156(252)158(134(84-230)302-195)307-197-149(216-117(30)241)165(161(137(87-233)304-197)310-193-144(211-112(25)236)154(250)152(248)132(82-228)300-193)296-109(22)173(259)203-100(13)168(254)225-129(189(284)285)73-77-141(245)220-124(68-43-65-121(201)185(276)277)178(264)208-105(18)181(268)269)297-110(23)175(261)205-102(15)170(256)224-127(187(280)281)71-75-139(243)218-122(66-41-63-119(199)183(272)273)176(262)206-103(16)171(257)222-126(186(278)279)70-44-69-125(179(265)209-106(19)182(270)271)221-142(246)78-74-130(190(286)287)226-169(255)101(14)204-174(260)108(21)295-164-148(215-116(29)240)196(303-136(86-232)160(164)309-192-143(210-111(24)235)153(249)151(247)131(81-227)299-192)306-157-133(83-229)301-194(145(155(157)251)212-113(26)237)308-159-135(85-231)298-191(288)147(214-115(28)239)163(159)294-107(20)172(258)202-99(12)167(253)223-128(188(282)283)72-76-140(244)219-123(67-42-64-120(200)184(274)275)177(263)207-104(17)180(266)267/h45,47,49,51,53,55,57,59,61,79,99-110,119-138,143-166,191-198,227-234,247-252,288H,32-44,46,48,50,52,54,56,58,60,62-78,80-88,199-201H2,1-31H3,(H,202,258)(H,203,259)(H,204,260)(H,205,261)(H,206,262)(H,207,263)(H,208,264)(H,209,265)(H,210,235)(H,211,236)(H,212,237)(H,213,238)(H,214,239)(H,215,240)(H,216,241)(H,217,242)(H,218,243)(H,219,244)(H,220,245)(H,221,246)(H,222,257)(H,223,253)(H,224,256)(H,225,254)(H,226,255)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,289,290)(H,291,292)/b90-47+,91-49+,92-51-,93-53-,94-55-,95-57-,96-59-,97-61-,98-79-/t99-,100-,101-,102-,103-,104-,105-,106-,107+,108+,109+,110+,119+,120+,121+,122-,123-,124-,125-,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,191-,192+,193+,194+,195+,196+,197+,198+/m0/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@]([H])(O[C@]([H])(C)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCC[C@@]([H])(N)C(O)=O)C(O)=N[C@@]([H])(C)C(O)=O)C(O)=O)[C@@]3([H])N=C(C)O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O[C@]([H])(C)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCC[C@@]([H])(N)C(O)=O)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC[C@]([H])(N=C(O)CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@@]2([H])[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@@]([H])(CO)O[C@]([H])(O[C@]3([H])[C@@]([H])(CO)O[C@]([H])(O[C@]4([H])[C@@]([H])(CO)O[C@]([H])(O)[C@]([H])(N=C(C)O)[C@@]4([H])O[C@]([H])(C)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCC[C@@]([H])(N)C(O)=O)C(O)=N[C@@]([H])(C)C(O)=O)C(O)=O)[C@]([H])(N=C(C)O)[C@@]3([H])O)[C@]2([H])N=C(C)O)C(O)=O)C(O)=N[C@@]([H])(C)C(O)=O)C(O)=O)C(O)=O)[C@@]1([H])N=C(C)O)=C(\C)CCC=C(C)C seed:cpd23186 CMSRIHXPFPLAAP-MEPPFVSPSA-N MNXM15411 a peptidoglycan with D,D cross-links (meso-diaminopimelate containing) C203H318N28O87P2 -10 4610 InChI=1S/C267H433N31O96P4/c1-140(2)72-48-74-142(5)76-50-78-144(7)80-52-82-146(9)84-54-86-148(11)88-56-90-150(13)92-58-94-152(15)96-60-98-154(17)100-62-102-156(19)104-64-106-158(21)108-66-110-160(23)128-130-371-395(363,364)393-397(367,368)391-228-213(286-181(44)311)264(379-198(133-300)218(228)320)390-226-203(138-305)383-266(215(288-183(46)313)231(226)375-175(38)243(334)273-167(30)238(329)296-193(256(354)355)120-124-205(315)290-188(115-68-112-185(268)252(346)347)245(336)275-162(25)233(324)279-170(33)249(340)341)386-222-199(134-301)380-262(210(220(222)322)283-178(41)308)387-224-201(136-303)377-260(362)212(285-180(43)310)229(224)373-173(36)241(332)271-165(28)236(327)295-196(259(360)361)123-127-208(318)293-191(248(339)277-164(27)235(326)281-172(35)251(344)345)118-71-119-192(255(352)353)294-240(331)169(32)278-247(338)190(117-70-114-187(270)254(350)351)292-207(317)126-122-195(258(358)359)297-237(328)166(29)272-242(333)174(37)374-230-214(287-182(45)312)265(382-202(137-304)225(230)388-261-209(282-177(40)307)219(321)217(319)197(132-299)378-261)385-223-200(135-302)381-263(211(221(223)323)284-179(42)309)389-227-204(139-306)384-267(216(289-184(47)314)232(227)376-176(39)244(335)274-168(31)239(330)298-194(257(356)357)121-125-206(316)291-189(116-69-113-186(269)253(348)349)246(337)276-163(26)234(325)280-171(34)250(342)343)392-398(369,370)394-396(365,366)372-131-129-161(24)111-67-109-159(22)107-65-105-157(20)103-63-101-155(18)99-61-97-153(16)95-59-93-151(14)91-57-89-149(12)87-55-85-147(10)83-53-81-145(8)79-51-77-143(6)75-49-73-141(3)4/h72-73,76-77,80-81,84-85,88-89,92-93,96-97,100-101,104-105,108-109,128-129,162-176,185-204,209-232,260-267,299-306,319-323,362H,48-71,74-75,78-79,82-83,86-87,90-91,94-95,98-99,102-103,106-107,110-127,130-139,268-270H2,1-47H3,(H,271,332)(H,272,333)(H,273,334)(H,274,335)(H,275,336)(H,276,337)(H,277,339)(H,278,338)(H,279,324)(H,280,325)(H,281,326)(H,282,307)(H,283,308)(H,284,309)(H,285,310)(H,286,311)(H,287,312)(H,288,313)(H,289,314)(H,290,315)(H,291,316)(H,292,317)(H,293,318)(H,294,331)(H,295,327)(H,296,329)(H,297,328)(H,298,330)(H,340,341)(H,342,343)(H,344,345)(H,346,347)(H,348,349)(H,350,351)(H,352,353)(H,354,355)(H,356,357)(H,358,359)(H,360,361)(H,363,364)(H,365,366)(H,367,368)(H,369,370)/q-1/b142-76+,143-77+,144-80+,145-81+,146-84-,147-85-,148-88-,149-89-,150-92-,151-93-,152-96-,153-97-,154-100-,155-101-,156-104-,157-105-,158-108-,159-109-,160-128-,161-129-/t162-,163-,164-,165+,166+,167+,168+,169-,170-,171-,172-,173-,174-,175-,176-,185-,186-,187-,188+,189+,190+,191+,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231-,232-,260+,261-,262-,263-,264-,265-,266-,267-/m1/s1/CRV:391-1.2 NA seed:cpd23318 NA MNXM15412 a peptidoglycan with L,D cross-links (mycobacteria) C198H320N28O87P2 0 4546.7423 InChI=1S/C198H320N28O87P2/c1-89(2)45-32-46-90(3)47-33-48-91(4)49-34-50-92(5)51-35-52-93(6)53-36-54-94(7)55-37-56-95(8)57-38-58-96(9)59-39-60-97(10)61-40-62-98(11)79-80-293-314(289,290)313-315(291,292)312-198-150(217-118(31)242)166(297-110(23)174(260)205-102(15)170(256)224-129(189(284)285)73-77-141(245)220-124(68-43-65-121(201)185(276)277)178(264)208-105(18)182(270)271)162(138(88-234)305-198)311-195-146(213-114(27)238)156(252)158(134(84-230)302-195)307-197-149(216-117(30)241)165(161(137(87-233)304-197)310-193-144(211-112(25)236)154(250)152(248)132(82-228)300-193)296-109(22)173(259)204-101(14)169(255)225-130(190(286)287)74-78-142(246)221-125(179(265)209-106(19)183(272)273)69-44-70-126(186(278)279)226-175(261)119(199)63-41-66-122(176(262)206-103(16)180(266)267)218-139(243)75-71-127(187(280)281)223-168(254)100(13)203-172(258)108(21)295-164-148(215-116(29)240)196(303-136(86-232)160(164)309-192-143(210-111(24)235)153(249)151(247)131(81-227)299-192)306-157-133(83-229)301-194(145(155(157)251)212-113(26)237)308-159-135(85-231)298-191(288)147(214-115(28)239)163(159)294-107(20)171(257)202-99(12)167(253)222-128(188(282)283)72-76-140(244)219-123(67-42-64-120(200)184(274)275)177(263)207-104(17)181(268)269/h45,47,49,51,53,55,57,59,61,79,99-110,119-138,143-166,191-198,227-234,247-252,288H,32-44,46,48,50,52,54,56,58,60,62-78,80-88,199-201H2,1-31H3,(H,202,257)(H,203,258)(H,204,259)(H,205,260)(H,206,262)(H,207,263)(H,208,264)(H,209,265)(H,210,235)(H,211,236)(H,212,237)(H,213,238)(H,214,239)(H,215,240)(H,216,241)(H,217,242)(H,218,243)(H,219,244)(H,220,245)(H,221,246)(H,222,253)(H,223,254)(H,224,256)(H,225,255)(H,226,261)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,289,290)(H,291,292)/b90-47+,91-49+,92-51-,93-53-,94-55-,95-57-,96-59-,97-61-,98-79-/t99-,100-,101-,102-,103-,104-,105-,106-,107+,108+,109+,110+,119+,120+,121+,122-,123-,124-,125-,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,191-,192+,193+,194+,195+,196+,197+,198+/m0/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@]([H])(O[C@]([H])(C)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCC[C@@]([H])(N=C(O)[C@]([H])(N)CCC[C@]([H])(N=C(O)CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@@]4([H])[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])N=C(C)O)[C@@]([H])(CO)O[C@]([H])(O[C@]5([H])[C@@]([H])(CO)O[C@]([H])(O[C@]6([H])[C@@]([H])(CO)O[C@]([H])(O)[C@]([H])(N=C(C)O)[C@@]6([H])O[C@]([H])(C)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCC[C@@]([H])(N)C(O)=O)C(O)=N[C@@]([H])(C)C(O)=O)C(O)=O)[C@]([H])(N=C(C)O)[C@@]5([H])O)[C@]4([H])N=C(C)O)C(O)=O)C(O)=N[C@@]([H])(C)C(O)=O)C(O)=O)C(O)=N[C@@]([H])(C)C(O)=O)C(O)=O)[C@@]3([H])N=C(C)O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O[C@]([H])(C)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCC[C@@]([H])(N)C(O)=O)C(O)=N[C@@]([H])(C)C(O)=O)C(O)=O)[C@@]1([H])N=C(C)O)=C(\C)CCC=C(C)C seed:cpd23185 MADWMEYPWAXTAN-MEPPFVSPSA-N MNXM15417 a properly matched DNA base pair NA seed:cpd25088 MNXM15434 a-poly-gamma-glutamylcysteine-beta-alani NA seed:cpd28369 MNXM15435 a-precursor-of-large-subunit-of-hydrogen NA seed:cpd28370 MNXM15438 abacavir 5'-glucuronide C20H25N6O7 -1 461.449 InChI=1S/C20H26N6O7/c21-20-24-16(23-9-2-3-9)11-17(25-20)26(7-22-11)10-4-1-8(5-10)6-32-19-14(29)12(27)13(28)15(33-19)18(30)31/h1,4,7-10,12-15,19,27-29H,2-3,5-6H2,(H,30,31)(H3,21,23,24,25)/p-1/t8-,10+,12+,13+,14-,15+,19-/m1/s1 Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)C=C3)c2n1 chebi:64189 WGTDUQBKKUUVMK-OLMRCODSSA-M MNXM15447 Accep-Xyloglucan-With-Xyloglucanyl-Segs NA seed:cpd22289 MNXM15452 Acceptor-Xyloglucans NA seed:cpd22291 MNXM15453 Acetan NA seed:cpd22292 MNXM15455 3-Oxoglutaric acid C5H4O5 -2 144.0834 InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)/p-2 [O-]C(=O)CC(=O)CC([O-])=O chebi:88950 OXTNCQMOKLOUAM-UHFFFAOYSA-L MNXM15456 acetonitrile C2H3N 0 41.0519 InChI=1S/C2H3N/c1-2-3/h1H3 CC#N chebi:38472 WEVYAHXRMPXWCK-UHFFFAOYSA-N MNXM15489 aclacinomycin Y C42H51NO15 0 809.852 InChI=1S/C42H51NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-14,18-20,24,27-31,35,39-40,45-46,49,51H,8,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC chebi:77985 ADCDIHNCUQOKFP-SVEJIMAYSA-N MNXM15668 Activated-Complement-C1s NA seed:cpd22300 MNXM15669 Activated-Factor-B NA seed:cpd22301 MNXM15676 active ARS NA NA NA reactome:1614309 NA MNXM15694 Active-Clotting-Enzyme NA seed:cpd22304 MNXM15695 active-TNF NA seed:cpd28371 MNXM15697 aculeacin A C51H82N8O17 0 1079.2402 InChI=1S/C51H82N8O17/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(66)53-32-23-35(64)47(72)57-49(74)41-42(67)27(2)25-59(41)51(76)39(34(63)24-36(52)65)55-48(73)40(44(69)43(68)29-18-20-30(61)21-19-29)56-46(71)33-22-31(62)26-58(33)50(75)38(28(3)60)54-45(32)70/h18-21,27-28,31-35,38-44,47,60-64,67-69,72H,4-17,22-26H2,1-3H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t27-,28+,31+,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1 CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC(N)=O chebi:2450 FBCLKBXYZRAXNA-PDIPHZEPSA-N MNXM15704 Acyl-protein thiolester C5H4N2O3R4S 0 NA seed:cpd12299 MNXM15707 1,2-diacyl-3-(6-O-acyl-beta-D-galactosyl)-sn-glycerol C12H15O11R3 0 O[C@H]1[C@@H](O)[C@@H](COC([*])=O)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O chebi:76256 MNXM15713 amantadine C10H18N 1 152.2561 InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/p+1 [NH3+]C12CC3CC(CC(C3)C1)C2 chebi:2618 DKNWSYNQZKUICI-UHFFFAOYSA-O MNXM15721 Adenine57-Adenine58-tRNAs NA seed:cpd22311 MNXM15727 adenosine-3,5-biphosphate NA seed:cpd16124 MNXM15745 ADP-D-galactose C16H23N5O15P2 -2 587.3269 InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-2/t5-,6-,8+,9-,10+,11-,12-,15-,16?/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O chebi:58940 WFPZSXYXPSUOPY-SCUCMHTESA-L MNXM15750 (ADP-D-ribosyl)(n)-acceptor chebi:133202 MNXM15759 Aerobacter-Polysaccharides NA seed:cpd22314 MNXM15762 aflatoxin B1 endo-8,9-oxide C17H12O7 0 328.273 InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14+,16+,17-/m1/s1 [H][C@]12O[C@H]3O[C@H]3[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12 chebi:78586 KHBXRZGALJGBPA-NQZOLGFYSA-N MNXM15765 Aflatoxin G1 C17H12O7 0 328.273 InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1 [H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c3CCOC(=O)c3c(=O)oc12 chebi:80706 XWIYFDMXXLINPU-WNWIJWBNSA-N MNXM15766 Aflatoxin G2 C17H14O7 0 330.2889 InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 [H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c3CCOC(=O)c3c(=O)oc12 chebi:80705 WPCVRWVBBXIRMA-WNWIJWBNSA-N MNXM15767 aflatoxin Q1 C17H12O7 0 328.273 InChI=1S/C17H12O7/c1-21-9-5-10-11(6-2-3-22-17(6)23-10)15-14(9)12-7(18)4-8(19)13(12)16(20)24-15/h2-3,5-7,17-18H,4H2,1H3/t6-,7-,17+/m0/s1 [H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c3[C@@H](O)CC(=O)c3c(=O)oc12 chebi:78582 GYNOTJLCULOEIM-XKRJZGAWSA-N MNXM15768 aflatoxin M1 8,9-epoxide C17H12O8 0 344.2724 InChI=1S/C17H12O8/c1-21-7-4-8-11(17(20)13-15(24-13)25-16(17)22-8)12-10(7)5-2-3-6(18)9(5)14(19)23-12/h4,13,15-16,20H,2-3H2,1H3/t13-,15-,16-,17-/m0/s1 [H][C@]12O[C@@H]3O[C@@H]3[C@@]1(O)c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12 chebi:78577 XRWIIRKFSUFIPZ-HJWJTTGWSA-N MNXM15769 afrormosin-7-O-glucoside-6''-O-malonate C26H25O13 -1 545.4694 InChI=1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-16-8-18(17(35-2)7-14(16)22(15)30)38-26-25(33)24(32)23(31)19(39-26)11-37-21(29)9-20(27)28/h3-8,10,19,23-26,31-33H,9,11H2,1-2H3,(H,27,28)/p-1 COc1ccc(cc1)-c1coc2cc(OC3OC(COC(=O)CC([O-])=O)C(O)C(O)C3O)c(OC)cc2c1=O seed:cpd22545 HOWDEROVXAADRI-UHFFFAOYSA-M MNXM15773 agarobiose C12H20O10 0 324.2812 InChI=1S/C12H20O10/c13-1-3-5(14)6(15)7(16)12(21-3)22-9-4-2-19-10(9)8(17)11(18)20-4/h3-18H,1-2H2/t3-,4+,5+,6+,7-,8+,9-,10+,11-,12+/m1/s1 [H][C@]12CO[C@]([H])([C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@]([H])(O)O2 seed:cpd23868 PJZDEFWGKUGLDC-TXQQXJIQSA-N MNXM15774 agarohexaose C36H56O28 0 936.813 InChI=1S/C36H56O28/c37-1-7-13(40)16(43)17(44)32(55-7)60-24-11-5-52-29(24)21(48)35(58-11)64-27-15(42)9(3-39)57-34(20(27)47)62-25-12-6-53-30(25)22(49)36(59-12)63-26-14(41)8(2-38)56-33(19(26)46)61-23-10-4-51-28(23)18(45)31(50)54-10/h7-50H,1-6H2/t7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+/m1/s1 [H][C@]12CO[C@]([H])([C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]3([H])O[C@@]4([H])CO[C@]([H])([C@]4([H])O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]5([H])O[C@@]6([H])CO[C@]([H])([C@]6([H])O[C@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@]5([H])O)[C@@]4([H])O)[C@]3([H])O)[C@@]1([H])O)[C@]([H])(O)[C@]([H])(O)O2 seed:cpd23875 WVSURSFOIYJHST-KFHNRSBBSA-N MNXM15777 Aggrecan-Cleavage-products NA seed:cpd22317 MNXM15782 Alanyl-Asparagine C7H13N3O4 0 203.1958 InChI=1S/C7H13N3O4/c1-3(8)6(12)10-4(7(13)14)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14) CC([NH3+])C(=O)NC(CC(N)=O)C([O-])=O hmdb:HMDB28682 CCUAQNUWXLYFRA-UHFFFAOYSA-N MNXM15783 L-alanylglycine C5H10N2O3 0 146.1445 InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1 C[C@H]([NH3+])C(=O)NCC([O-])=O chebi:73786 CXISPYVYMQWFLE-VKHMYHEASA-N MNXM15784 ala-gly-ala-gly C10H18N4O5 0 274.2737 InChI=1S/C10H18N4O5/c1-5(11)9(18)12-3-7(15)14-6(2)10(19)13-4-8(16)17/h5-6H,3-4,11H2,1-2H3,(H,12,18)(H,13,19)(H,14,15)(H,16,17)/t5-,6-/m0/s1 [H][C@@](C)([NH3+])C([O-])=[NH+]CC([O-])=[NH+][C@@]([H])(C)C([O-])=[NH+]CC([O-])=O seed:cpd22248 VWEWCZSUWOEEFM-WDSKDSINSA-N MNXM15785 Ala-Ile C9H18N2O3 0 202.2508 InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@H](C)[NH3+])C([O-])=O chebi:73805 ZSOICJZJSRWNHX-ACZMJKKPSA-N MNXM15786 L-alanyl-L-leucine C9H18N2O3 0 202.2508 InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1 CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C([O-])=O chebi:74389 RDIKFPRVLJLMER-BQBZGAKWSA-N MNXM15788 Ala-Phe C12H16N2O3 0 236.267 InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1 C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C([O-])=O chebi:73807 OMNVYXHOSHNURL-WPRPVWTQSA-N MNXM15790 Ala-Trp C14H17N3O3 0 275.3031 InChI=1S/C14H17N3O3/c1-8(15)13(18)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12,16H,6,15H2,1H3,(H,17,18)(H,19,20)/t8-,12-/m0/s1 C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O chebi:73808 WUGMRIBZSVSJNP-UFBFGSQYSA-N MNXM15791 Ala-Tyr C12H16N2O4 0 252.2664 InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1 C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C([O-])=O chebi:73395 ALZVPLKYDKJKQU-XVKPBYJWSA-N MNXM15792 Ala-Val C8H16N2O3 0 188.2242 InChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1 CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C([O-])=O chebi:73809 LIWMQSWFLXEGMA-WDSKDSINSA-N MNXM15793 alcaligin C16H28N4O8 0 404.4155 InChI=1S/C16H28N4O8/c21-11-6-8-20(28)16(26)4-2-14(24)18-10-12(22)5-7-19(27)15(25)3-1-13(23)17-9-11/h11-12,21-22,27-28H,1-10H2,(H,17,23)(H,18,24)/t11-,12-/m0/s1 O[C@H]1CCN(O)C(=O)CCC(=O)NC[C@@H](O)CCN(O)C(=O)CCC(=O)NC1 chebi:50434 OZZLZFXDNDCIOU-RYUDHWBXSA-N MNXM15794 Aldehydes-Or-Ketones NA seed:cpd22320 MNXM15795 aldehydo-L-allose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m1/s1 [H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO chebi:37746 GZCGUPFRVQAUEE-MOJAZDJTSA-N MNXM15797 Aliphatic-aldehydes-or-ketones NA seed:cpd22332 MNXM15801 Aliphatic-Omega-Amino-Aldehydes NA seed:cpd22330 MNXM15802 Alk-2-enal NA seed:cpd14503 MNXM15817 All-trans-Octaprenyl diphosphate (5 repeating units) C30H49O7P2 NA bigg:octdp_5 NA MNXM15828 alloxan C4HN2O4 -1 141.0623 InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)/p-1 O=C1NC(=O)C(=O)C(=O)[N-]1 chebi:76451 HIMXGTXNXJYFGB-UHFFFAOYSA-M MNXM15829 alloxanthine C5H4N4O2 0 152.1109 InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) O=c1[nH]c2[nH]ncc2c(=O)[nH]1 chebi:28315 HXNFUBHNUDHIGC-UHFFFAOYSA-N MNXM15834 aloenin C19H22O10 0 410.372 InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1 [H][C@]1(CO)O[C@@]([H])(Oc2cc(O)cc(C)c2-c2cc(OC)cc(=O)o2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd22998 KFJNVVJUICKJEQ-LQDZTQBFSA-N MNXM15835 Aloesin C19H21O9 -1 393.3652 InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/p-1/t12-,15-,16+,17-,19+/m1/s1 CC(=O)Cc1cc(=O)c2c(C)cc([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 chebi:2608 HKIKAXXIWJHWLY-ZIIYPAMZSA-M MNXM15850 alpha-aminobutyric acid C4H9NO2 0 103.1198 InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) CCC([NH3+])C([O-])=O chebi:35621 QWCKQJZIFLGMSD-UHFFFAOYSA-N MNXM15856 alpha-curcumene C15H22 0 202.3352 InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3 CC(CCC=C(C)C)c1ccc(C)cc1 chebi:62757 VMYXUZSZMNBRCN-UHFFFAOYSA-N MNXM15858 alpha-D-fucose C6H12O5 0 164.1565 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m1/s1 C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O chebi:42564 SHZGCJCMOBCMKK-PHYPRBDBSA-N MNXM15871 alpha-D-Galp-(1->6)-D-Galp C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12+/m1/s1 OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O chebi:59578 DLRVVLDZNNYCBX-BQYJSGCXSA-N MNXM15878 alpha-D-Glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,3-1-O- alkyl-2-O-acylglycerol C22H36O19R2 0 NA seed:cpd12639 MNXM15881 alpha-D-glucuronic acid C6H9O7 -1 193.132 InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6-/m0/s1 O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O chebi:42717 AEMOLEFTQBMNLQ-WAXACMCWSA-M MNXM15883 D-lyxopyranose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m1/s1 O[C@@H]1COC(O)[C@@H](O)[C@H]1O chebi:82838 SRBFZHDQGSBBOR-AGQMPKSLSA-N MNXM15890 alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc C64H108N2O51 0 1721.5251 InChI=1S/C64H108N2O51/c1-13(75)65-25-35(85)48(21(9-73)101-55(25)98)111-56-26(66-14(2)76)36(86)49(22(10-74)108-56)112-61-47(97)51(114-63-54(42(92)32(82)19(7-71)106-63)117-64-53(41(91)31(81)20(8-72)107-64)116-60-45(95)39(89)29(79)17(5-69)104-60)34(84)24(110-61)12-100-58-46(96)50(33(83)23(109-58)11-99-57-43(93)37(87)27(77)15(3-67)102-57)113-62-52(40(90)30(80)18(6-70)105-62)115-59-44(94)38(88)28(78)16(4-68)103-59/h15-64,67-74,77-98H,3-12H2,1-2H3,(H,65,75)(H,66,76)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55?,56+,57+,58+,59-,60-,61+,62-,63-,64-/m1/s1 CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O chebi:64052 CRZADIKAMHTAGW-YGRQLCRJSA-N MNXM15896 alpha-D-Manp-(1->2)-alpha-D-Manp C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1 OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O chebi:61609 HIWPGCMGAMJNRG-LBGGPIGOSA-N MNXM15897 alpha-D-Manp-(1->2)-D-Manp C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1 OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O chebi:59584 HIWPGCMGAMJNRG-VXSGSMIHSA-N MNXM15898 alpha-D-Manp-(1->6)-beta-D-Manp C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11-,12+/m1/s1 OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:71552 DLRVVLDZNNYCBX-CMQCSPFPSA-N MNXM15899 alpha-D-rhamnose C6H12O5 0 164.1565 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m1/s1 C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:63152 SHZGCJCMOBCMKK-PQMKYFCFSA-N MNXM15900 alpha-D-ribose 5-phosphate C5H9O8P -2 228.095 InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5+/m1/s1 O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:18189 KTVPXOYAKDPRHY-AIHAYLRMSA-L MNXM15909 (9Z,11E,13E)-octadeca-9,11,13-trienoic acid C18H29O2 -1 277.4222 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/p-1/b6-5+,8-7+,10-9- CCCC\C=C\C=C\C=C/CCCCCCCC([O-])=O chebi:10275 CUXYLFPMQMFGPL-WPOADVJFSA-M MNXM15915 Alpha-Glycosylated-Hydroxymethyl-DNAs NA seed:cpd22359 MNXM15920 2-oxooctanoate C8H13O3 -1 157.1876 InChI=1S/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)/p-1 CCCCCCC(=O)C([O-])=O metacyc:CPD-17975 GPPUPQFYDYLTIY-UHFFFAOYSA-M MNXM15930 alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-Glcp C18H32O15 0 488.4377 InChI=1S/C18H32O15/c1-4-7(21)9(23)13(27)17(29-4)33-15-10(24)8(22)5(2-19)31-18(15)32-14-6(3-20)30-16(28)12(26)11(14)25/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13-,14+,15+,16+,17-,18-/m0/s1 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O chebi:62948 SNFSYLYCDAVZGP-OHWKOEMOSA-N MNXM15931 alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp C32H55NO25 0 853.7708 InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-19(44)15(40)9(3-34)53-32(27)56-24-12(6-37)54-29(13(17(24)42)33-8(2)38)57-26-16(41)10(4-35)52-31(23(26)48)55-25-11(5-36)51-28(49)21(46)20(25)45/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18+,19-,20+,21+,22-,23+,24+,25+,26-,27+,28?,29-,30-,31-,32-/m0/s1 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O chebi:62471 FAHLTYBIBGVGRR-LZAWRHSASA-N MNXM15934 beta-Fabatriose C18H29O16 -1 501.4138 InChI=1S/C18H30O16/c1-3-5(20)7(22)11(26)17(30-3)34-14-8(23)6(21)4(2-19)31-18(14)33-13-10(25)9(24)12(15(27)28)32-16(13)29/h3-14,16-26,29H,2H2,1H3,(H,27,28)/p-1/t3-,4+,5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,16+,17-,18-/m0/s1 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)O[C@@H]([C@@H](O)[C@@H]2O)C([O-])=O)[C@H](O)[C@H](O)[C@H]1O chebi:29712 NDHWVPLSWYRBNC-HNQAFTETSA-M MNXM15936 Alpha-linolenoyl-groups NA seed:cpd22363 MNXM15939 alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc C70H118N2O56 0 1883.6657 InChI=1S/C70H118N2O56/c1-14(82)71-27-38(93)52(23(10-80)110-60(27)107)121-61-28(72-15(2)83)39(94)53(24(11-81)118-61)122-66-51(106)55(124-69-59(46(101)35(90)21(8-78)116-69)128-70-58(45(100)34(89)22(9-79)117-70)127-65-49(104)42(97)31(86)18(5-75)113-65)37(92)26(120-66)12-108-62-50(105)54(123-68-57(44(99)33(88)20(7-77)115-68)126-64-48(103)41(96)30(85)17(4-74)112-64)36(91)25(119-62)13-109-67-56(43(98)32(87)19(6-76)114-67)125-63-47(102)40(95)29(84)16(3-73)111-63/h16-70,73-81,84-107H,3-13H2,1-2H3,(H,71,82)(H,72,83)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60?,61+,62+,63-,64-,65-,66+,67+,68-,69-,70-/m1/s1 CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O chebi:59579 DINOPBPYOCMGGD-VEDJBHDQSA-N MNXM15943 alpha-meroacyl-3-mycolate-ppm C90H172O14P2 -2 1538 NA seed:cpd16904 MNXM15953 alpha-phenylglycine C8H9NO2 0 151.1626 InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11) [NH3+]C(C([O-])=O)c1ccccc1 chebi:55484 ZGUNAGUHMKGQNY-UHFFFAOYSA-N MNXM15961 alpha-thujene C10H16 0 136.234 InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3 CC(C)C12CC1C(C)=CC2 chebi:50031 KQAZVFVOEIRWHN-UHFFFAOYSA-N MNXM15963 Alpha-CEHC-glucuronide C22H29O10 -1 NA bigg:CE5853 NA MNXM15973 Alternans NA seed:cpd22367 MNXM15982 amino aldehyde chebi:22492 MNXM15988 aminoglycoside chebi:47779 MNXM15990 amphetamine C9H13N chebi:2679 MNXM15993 amygdalin C20H27NO11 0 457.4285 InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:27613 XUCIJNAGGSZNQT-SWRVSKMJSA-N MNXM15994 Amylin chebi:80342 MNXM16009 Amyloid fibril main peptide chains NA NA NA reactome:977144 NA MNXM16021 Amyloid fibril monomers NA NA NA reactome:977175 NA MNXM16027 amylopectin(n-1) NA seed:cpd16138 MNXM16028 amylopectin(n-2) NA seed:cpd16141 MNXM16029 amylopectin(n-m) NA seed:cpd16140 MNXM16031 amylose(n-2) NA seed:cpd16145 MNXM16032 amylose(n-m) NA seed:cpd16144 MNXM16038 an acyl-CoA(n-2) NA seed:cpd16128 MNXM16055 Phenyl beta-D-glucopyranoside C12H16O6 0 256.2518 InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1 OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:8083 NEZJDVYDSZTRFS-RMPHRYRLSA-N MNXM16057 an epoxide C2OR4 0 [*]C1([*])OC1([*])[*] chebi:32955 MNXM16071 androstane-3,17-diol C19H32O2 0 292.4562 InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13?,14-,15-,16-,17?,18-,19-/m0/s1 [H][C@@]12CCC(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CC(O)CC[C@]12C chebi:27727 CBMYJHIOYJEBSB-CAHXEBCQSA-N MNXM16082 Angiotensinogen chebi:2720 MNXM16085 ansamitocin P3 C32H43ClN2O9 0 635.145 InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10+/t19-,23+,24-,25+,28+,31+,32+/m1/s1 [H][C@@]12O[C@@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)C(C)C chebi:29515 OPQNCARIZFLNLF-JBHFWYGFSA-N MNXM16086 Anteiso-C17:1 CoA C38H62N7O17P3S -4 1013 NA seed:cpd15598 MNXM16087 Anteisobranched cardiolipin 0 NA seed:cpd16672 MNXM16088 Anteisobranched phosphatidylethanolamine C15H27N2O8PRS -1 NA seed:cpd16675 MNXM16089 Anteisobranched phosphatidylglycerol C57H108O17P2 -2 1126 NA seed:cpd16678 MNXM16090 Anteisobranched, D-alanine lipoteichoic acid C6H11O2 -1 115 NA seed:cpd16690 MNXM16091 Anteisobranched, glucose lipoteichoic acid C43H81NO8P -1 770 NA seed:cpd16684 MNXM16092 Anteisobranched, N-acetyl-D-glucosamine lipoteichoic acid C21H39N2O8PRS -1 NA seed:cpd16687 MNXM16093 Anteisobranched, unsubstituted lipoteichoic acid C81H156O17P2 -2 1462 NA seed:cpd16681 MNXM16098 anthocyanin chebi:38697 MNXM16099 1-O-beta-D-Glucopyranosyl anthranilate C13H17NO7 0 299.2766 InChI=1S/C13H17NO7/c14-7-4-2-1-3-6(7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2/t8-,9-,10+,11-,13+/m1/s1 [H][C@]1(CO)O[C@@]([H])(OC(=O)c2ccccc2N)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd23603 GTQKOJVFDJDUGN-HMUNZLOLSA-N MNXM16107 Apigeninidin C15H10O4 0 254.2375 InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8H,(H2-,16,17,18) Oc1ccc(cc1)-c1ccc2c([O-])cc(O)cc2[o+]1 chebi:2772 ZKMZBAABQFUXFE-UHFFFAOYSA-N MNXM16117 Apo-AsbD-Proteins NA seed:cpd22379 MNXM16120 apo-malonate-decarboxylases NA seed:cpd28376 MNXM16121 Apo-Propionyl-CoA-CO2-ligases NA seed:cpd22381 MNXM16122 apo-Transcarboxylases NA seed:cpd28375 MNXM16125 apolipoprotein chebi:39015 MNXM16132 arabinogalactan chebi:27569 MNXM16141 Aralkylamines NA seed:cpd22389 MNXM16142 arbitin-6-phoshate NA seed:cpd16147 MNXM16144 Archaeal-Flagellins NA seed:cpd22390 MNXM16145 Archaeal-Preflagellins NA seed:cpd22391 MNXM16146 archaetidylethanolamine C45H78NO6P 0 760.0777 InChI=1S/C45H78NO6P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-32-49-35-45(36-52-53(47,48)51-34-31-46)50-33-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h17-18,21-22,25-26,29-30,45H,11-16,19-20,23-24,27-28,31-36,46H2,1-10H3,(H,47,48)/b39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-/m0/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OCC[NH3+])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C chebi:134176 DSANZEHUTZKIEB-JOSSBAKDSA-N MNXM16147 AI C49H82O11P -1 878.1431 InChI=1S/C49H83O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43-54H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H,55,56)/p-1/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-,44-,45-,46+,47+,48+,49-/m0/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])COC[C@@]([H])(COP([O-])(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O)OC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)=C(\C)CCC=C(C)C seed:cpd23145 NENJIGZIVSXAMB-IAPFVRBOSA-M MNXM16149 Arginyl-Proline C11H22N5O3 1 272.3235 InChI=1S/C11H21N5O3/c12-7(3-1-5-15-11(13)14)9(17)16-6-2-4-8(16)10(18)19/h7-8H,1-6,12H2,(H,18,19)(H4,13,14,15)/p+1 NC(=[NH2+])NCCCC([NH3+])C(=O)N1CCCC1C([O-])=O hmdb:HMDB28717 LQJAALCCPOTJGB-UHFFFAOYSA-O MNXM16153 aristolochic acid C17H10NO7 -1 340.2643 InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)/p-1 COc1cccc2c1cc([N+]([O-])=O)c1c(cc3OCOc3c21)C([O-])=O chebi:2825 BBFQZRXNYIEMAW-UHFFFAOYSA-M MNXM16156 aromatic amine chebi:33860 MNXM16157 Aromatic-amino-acid-esters NA seed:cpd22397 MNXM16164 ARS NA NA NA reactome:1614312 NA MNXM16167 arsonoacetic acid C2H3AsO5 -2 181.9649 InChI=1S/C2H5AsO5/c4-2(5)1-3(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-2 O[As]([O-])(=O)CC([O-])=O chebi:28506 SIYRQHPXBLWQRE-UHFFFAOYSA-L MNXM16168 Qing Hau Sau C15H22O5 0 282.3322 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15-/m1/s1 [H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@]4(C)OO[C@@]13[C@]([H])(OC(=O)[C@@H]2C)O4 kegg:C09538 BLUAFEHZUWYNDE-DKGJTOOQSA-N MNXM16169 aryl sulfate chebi:37919 MNXM16175 Asparaginyl-Leucine C10H19N3O4 0 245.2756 InChI=1S/C10H19N3O4/c1-5(2)3-7(10(16)17)13-9(15)6(11)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17) CC(C)CC(NC(=O)C([NH3+])CC(N)=O)C([O-])=O hmdb:HMDB28735 HXWUJJADFMXNKA-UHFFFAOYSA-N MNXM16182 ASPARTYL-ASX-TRNAS NA seed:cpd22287 MNXM16184 trans-astringin C20H22O9 0 406.3833 InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:2899 PERPNFLGJXUDDW-CUYWLFDKSA-N MNXM16195 avermectin chebi:50344 MNXM16202 azithromycin C38H74N2O12 2 750.9993 InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/p+2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O chebi:2955 MQTOSJVFKKJCRP-BICOPXKESA-P MNXM16212 corynebactin C39H42N6O18 0 882.7802 InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/t16-,17-,18-,28+,29+,30+/m1/s1 C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc(O)c1O chebi:31432 RCQTVEFBFUNTGM-BDVHUIKKSA-N MNXM16217 bacteriochlorophyll a C55H73MgN4O6 -1 910.497 InChI=1S/C55H74N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-2;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+;/m1./s1 CC[C@@H]1[C@@H](C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C(C)=O)c1=C2 chebi:61720 QOSUYSWYVJFCJO-VMLNTYRVSA-M MNXM16218 Bacterio-chlorophyll c C44H48MgN4O4R4 0 [H][C@]1(CCC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](C)C2=N\C\1=C1\CC(=O)c3c([*])c4\C=C5/N=C(/C=c6/c(C(C)O)c(C)\c(=C\2/[*])n6[Mg]n4c13)C([*])C5[*] chebi:2976 MNXM16227 aloin C21H22O9 0 418.394 InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14?,17-,19+,20-,21+/m1/s1 [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12 chebi:73222 AFHJQYHRLPMKHU-CGISPIQUSA-N MNXM16228 base with lesion NA seed:cpd26021 MNXM16230 BCCP-monomers NA seed:cpd22422 MNXM16234 benzenesulfonic acid C6H5O3S -1 157.168 InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/p-1 [O-]S(=O)(=O)c1ccccc1 chebi:64455 SRSXLGNVWSONIS-UHFFFAOYSA-M MNXM16236 benzilic acid C14H11O3 -1 227.2359 InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)/p-1 OC(C([O-])=O)(c1ccccc1)c1ccccc1 chebi:39414 UKXSKSHDVLQNKG-UHFFFAOYSA-M MNXM16237 benzenecarboxylic acid beta-D-glucose ester C13H16O7 0 284.2619 InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1 [H][C@]1(CO)O[C@@]([H])(OC(=O)c2ccccc2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd23502 LVFCLUMIBMHAFL-HMUNZLOLSA-N MNXM16238 benzosemiquinones chebi:22730 MNXM16243 benzyl (2R,3S)-3-hydroxy-2-methylbutanoate C12H16O3 0 208.2536 InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10+/m1/s1 C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1 chebi:16239 VDARBCCMTDKLBW-ZJUUUORDSA-N MNXM16247 Benzyl viologen C24H22N2 2 338.4438 InChI=1S/C24H22N2/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22/h1-18H,19-20H2/q+2 C(c1ccccc1)[n+]1ccc(cc1)-c1cc[n+](Cc2ccccc2)cc1 chebi:3056 LUAZZOXZPVVGSO-UHFFFAOYSA-N MNXM16249 benzyladenine-7-N-glucoside C18H21N5O5 0 387.3898 InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-17-12(23)16(20-8-21-17)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18+/m1/s1 [H][C@]1(CO)O[C@]([H])(n2cnc3ncnc(NCc4ccccc4)c23)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd24518 MFMRRPHRZQYKIJ-YYZLIPTLSA-N MNXM16250 N-benzyl-9-(alpha-D-glucosyl)adenine C18H21N5O5 0 387.3898 InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-12-16(20-8-21-17(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18+/m1/s1 OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12 chebi:72604 KRUUBWXADMDQSI-YYZLIPTLSA-N MNXM16252 benzylmalonate C9H6O4 -2 178.1426 InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)/p-2 [O-]C(=O)C(C([O-])=O)c1ccccc1 seed:cpd24382 WWYDYZMNFQIYPT-UHFFFAOYSA-L MNXM16265 beta-Adrenergic receptor C4H6N2O3R2 0 NA seed:cpd11817 MNXM16266 Beta-adrenergic-receptors-P NA seed:cpd22460 MNXM16267 beta-alanine betaine C6H13NO2 0 131.1729 InChI=1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3 C[N+](C)(C)CCC([O-])=O chebi:28825 ACZVSMNFVFBOTM-UHFFFAOYSA-N MNXM16276 (+)-beta-cadinene C15H24 0 204.3511 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1 [H][C@@]12CC(C)=CC[C@@]1([H])C(C)=CC[C@H]2C(C)C metacyc:CPD-8789 USDOQCCMRDNVAH-KKUMJFAQSA-N MNXM16277 Benexate hydrochloride betadex (JAN) C65H98ClN3O39 0 1580.923 InChI=1S/C42H70O35.C23H27N3O4.ClH/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51;24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17;/h8-63H,1-7H2;1-9,16,18H,10-15H2,(H4,24,25,26);1H/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-;16-,18?;/m1../s1 Cl.NC(=N)NC[C@H]1CCC(CC1)C(=O)Oc1ccccc1C(=O)OCc1ccccc1.OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O kegg:D02452 GXDHQWGMXDZDKO-GYYLGUNVSA-N MNXM16289 beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp C26H45NO21 0 707.6296 InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23-,24+,25+,26+/m1/s1 CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chebi:53481 AXQLFFDZXPOFPO-UNTPKZLMSA-N MNXM16292 beta-D-galactose 6-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m1/s1 O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O chebi:41076 NBSCHQHZLSJFNQ-FPRJBGLDSA-L MNXM16302 beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide C42H75N8O22 1 1044.0848 InChI=1S/C42H74N8O22/c1-6-45-27-34(67-18(4)37(62)46-16(2)36(61)50-20(35(44)60)10-11-25(55)49-21(9-7-8-12-43)38(63)47-17(3)39(64)65)33(24(15-53)68-40(27)66)72-41-26(48-19(5)54)29(57)32(23(14-52)70-41)71-42-31(59)30(58)28(56)22(13-51)69-42/h16-18,20-24,26-34,40-42,45,51-53,56-59,66H,6-15,43H2,1-5H3,(H2,44,60)(H,46,62)(H,47,63)(H,48,54)(H,49,55)(H,50,61)(H,64,65)/p+1/t16-,17+,18?,20+,21-,22+,23+,24+,26+,27+,28-,29+,30-,31+,32+,33+,34+,40?,41-,42-/m0/s1 CC[NH2+][C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C([O-])=O)C(N)=O chebi:10393 UVSCRUWDVRYDQM-JZRPQBGFSA-O MNXM16303 beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-D-Glcp C31H51N2O24 -1 835.7362 InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-25(15)17(42)11(41)4-34)57-26-22(47)29(54-23-13(6-36)51-27(48)21(46)20(23)45)53-14(7-37)24(26)55-28-16(33-9(2)39)19(44)18(43)12(5-35)52-28/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/p-1/t10-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24-,25+,26+,27?,28-,29-,31-/m0/s1 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:62676 CWLQYBRROKYXCE-CDNHMMDUSA-M MNXM16304 Beta-D-glucan-w-C-3-substitution NA seed:cpd22452 MNXM16307 beta-D-glucoside chebi:22798 MNXM16324 4-O-beta-D-mannopyranosyl-D-glucopyranose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10-,11?,12+/m1/s1 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O chebi:64351 GUBGYTABKSRVRQ-OKIQBEFVSA-N MNXM16333 Beta-Glycosylated-Hydroxymethylated-DNAs NA seed:cpd22455 MNXM16334 beta-L-arabinopyranose C5H10O5 0 150.1299 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1 O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O chebi:40886 SRBFZHDQGSBBOR-KLVWXMOXSA-N MNXM16339 beta-Rhodomycin C28H34NO10 1 544.5697 InChI=1S/C28H33NO10/c1-5-28(37)10-15(39-16-9-13(29(3)4)22(31)11(2)38-16)18-21(27(28)36)26(35)19-20(25(18)34)24(33)17-12(23(19)32)7-6-8-14(17)30/h6-8,11,13,15-16,22,27,30-31,34-37H,5,9-10H2,1-4H3/p+1/t11-,13-,15-,16-,22+,27+,28+/m0/s1 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1O chebi:81879 HINUXGZHCXYZMB-DJNFHWKQSA-O MNXM16347 betanidin quinone C18H12N2O8 -2 384.2976 InChI=1S/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/p-2/t11-,13-/m0/s1 [O-]C(=O)[C@@H]1CC2=CC(=O)C(=O)C=C2N1C=CC1=CC(=[NH+][C@@H](C1)C([O-])=O)C([O-])=O chebi:133394 WAVPHGICHZOYMQ-AAEUAGOBSA-L MNXM16350 Big endothelin chebi:80239 MNXM16354 AcCySR C15H18N3O5S -1 352.386 InChI=1S/C15H19N3O5S/c1-7-9(3)17-12(8(2)14(21)18(17)13(7)20)6-24-5-11(15(22)23)16-10(4)19/h11H,5-6H2,1-4H3,(H,16,19)(H,22,23)/p-1/t11-/m0/s1 [H][C@@](CSCc1c(C)c(=O)n2n1c(C)c(C)c2=O)([NH+]=C(C)[O-])C([O-])=O seed:cpd26578 OCWISULNZLQXBL-NSHDSACASA-M MNXM16361 bisphenol F C13H12O2 0 200.2332 InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2 Oc1ccc(Cc2ccc(O)cc2)cc1 chebi:34575 PXKLMJQFEQBVLD-UHFFFAOYSA-N MNXM16363 bis-4-nitrophenyl phosphate C12H8N2O8P -1 339.1748 InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)/p-1 [O-][N+](=O)c1ccc(OP([O-])(=O)Oc2ccc(cc2)[N+]([O-])=O)cc1 chebi:3122 MHSVUSZEHNVFKW-UHFFFAOYSA-M MNXM16365 Bis-noryangonin C13H10O4 0 230.2161 InChI=1S/C13H10O4/c14-10-4-1-9(2-5-10)3-6-12-7-11(15)8-13(16)17-12/h1-8,14-15H/b6-3+ Oc1ccc(\C=C\c2cc(O)cc(=O)o2)cc1 chebi:29547 ORVQWHLMVLOZPX-ZZXKWVIFSA-N MNXM16367 Bisdehydrolycopene/ Tetradehydrolycopene C40H52 0 532.8409 InChI=1S/C40H52/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-32H,1-10H3/b12-11+,23-13+,24-14+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ CC(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C lipidmaps:LMPR01070127 VKICVXOZINUTEB-YLKQRWOGSA-N MNXM16369 GS3G C20H33N6O12S3 -1 645.705 InChI=1S/C20H34N6O12S3/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12,17,23,33H,1-8,21-22H2,(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-1 [NH3+]C(CCC([O-])=[NH+]C(CSSSCC([NH+]=C([O-])CCC([NH3+])C([O-])=O)C([O-])=[NH+]CC([O-])=O)C(O)[NH2+]CC([O-])=O)C([O-])=O seed:cpd23082 IMZRQZICOZIGNP-UHFFFAOYSA-M MNXM16370 bisucaberin C18H32N4O6 0 400.4699 InChI=1S/C18H32N4O6/c23-15-7-10-18(26)22(28)14-6-2-4-12-20-16(24)8-9-17(25)21(27)13-5-1-3-11-19-15/h27-28H,1-14H2,(H,19,23)(H,20,24) ON1CCCCC[NH+]=C([O-])CCC(=O)N(O)CCCCC[NH+]=C([O-])CCC1=O seed:cpd23169 GTADQMQBQBOJIO-UHFFFAOYSA-N MNXM16371 bixin dimethyl ester C26H32O4 0 408.5299 InChI=1S/C26H32O4/c1-21(13-9-15-23(3)17-19-25(27)29-5)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)30-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15+,24-16+ [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C(=O)OC)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C(=O)OC seed:cpd24997 UNTSJRBZLAUZBX-VBBCTIIMSA-N MNXM16384 17beta-hydroxyandrosta-1,4-dien-3-one C19H26O2 0 286.4085 InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C chebi:34584 RSIHSRDYCUFFLA-DYKIIFRCSA-N MNXM16389 borate BH3O3 0 61.833 InChI=1S/BH3O3/c2-1(3)4/h2-4H OB(O)O chebi:22908 KGBXLFKZBHKPEV-UHFFFAOYSA-N MNXM16397 Branched-chain-2-keto-acid-deH-P NA seed:cpd22471 MNXM16398 Branched-chain-2-keto-acid-deHase NA seed:cpd22472 MNXM16399 Brassinolide-Sulfates NA seed:cpd22473 MNXM16401 brimonidine C11H11BrN5 1 293.142 InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)/p+1 Brc1c(NC2=[NH+]CCN2)ccc2nccnc12 chebi:3175 XYLJNLCSTIOKRM-UHFFFAOYSA-O MNXM16407 butane-1,4-diol C4H10O2 0 90.121 InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 OCCCCO chebi:41189 WERYXYBDKMZEQL-UHFFFAOYSA-N MNXM16408 butanoylsulfenate C4H10OS 0 106.187 InChI=1S/C4H10OS/c1-2-3-4-6-5/h5H,2-4H2,1H3 CCCCSO metacyc:CPD-17442 YAUVYHWOZLWWGU-UHFFFAOYSA-N MNXM16409 butein 4'-beta-D-glucoside C21H21O10 -1 433.386 InChI=1S/C21H22O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-11-3-4-12(15(25)8-11)13(23)5-1-10-2-6-14(24)16(26)7-10/h1-8,17-22,24-29H,9H2/p-1/b5-1+/t17-,18-,19+,20-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2ccc(C(=O)\C=C\c3ccc(O)c(O)c3)c([O-])c2)[C@H](O)[C@@H](O)[C@@H]1O metacyc:CPD-7390 QMVODIKHHIRSGI-RWGOFXMDSA-M MNXM16411 butirosin A C21H45N5O12 4 559.6061 InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+4/t6-,7+,8-,9+,10+,11+,12-,13+,14-,15+,16+,17+,18+,20+,21-/m0/s1 [NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O chebi:65112 XEQLFNPSYWZPOW-SVRMBHBBSA-R MNXM16412 butyl acetate C6H12O2 0 116.1583 InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 CCCCOC(C)=O chebi:31328 DKPFZGUDAPQIHT-UHFFFAOYSA-N MNXM16413 Butyro-betaine C8H18NO 1 144.2341 InChI=1S/C8H18NO/c1-5-6-8(10)7-9(2,3)4/h5-7H2,1-4H3/q+1 CCCC(=O)C[N+](C)(C)C chebi:3246 NFIMAPQYTHEQEY-UHFFFAOYSA-N MNXM16414 butyronitrile C4H7N 0 69.1051 InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 CCCC#N chebi:51937 KVNRLNFWIYMESJ-UHFFFAOYSA-N MNXM16416 butyrylcholine C9H20NO2 1 174 InChI=1S/C9H20NO2/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1/CRV:10+1 NA seed:cpd26280 NA MNXM16417 butyrylthiocholine C9H20NOS 1 190.326 InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1 CCCC(=O)SCC[N+](C)(C)C chebi:41055 AWBGQVBMGBZGLS-UHFFFAOYSA-N MNXM16427 C-terminal-32-aminoacid-Peptides NA seed:cpd22477 MNXM16428 C-terminal-propeptides-of-procollagen NA seed:cpd22478 MNXM16430 C1'-C9-Glycosylated UWM6 C25H28O9 0 472.4844 InChI=1S/C25H28O9/c1-10-21(29)14(26)6-17(34-10)12-4-3-11-5-13-19(23(31)18(11)22(12)30)15(27)8-25(33)9-24(2,32)7-16(28)20(13)25/h3-5,10,14,17,20-21,26,29-33H,6-9H2,1-2H3/t10-,14-,17-,20?,21-,24+,25+/m1/s1 [H][C@@]1(C[C@@H](O)[C@H](O)[C@@H](C)O1)c1ccc2cc3C4C(=O)C[C@](C)(O)C[C@@]4(O)CC(=O)c3c(O)c2c1O chebi:81888 BITLBWAPSKBLOM-UWPRAYNDSA-N MNXM16445 C30 botryococcene C30H50 0 410.718 InChI=1S/C30H50/c1-10-30(9,23-14-21-28(7)18-12-16-26(4)5)24-22-29(8)20-13-19-27(6)17-11-15-25(2)3/h10,15-16,19,21-22,24,29H,1,11-14,17-18,20,23H2,2-9H3/b24-22+,27-19+,28-21+/t29-,30-/m1/s1 C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\[C@@](C)(CC\C=C(/C)CCC=C(C)C)C=C chebi:70786 LRCNPQXZCZKGDI-OFGMELEWSA-N MNXM16448 C3b-Proteins NA seed:cpd22486 MNXM16449 C3c-Proteins NA seed:cpd22487 MNXM16450 C3d-Proteins NA seed:cpd22488 MNXM16451 C4c-Proteins NA seed:cpd22493 MNXM16453 C4d-Proteins NA seed:cpd22494 MNXM16489 Cadalene C15H18 0 198.3034 InChI=1S/C15H18/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-10H,1-4H3 CC(C)c1ccc(C)c2ccc(C)cc12 chebi:89476 VMOJIHDTVZTGDO-UHFFFAOYSA-N MNXM16494 caffeic acid serotonin amide C19H18N2O4 0 338.3572 InChI=1S/C19H18N2O4/c22-14-3-4-16-15(10-14)13(11-21-16)7-8-20-19(25)6-2-12-1-5-17(23)18(24)9-12/h1-6,9-11,21-24H,7-8H2,(H,20,25)/b6-2+ [H]\C(=C(\[H])c1ccc(O)c(O)c1)C([O-])=[NH+]CCc1c[nH]c2ccc(O)cc12 seed:cpd25495 YXKFALZVRFVXFA-QHHAFSJGSA-N MNXM16501 Caldesmon NA seed:cpd11745 MNXM16502 (8E,10E,12Z)-octadecatrienoic acid C18H29O2 -1 277.4222 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/p-1/b7-6-,9-8+,11-10+ CCCCC\C=C/C=C/C=C/CCCCCCC([O-])=O chebi:86148 DQGMPXYVZZCNDQ-KBPWROHVSA-M MNXM16503 Calligonine C12H15N2 1 187.2604 InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/p+1/t8-/m1/s1 C[C@H]1[NH2+]CCc2c1[nH]c1ccccc21 chebi:3323 LPIJOZBIVDCQTE-MRVPVSSYSA-O MNXM16518 Cannabichromene C21H30O2 0 314.4617 InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3 CCCCCc1cc(O)c2C=CC(C)(CCC=C(C)C)Oc2c1 chebi:3357 UVOLYTDXHDXWJU-UHFFFAOYSA-N MNXM16520 capsiconiate C20H28O4 0 332.4339 InChI=1S/C20H28O4/c1-16(2)9-6-4-5-7-11-20(22)24-14-8-10-17-12-13-18(21)19(15-17)23-3/h6,8-10,12-13,15-16,21H,4-5,7,11,14H2,1-3H3/b9-6+,10-8+ [H]\C(CCCCC(=O)OC\C([H])=C(/[H])c1ccc(O)c(OC)c1)=C(\[H])C(C)C seed:cpd22649 ZEWSMOFWZCBFSU-OAMUUVBCSA-N MNXM16522 Capsular polysaccharide NA seed:cpd12892 MNXM16524 carbo-me-ur-34-tRNA NA seed:cpd28382 MNXM16525 C NA seed:cpd12856 MNXM16526 CARBON-MONOXIDE-DEHYDROGENASE-APO-FORM NA seed:cpd22508 MNXM16535 Clpn hs C9H16O9P2RCO2R2CO2RCO2R2CO2 NA bigg:clpn_hs MNXM16586 Castasterone-Sulfates NA seed:cpd26681 MNXM16588 a 1,2-benzoquinol C6H2O2R4 0 Oc1c(O)c([*])c([*])c([*])c1[*] chebi:33566 MNXM16590 Caviunin C19H17O8 -1 373.334 InChI=1S/C19H18O8/c1-23-12-7-14(25-3)13(24-2)5-9(12)10-8-27-15-6-11(20)19(26-4)18(22)16(15)17(10)21/h5-8,20,22H,1-4H3/p-1 COc1cc(OC)c(cc1OC)-c1coc2cc([O-])c(OC)c(O)c2c1=O lipidmaps:LMPK12050423 SHONUJDWRZAHCQ-UHFFFAOYSA-M MNXM16602 Cdc13 (Cyclin B) protein NA NA NA reactome:113624 NA MNXM16608 cdlp_BS C7172H13744O1700P200 -200 133208 NA seed:cpd11426 MNXM16610 CDP-2-3-4-Saturated-Diacylglycerols NA seed:cpd22516 MNXM16611 CDP-2-glycerol C12H19N3O13P2 -2 475.2402 InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(26-11)5-25-29(21,22)28-30(23,24)27-6(3-16)4-17/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-2/t7-,9-,10-,11-/m1/s1 [H][C@]1(COP([O-])(=O)OP([O-])(=O)OC(CO)CO)O[C@@]([H])(n2ccc(=N)[nH+]c2[O-])[C@]([H])(O)[C@]1([H])O seed:cpd23521 YPKWBIWRQWQACN-QCNRFFRDSA-L MNXM16613 cefalotin C16H15N2O6S2 -1 395.431 InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-1/t12-,15-/m1/s1 [H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C([O-])=O)=C(COC(C)=O)CS[C@]12[H] chebi:124991 XIURVHNZVLADCM-IUODEOHRSA-M MNXM16624 Cell wall of B. subtilis NA seed:cpd15664 MNXM16625 cellooligosaccharide chebi:62563 MNXM16630 celosianin I C39H38N2O21 -2 870.7209 InChI=1S/C39H40N2O21/c42-14-25-27(46)28(47)33(62-39-32(30(49)29(48)31(61-39)37(56)57)60-26(45)6-3-15-1-4-18(43)5-2-15)38(59-25)58-24-12-17-11-22(36(54)55)41(21(17)13-23(24)44)8-7-16-9-19(34(50)51)40-20(10-16)35(52)53/h1-9,12-13,20,22,25,27-33,38-39,42,46-49H,10-11,14H2,(H6,43,44,45,50,51,52,53,54,55,56,57)/p-2/t20-,22-,25+,27+,28-,29-,30-,31-,32+,33+,38+,39-/m0/s1 OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4\C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\c2ccc(O)cc2)C([O-])=O)[C@@H](O)[C@@H]1O metacyc:CPD-8675 VYAFZESLHLWKCS-QBXHKHJLSA-L MNXM16636 Dihydroceramide phosphate C19H37NO6PR -2 [H][C@@](O)(CCCCCCCCCCCCCCC)[C@]([H])(COP([O-])([O-])=O)NC([*])=O lipidmaps:LMSP020500A0 MNXM16641 N-methylhydrazine CH6N2 0 46.0717 InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3 CNN metacyc:CPD-17682 HDZGCSFEDULWCS-UHFFFAOYSA-N MNXM16642 a hydroperoxy polyunsaturated fatty acid CHO4R -1 OO[*]C([O-])=O chebi:134019 MNXM16644 chalcones chebi:23086 MNXM16646 N-formyl-L-methionylaminoacyl-tRNA chebi:16686 MNXM16648 Charged-ILE-tRNAs NA seed:cpd26697 MNXM16649 Charged-MET-tRNAs NA seed:cpd26700 MNXM16652 Charged-PYL-tRNAs NA seed:cpd26703 MNXM16655 Charged-TYR-tRNAs NA seed:cpd26708 MNXM16657 chavicol C9H10O 0 134.1751 InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2 Oc1ccc(CC=C)cc1 chebi:50158 RGIBXDHONMXTLI-UHFFFAOYSA-N MNXM16668 Chitosan-fragments NA seed:cpd26713 MNXM16678 cholest-dien-3-one C27H42O 0 382.6218 InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h13,15,17-19,22-25H,6-12,14,16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C seed:cpd23990 AARSTNLEOKIRTL-GYKMGIIDSA-N MNXM16695 chondroitin sulfate disaccharide C14H20NO18S2 -3 554.436 InChI=1S/C14H23NO18S2/c1-3(17)15-5-9(8(32-34(23,24)25)4(2-16)29-13(5)22)30-14-11(33-35(26,27)28)7(19)6(18)10(31-14)12(20)21/h4-11,13-14,16,18-19,22H,2H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)(H,26,27,28)/p-3/t4-,5-,6+,7+,8+,9-,10+,11-,13-,14-/m1/s1 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O metacyc:Chondroitin-sulfate-disaccharides KYXFEXHDCVKJRO-WUDOWALASA-K MNXM16698 Cr(6+) Cr 6 51.9928 InChI=1S/Cr/q+6 [Cr+6] chebi:33007 JOPOVCBBYLSVDA-UHFFFAOYSA-N MNXM16699 chrysophanol C15H10O4 0 254.2375 InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3 Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 chebi:3687 LQGUBLBATBMXHT-UHFFFAOYSA-N MNXM16702 O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol C19H34O16 0 518.4637 InChI=1S/C19H34O16/c1-31-16-11(26)10(25)12(27)17(15(16)30)35-19-14(29)9(24)7(22)5(34-19)3-32-18-13(28)8(23)6(21)4(2-20)33-18/h4-30H,2-3H2,1H3/t4-,5-,6+,7+,8+,9+,10-,11+,12+,13-,14-,15+,16-,17+,18+,19-/m1/s1 [H][C@]1(O)[C@@]([H])(O)[C@@]([H])(CO)O[C@]([H])(OC[C@@]2([H])O[C@]([H])(O[C@@]3([H])[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(OC)[C@]3([H])O)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)[C@]1([H])O seed:cpd25013 ATDWJHOSZLOQDJ-LMKXGGCJSA-N MNXM16704 cimetidine C10H16N6S 0 252.339 InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) CN\C(NCCSCc1nc[nH]c1C)=N\C#N chebi:3699 AQIXAKUUQRKLND-UHFFFAOYSA-N MNXM16705 cimetidine S-oxide C10H16N6OS 0 268.339 InChI=1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) CN\C(NCCS(=O)Cc1nc[nH]c1C)=N\C#N chebi:30731 HOJLJLYVNQFCRE-UHFFFAOYSA-N MNXM16708 cinnamic acid serotonin amide C19H18N2O2 0 306.3584 InChI=1S/C19H18N2O2/c22-16-7-8-18-17(12-16)15(13-21-18)10-11-20-19(23)9-6-14-4-2-1-3-5-14/h1-9,12-13,21-22H,10-11H2,(H,20,23)/b9-6+ [H]\C(=C(\[H])c1ccccc1)C([O-])=[NH+]CCc1c[nH]c2ccc(O)cc12 seed:cpd25498 FRAFXYQJEIADQB-RMKNXTFCSA-N MNXM16709 cinnamoyltyramine C17H17NO2 0 267.3224 InChI=1S/C17H17NO2/c19-16-9-6-15(7-10-16)12-13-18-17(20)11-8-14-4-2-1-3-5-14/h1-11,19H,12-13H2,(H,18,20)/b11-8+ [H]\C(=C(\[H])c1ccccc1)C([O-])=[NH+]CCc1ccc(O)cc1 seed:cpd25501 KGOYCHSKGXJDND-DHZHZOJOSA-N MNXM16716 cis-5-enoyl-CoA NA seed:cpd28385 MNXM16719 trans-Zeatin-7-beta-D-glucoside C16H23N5O6 0 381.3837 InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 C\C(CO)=C/CNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12 chebi:80494 HTDHRCLVWUEXIS-HNVSNYHQSA-N MNXM16723 Citramalate-lyases NA seed:cpd26731 MNXM16724 citronellol C10H20O 0 156.2652 InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3 CC(CCO)CCC=C(C)C chebi:50462 QMVPMAAFGQKVCJ-UHFFFAOYSA-N MNXM16725 clarithromycin C38H70NO13 1 748.9608 InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/p+1/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 [H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC chebi:3732 AGOYDEPGAOXOCK-KCBOHYOISA-O MNXM16740 Cleaved-Angiotensinogen NA seed:cpd26736 MNXM16741 Cleaved-DNA NA seed:cpd26737 MNXM16743 Cleaved-Helper-Comp-Proteinease NA seed:cpd26738 MNXM16744 cleaved-lipoprotein-signal-peptide NA seed:cpd28474 MNXM16745 Cleaved-Repressor-LexA NA seed:cpd26739 MNXM16747 Cleaved-Synthetic-Tetradeca-Renins NA seed:cpd26740 MNXM16749 Cleaved-type-1-transmembrane-domains NA seed:cpd26742 MNXM16750 Cleaved-Type-IV-Prepillins NA seed:cpd26741 MNXM16751 2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine C10H11ClFN5O3 0 303.677 InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1 [H][C@]1(CO)O[C@@]([H])(n2cnc3c(N)nc(Cl)nc23)[C@@]([H])(F)[C@]1([H])O chebi:47311 WDDPHFBMKLOVOX-AYQXTPAHSA-N MNXM16753 CMP-beta-3-deoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate C18H26N3O16P -2 571.3844 InChI=1S/C18H28N3O16P/c19-9-1-2-21(17(31)20-9)15-13(28)12(27)8(35-15)5-34-38(32,33)37-18(16(29)30)3-6(23)10(25)14(36-18)11(26)7(24)4-22/h1-2,6-8,10-15,22-28H,3-5H2,(H,29,30)(H,32,33)(H2,19,20,31)/p-2/t6-,7+,8+,10+,11+,12+,13+,14+,15+,18+/m0/s1 [H][C@]1(O[C@](C[C@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:90989 SFLGTPJBQWRIMH-ZBOJUINDSA-L MNXM16758 CMP-N,N-diacetyllegionaminate C22H32N5O15P -2 637.4888 InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-2/t8-,11+,12-,14-,15-,16-,17-,18+,19-,22-/m1/s1 [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](NC(C)=O)[C@@H](C)O chebi:68670 XTZJKGIMUFZFBV-QBAABWDMSA-L MNXM16766 Co2-MtbC-Proteins NA seed:cpd26743 MNXM16767 Co2-MtmC-Proteins NA seed:cpd26744 MNXM16768 Co2-MttC-Proteins NA seed:cpd26745 MNXM16770 CoA-[4'-phosphopantetheine] C32H51N9O23P4S -6 1085.757 InChI=1S/C32H57N9O23P4S/c1-31(2,15-60-65(49,50)51)25(45)28(47)36-7-5-20(42)34-9-11-69-12-10-35-21(43)6-8-37-29(48)26(46)32(3,4)16-61-68(57,58)64-67(55,56)59-14-19-24(63-66(52,53)54)23(44)30(62-19)41-17-38-22-18(41)13-39-40-27(22)33/h13,17,19,23-26,30,44-46H,5-12,14-16H2,1-4H3,(H2,33,40)(H,34,42)(H,35,43)(H,36,47)(H,37,48)(H,55,56)(H,57,58)(H2,49,50,51)(H2,52,53,54)/p-6/t19-,23-,24-,25?,26+,30-/m1/s1 CC(C)(COP([O-])([O-])=O)C(O)C([O-])=[NH+]CCC([O-])=[NH+]CCSCC[NH+]=C([O-])CC[NH+]=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)nncc12 hmdb:HMDB59598 FBUGMEGDQPFDBY-GSDNALRBSA-H MNXM16771 Coagulin NA seed:cpd26746 MNXM16772 coagulogen NA seed:cpd28476 MNXM16810 Cocaethylene C18H24NO4 1 318.3869 InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/p+1/t13-,14+,15-,16+/m0/s1 [H][C@@]12CC[C@@]([H])([NH+]1C)[C@@]([H])(C(=O)OCC)[C@]([H])(C2)OC(=O)c1ccccc1 seed:cpd24339 NMPOSNRHZIWLLL-XUWVNRHRSA-O MNXM16813 cohumulone C20H26O5 -2 346.4185 InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3/p-2/t20-/m1/s1 CC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C([O-])[C@](O)(CC=C(C)C)C1=O seed:cpd24712 DRSITEVYZGOOQG-HXUWFJFHSA-L MNXM16815 Collagenase NA seed:cpd11754 MNXM16816 Complement component C2a NA seed:cpd12328 MNXM16817 Complement component C2b NA seed:cpd12329 MNXM16819 Complement component C4a NA seed:cpd12330 MNXM16824 Complement component iC3b NA seed:cpd12350 MNXM16826 complement-factor-Ba NA seed:cpd28478 MNXM16827 complement-factor-bb NA seed:cpd28479 MNXM16830 coniferaldehyde glucoside C16H20O8 0 340.3252 InChI=1S/C16H20O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-7,12-16,18-21H,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 [H]\C(C=O)=C(\[H])c1ccc(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)c(OC)c1 seed:cpd25048 PJFKUPRDDXTASO-FAOXUISGSA-N MNXM16832 a coniferyl ester C11H11O4R 0 COc1cc(\C=C\COC([*])=O)ccc1O chebi:64292 MNXM16840 Core5 C16H27N2O10X 0 NA bigg:core5 MNXM16841 Core7 C16H27N2O10X 0 NA bigg:core7 MNXM16842 Core8 C14H24NO10X 0 NA bigg:core8 MNXM16844 cornusiin E C82H54O51 -4 1855.2778 InChI=1S/C82H58O51/c83-29-1-19(2-30(84)51(29)98)71(111)128-67-66-46(124-81(132-75(115)22-7-35(89)54(101)36(90)8-22)69(67)130-73(113)21-5-33(87)53(100)34(88)6-21)18-122-78(118)26-14-41(95)58(105)61(108)48(26)50-28(80(120)127-66)16-43(97)64(63(50)110)123-44-12-24(11-39(93)56(44)103)74(114)131-70-68(129-72(112)20-3-31(85)52(99)32(86)4-20)65-45(125-82(70)133-76(116)23-9-37(91)55(102)38(92)10-23)17-121-77(117)25-13-40(94)57(104)60(107)47(25)49-27(79(119)126-65)15-42(96)59(106)62(49)109/h1-16,45-46,65-70,81-110H,17-18H2/p-4/t45-,46-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 [H][C@@]12COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@]1([H])[C@]([H])(OC(=O)c1cc(O)c([O-])c(O)c1)[C@@]([H])(OC(=O)c1cc(O)c([O-])c(Oc3c([O-])cc4c(c3[O-])-c3c(O)c(O)c(O)cc3C(=O)OC[C@@]3([H])O[C@@]([H])(OC(=O)c5cc(O)c(O)c(O)c5)[C@]([H])(OC(=O)c5cc(O)c(O)c(O)c5)[C@@]([H])(OC(=O)c5cc(O)c(O)c(O)c5)[C@]3([H])OC4=O)c1)[C@]([H])(OC(=O)c1cc(O)c(O)c(O)c1)O2 seed:cpd25506 LXPDKGXZXITTJG-LATFJNLWSA-J MNXM16846 corresponding carbamoyl amino acid C9H9N2O3 -1 193.1799 InChI=1S/C9H10N2O3/c10-9(14)11-7(8(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13)(H3,10,11,14)/p-1 [O-]C(=[NH2+])NC(C([O-])=O)c1ccccc1 seed:cpd25334 GIOUOHDKHHZWIQ-UHFFFAOYSA-M MNXM16850 cortalcerone C6H8O5 0 160.1247 InChI=1S/C6H8O5/c7-4-2-1-3-11-6(4,10)5(8)9/h1-2,5,8-10H,3H2 OC(O)C1(O)OCC=CC1=O metacyc:CPD-17902 CCBGJZIXYONESN-UHFFFAOYSA-N MNXM16854 cotinine methonium ion C11H15N2O 1 191.2491 InChI=1S/C11H15N2O/c1-12-7-3-4-9(8-12)10-5-6-11(14)13(10)2/h3-4,7-8,10H,5-6H2,1-2H3/q+1/t10-/m0/s1 [H][C@]1(CCC(=O)N1C)c1ccc[n+](C)c1 metacyc:CPD-3184 VHRXFWHPQMABEK-JTQLQIEISA-N MNXM16855 cotinine N-oxide C10H12N2O2 0 192.2145 InChI=1S/C10H12N2O2/c1-11-9(4-5-10(11)13)8-3-2-6-12(14)7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 [H][C@]1(CCC(=O)N1C)c1ccc[n+]([O-])c1 chebi:89087 CIPULDKLIIVIER-VIFPVBQESA-N MNXM16856 cotinine-glucuronide C16H20N2O7 0 352 InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/t9-,11?,12?,13?,14?,15?/m0/s1/CRV:18+1,24-1 NA seed:cpd24388 NA MNXM16857 coumarin 120 C10H9NO2 0 175.184 InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 Cc1cc(=O)oc2cc(N)ccc12 chebi:51771 GLNDAGDHSLMOKX-UHFFFAOYSA-N MNXM16859 TGDG C23H36O20R2 0 NA seed:cpd12812 MNXM16860 alpha-2,8-linked polymer of sialic acid 0 262.19352 chebi:48428 MNXM16861 Polysialic acid acetylated at O-7 OR(C11H14NO8R3)n chebi:8323 MNXM16865 CPD-11244 NA seed:cpd22911 MNXM16866 an 11-hydroxyjasmonate sulfate C12H16O7S -2 304.317 InChI=1S/C12H18O7S/c1-8(19-20(16,17)18)3-2-4-10-9(7-12(14)15)5-6-11(10)13/h2-3,8-10H,4-7H2,1H3,(H,14,15)(H,16,17,18)/p-2/b3-2- CC(OS([O-])(=O)=O)\C=C/CC1C(CC([O-])=O)CCC1=O metacyc:CPD-11256 XOANNBHPTKIFSM-IHWYPQMZSA-L MNXM16867 Gla protein C7H6N2O6R2 -2 [O-]C(=O)C(C[C@H](NC([*])=O)C(=O)N[*])C([O-])=O chebi:5366 MNXM16870 CPD-12107 NA seed:cpd23242 MNXM16871 CPD-12109 NA seed:cpd23243 MNXM16874 CPD-12980 NA seed:cpd23672 MNXM16878 CPD-12985 NA seed:cpd23677 MNXM16879 CPD-12991 NA seed:cpd23681 MNXM16880 CPD-13005 NA seed:cpd23691 MNXM16881 CPD-13838 NA seed:cpd24058 MNXM16882 CPD-13840 NA seed:cpd24059 MNXM16883 CPD-13941 C46H78N2O36 0 1235.1033 InChI=1S/C46H78N2O36/c1-10(54)47-19-26(61)36(15(6-52)74-40(19)71)82-46-35(70)39(84-45-34(69)38(24(59)14(5-51)77-45)83-44-33(68)29(64)22(57)13(4-50)76-44)25(60)18(80-46)9-73-42-31(66)30(65)23(58)17(79-42)8-72-41-20(48-11(2)55)27(62)37(16(7-53)78-41)81-43-32(67)28(63)21(56)12(3-49)75-43/h12-46,49-53,56-71H,3-9H2,1-2H3,(H,47,54)(H,48,55)/t12-,13-,14-,15-,16-,17-,18-,19?,20-,21-,22-,23-,24-,25?,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37?,38+,39+,40+,41+,42+,43+,44-,45-,46+/m1/s1 [H][C@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO[C@@]3([H])O[C@]([H])(CO[C@@]4([H])O[C@]([H])(CO)C([H])(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@]([H])(O)[C@@]4([H])[NH+]=C(C)[O-])[C@@]([H])(O)[C@]([H])(O)[C@]3([H])O)C([H])(O)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]4([H])O)[C@]3([H])O)[C@]2([H])O)[C@]([H])(O)C1([H])[NH+]=C(C)[O-] seed:cpd24100 XCINGYKKJJFVEG-MKGYADJLSA-N MNXM16894 CPD-6242 NA seed:cpd24627 MNXM16895 CPD-7263 NA seed:cpd24762 MNXM16896 CPD-7265 NA seed:cpd24763 MNXM16897 CPD-8190 NA seed:cpd25084 MNXM16898 CPD-8536 NA seed:cpd25339 MNXM16900 alpha-D-Glucosyl-protein C6H11O6R 0 NA seed:cpd00839 MNXM16902 L-Fucono-1,5-lactone C6H10O5 0 162.1406 InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3+,4+,5-/m0/s1 C[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@@H]1O chebi:81457 ZVAHHEYPLKVJSO-RSJOWCBRSA-N MNXM16905 a 4-hydroxyacid C4H4O3R3 -1 OC([*])C([*])C([*])C([O-])=O chebi:136596 MNXM16906 Calmodulin N6-methyl-L-lysine C8H15N3O2R2 0 NA seed:cpd12431 MNXM16908 CPD-8630 NA seed:cpd25368 MNXM16910 CPD-8649 NA seed:cpd25372 MNXM16911 CPD-8945 NA seed:cpd25504 MNXM16914 CPD0-1176 NA seed:cpd26008 MNXM16915 CPD0-2471 NA seed:cpd26513 MNXM16928 Crosslinked peptideglycan NA seed:cpd12795 MNXM16929 CRPB-11-Cis-Retinol NA seed:cpd26662 MNXM16930 CRISPR RNA chebi:134528 MNXM16931 curcumin 4',4''-O-beta-D-digentiobioside C45H60O26 0 1016.9423 InChI=1S/C45H60O26/c1-62-24-11-18(5-9-22(24)66-44-40(60)36(56)32(52)28(70-44)16-64-42-38(58)34(54)30(50)26(14-46)68-42)3-7-20(48)13-21(49)8-4-19-6-10-23(25(12-19)63-2)67-45-41(61)37(57)33(53)29(71-45)17-65-43-39(59)35(55)31(51)27(15-47)69-43/h3-13,26-48,50-61H,14-17H2,1-2H3/b7-3+,8-4+,20-13-/t26-,27+,28-,29+,30-,31+,32-,33+,34+,35-,36+,37-,38-,39+,40-,41+,42-,43+,44?,45+/m0/s1 [H]\C(=C(\[H])c1ccc(OC2([H])O[C@@]([H])(CO[C@@]3([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O)[C@]3([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)c(OC)c1)\C(\O)=C(/[H])C(=O)C(\[H])=C(/[H])c1ccc(O[C@]2([H])O[C@]([H])(CO[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)c(OC)c1 seed:cpd24642 QQCCVSOGYVAKGY-YHPMQNCKSA-N MNXM16935 Cutin monomer NA seed:cpd13052 MNXM16953 cyclic ketone chebi:3992 MNXM16955 Cyclic-Alcohols NA seed:cpd26764 MNXM16958 Cyclin A1:Cdk2 phosphorylated G2/M transition protein NA NA NA reactome:617372 NA MNXM16959 Cyclin A2:Cdk2 phosphorylated G2/M transition protein NA NA NA reactome:617371 NA MNXM16968 Cyclo-Hexa-Peptides NA seed:cpd26767 MNXM16969 cycloamylose NA seed:cpd26503 MNXM16970 cyclohexene C6H10 0 82.1436 InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2 C1CCC=CC1 chebi:36404 HGCIXCUEYOPUTN-UHFFFAOYSA-N MNXM16971 Cycloisomaltooligosaccharides NA seed:cpd26769 MNXM16976 cyclopropene C3H4 0 40.0639 InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2 C1C=C1 chebi:51205 OOXWYYGXTJLWHA-UHFFFAOYSA-N MNXM16977 cyclosativene C15H24 0 204.3511 InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3 CC(C)C1CCC2(C)C3CC4C(C13)C24C seed:cpd25413 XBWACJDEQIZTPR-UHFFFAOYSA-N MNXM16978 Cysteinyl-Leucine C9H18N2O3S 0 234.316 InChI=1S/C9H18N2O3S/c1-5(2)3-7(9(13)14)11-8(12)6(10)4-15/h5-7,15H,3-4,10H2,1-2H3,(H,11,12)(H,13,14) CC(C)CC(NC(=O)C([NH3+])CS)C([O-])=O hmdb:HMDB28779 NXTYATMDWQYLGJ-UHFFFAOYSA-N MNXM16982 cysteine-sulfinic acid C3H6NO4S 1 NA seed:cpd16184 MNXM16983 cytarabine C9H13N3O5 0 243.2166 InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 chebi:28680 UHDGCWIWMRVCDJ-CCXZUQQUSA-N MNXM16985 Cytidine-32-tRNAs NA seed:cpd26770 MNXM16986 Cytidine-34-tRNAs NA seed:cpd26771 MNXM16987 Cytidine-56-tRNAs NA seed:cpd26772 MNXM16995 Cytidine4-tRNAGly-GCC NA seed:cpd26773 MNXM16999 Cytochrome c-552 chebi:4065 MNXM17000 cytochrome c3 chebi:4069 MNXM17003 [Cytochrome c] S-methionine C6H10N2O2SR2 0 CSCC[C@H](NC([*])=O)C(=O)N[*] chebi:10144 MNXM17005 Cytochrome-c-N6-methyl-lysine NA seed:cpd26777 MNXM17006 [Cytochrome c] S-methylmethionine C7H13N2O2R2S 1 NA seed:cpd12698 MNXM17011 Cytochromes-c NA seed:cpd26794 MNXM17027 Cytosine-38-in-tRNAs NA seed:cpd26798 MNXM17028 Cytosine-40-tRNA-Precursors NA seed:cpd26799 MNXM17029 Cytosine-48-tRNAs NA seed:cpd26800 MNXM17030 Cytosine-49-tRNAs NA seed:cpd26801 MNXM17041 lactamide C3H7NO2 0 89.0932 InChI=1S/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6) CC(O)C(N)=O chebi:75144 SXQFCVDSOLSHOQ-UHFFFAOYSA-N MNXM17043 D-2-aminohexanoic acid C6H13NO2 0 131.1729 InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1 CCCC[C@@H]([NH3+])C([O-])=O chebi:42101 LRQKBLKVPFOOQJ-RXMQYKEDSA-N MNXM17050 a D-5-monosubstituted hydantoin C3H3N2O2R 0 [*][C@H]1NC(=O)NC1=O chebi:86339 MNXM17053 D-allo-isoleucine C6H13NO2 0 131.1729 InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1 CC[C@H](C)[C@@H]([NH3+])C([O-])=O chebi:85306 AGPKZVBTJJNPAG-CRCLSJGQSA-N MNXM17054 (2S)-2-aminobutanoate C4H9NO2 0 103.1198 InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 CC[C@H]([NH3+])C([O-])=O chebi:74359 QWCKQJZIFLGMSD-VKHMYHEASA-N MNXM17055 D-altrose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m1/s1 [H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O chebi:28385 GZCGUPFRVQAUEE-ARQDHWQXSA-N MNXM17059 D-arabitol 5-phosphate C5H11O8P -2 230.1109 InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1 [H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP([O-])([O-])=O seed:cpd23223 VJDOAZKNBQCAGE-WDCZJNDASA-L MNXM17060 (3R)-citramalyl-CoA C26H37N7O20P3S -5 892.596 InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,26-/m1/s1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)C([O-])=O chebi:75637 XYGOWHUIVNMEIA-FCVHJOHKSA-I MNXM17062 D-cystine C6H12N2O4S2 0 240.3 InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1 [NH3+][C@H](CSSC[C@@H]([NH3+])C([O-])=O)C([O-])=O chebi:35494 LEVWYRKDKASIDU-QWWZWVQMSA-N MNXM17065 D-erythro-Ascorbate C5H5O5 -1 145 NA seed:cpd03757 MNXM17067 N-(propionyl)-sphinganine C21H43NO3 0 357.571 InChI=1S/C21H43NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)19(18-23)22-21(25)4-2/h19-20,23-24H,3-18H2,1-2H3,(H,22,25)/t19-,20+/m0/s1 [H][C@@](O)(CCCCCCCCCCCCCCC)[C@]([H])(CO)[NH+]=C([O-])CC slm:000395575 DQZHIFWNXBAVPK-VQTJNVASSA-N MNXM17075 D-fructofuranosyl-26-D-glucopyranosides NA seed:cpd26834 MNXM17079 D-galactopyranose 1-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m1/s1 OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O chebi:37480 HXXFSFRBOHSIMQ-SVZMEOIVSA-L MNXM17087 D-Galactosyl-D-galactosyl-D-glucosyl-N-acylsphingosine C37H66NO18R 0 NA seed:cpd02895 MNXM17106 D-glucuronate 1-phosphate C6H8O10P -3 271.0971 InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2-,3+,4-,6?/m0/s1 O[C@@H]1[C@@H](O)C(OP([O-])([O-])=O)O[C@@H]([C@H]1O)C([O-])=O chebi:28547 AIQDYKMWENWVQJ-AQKNRBDQSA-K MNXM17108 D-glucurono-6,3-lactone C6H8O6 0 176.1241 InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1 [H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)C=O chebi:18268 UYUXSRADSPPKRZ-SKNVOMKLSA-N MNXM17114 D-glycero-D-manno-heptose 7-phosphate C7H13O10P -2 288.147 InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1 [H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O chebi:28723 SDADNVAZGVDAIM-NNPWBXLPSA-L MNXM17118 alpha-D-idopyranose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6+/m1/s1 OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O metacyc:CPD-15758 WQZGKKKJIJFFOK-RDQKPOQOSA-N MNXM17136 D-ribose 1-phosphate C5H9O8P -2 228.095 InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5?/m1/s1 OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H]1O chebi:35425 YXJDFQJKERBOBM-SOOFDHNKSA-L MNXM17139 D-tagatofuranose-6-phosphate 0 NA seed:cpd16801 MNXM17145 dalnigrein C19H17O7 -1 357.3346 InChI=1S/C19H18O7/c1-22-14-8-18(25-4)17(24-3)5-10(14)12-9-26-15-7-13(20)16(23-2)6-11(15)19(12)21/h5-9,20H,1-4H3/p-1 COc1cc2c(cc1[O-])occ(-c1cc(OC)c(OC)cc1OC)c2=O chebi:83859 HCBHUSZRPOFQMN-UHFFFAOYSA-M MNXM17147 dalpatein C18H13O7 -1 341.2922 InChI=1S/C18H14O7/c1-21-13-6-17-16(24-8-25-17)3-9(13)11-7-23-14-5-12(19)15(22-2)4-10(14)18(11)20/h3-7,19H,8H2,1-2H3/p-1 COc1cc2OCOc2cc1-c1coc2cc([O-])c(OC)cc2c1=O chebi:83856 GYUPEJCNVAKZSU-UHFFFAOYSA-M MNXM17151 Damaged-DNA-Pyrimidine NA seed:cpd26924 MNXM17160 echinocandin B nucleus C34H52N7O15 1 798.814 InChI=1S/C34H51N7O15/c1-12-10-41-24(25(12)47)32(54)39-30(52)20(46)9-18(35)28(50)36-21(13(2)42)33(55)40-11-17(45)8-19(40)29(51)38-23(31(53)37-22(14(3)43)34(41)56)27(49)26(48)15-4-6-16(44)7-5-15/h4-7,12-14,17-27,30,42-49,52H,8-11,35H2,1-3H3,(H,36,50)(H,37,53)(H,38,51)(H,39,54)/p+1/t12-,13+,14+,17+,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,30+/m0/s1 C[C@@H](O)[C@@H]1NC(=O)[C@@H]([NH3+])C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C1=O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O metacyc:CPD-17775 BLKJKIJFNJAQIZ-UMDMRRTDSA-O MNXM17161 Dem2emgacpail prot hs C37H70N3O34P3RCO2R2CO2X NA bigg:dem2emgacpail_prot_hs MNXM17162 Dgpi prot hs C39H76N4O37P4RCO2R2CO2X NA bigg:dgpi_prot_hs MNXM17164 Deamido-bleomycins NA seed:cpd26927 MNXM17166 Decaketide tricyclic intermediate C20H15O8 -1 383.3288 InChI=1S/C20H16O8/c1-8(21)2-13(23)17-11(6-15(25)26)4-9-3-10-5-12(22)7-14(24)16(10)19(27)18(9)20(17)28/h3-5,7,22,24,27-28H,2,6H2,1H3,(H,25,26)/p-1 CC(=O)CC(=O)c1c(CC([O-])=O)cc2cc3cc(O)cc(O)c3c(O)c2c1O chebi:81904 HSQXIUDISYBBAW-UHFFFAOYSA-M MNXM17168 decapped mRNA with 5' monophosphate NA NA NA reactome:429875 NA MNXM17172 Degraded-Von-Willebrand-Factor NA seed:cpd26929 MNXM17176 A53868 C11H22N3O5P 0 307.2832 InChI=1S/C11H22N3O5P/c1-7(2)5-9(14-10(15)6-12)11(16)13-8(3)20(17,18)19-4/h7,9H,3,5-6,12H2,1-2,4H3,(H,13,16)(H,14,15)(H,17,18) COP([O-])(=O)C(=C)[NH+]=C([O-])C(CC(C)C)[NH+]=C([O-])C[NH3+] seed:cpd23668 AEMANCFFPKYKRB-UHFFFAOYSA-N MNXM17177 dehydroscoulerine C19H17NO4 0 323.3426 InChI=1S/C19H17NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,7-10,21H,5-6H2,1-2H3 COc1cc2CCn3cc4c(ccc(OC)c4=O)cc3-c2cc1O seed:cpd23109 DRAPVRZDBZHUPL-UHFFFAOYSA-N MNXM17179 dehydrovomifoliol C13H18O3 0 222.2802 InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+ CC(=O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C chebi:18429 JJRYPZMXNLLZFH-AATRIKPKSA-N MNXM17190 Delta6-hexadecenoyl-ACPs NA seed:cpd26934 MNXM17195 Demethylated-Ubiquinols NA seed:cpd26935 MNXM17197 Demethylmenaquinol C15H16O2(C5H8)n InChI=1S/C20H24O2/c1-14(2)7-6-8-15(3)11-12-16-13-19(21)17-9-4-5-10-18(17)20(16)22/h4-5,7,9-11,13,21-22H,6,8,12H2,1-3H3/b15-11+ NA seed:cpd21089 NA MNXM17199 DMK-10 C60H86O2 0 839.3236 InChI=1S/C60H86O2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)43-44-56-45-59(61)57-41-12-13-42-58(57)60(56)62/h12-13,23,25,27,29,31,33,35,37,39,41-43,45H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-43+ [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=O)c2ccccc2C1=O)=C(\C)CCC=C(C)C seed:cpd25917 SPQBMHDFIQQHCM-ALCXCGRTSA-N MNXM17200 DMK-11 C65H94O2 0 907.4407 InChI=1S/C65H94O2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)47-48-61-49-64(66)62-45-13-14-46-63(62)65(61)67/h13-14,25,27,29,31,33,35,37,39,41,43,45-47,49H,15-24,26,28,30,32,34,36,38,40,42,44,48H2,1-12H3/b51-27+,52-29+,53-31+,54-33+,55-35+,56-37+,57-39+,58-41+,59-43+,60-47+ [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=O)c2ccccc2C1=O)=C(\C)CCC=C(C)C seed:cpd25918 ADMOTUBJWLTYAX-SOKMHQJSSA-N MNXM17201 DMK-12 C70H102O2 0 975.5577 InChI=1S/C70H102O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3/b55-29+,56-31+,57-33+,58-35+,59-37+,60-39+,61-41+,62-43+,63-45+,64-47+,65-51+ [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=O)c2ccccc2C1=O)=C(\C)CCC=C(C)C seed:cpd25919 VVEVMVLAURRPOG-RVHIBIGXSA-N MNXM17202 DMK-13 C75H110O2 0 1043.6747 InChI=1S/C75H110O2/c1-58(2)29-17-30-59(3)31-18-32-60(4)33-19-34-61(5)35-20-36-62(6)37-21-38-63(7)39-22-40-64(8)41-23-42-65(9)43-24-44-66(10)45-25-46-67(11)47-26-48-68(12)49-27-50-69(13)51-28-52-70(14)55-56-71-57-74(76)72-53-15-16-54-73(72)75(71)77/h15-16,29,31,33,35,37,39,41,43,45,47,49,51,53-55,57H,17-28,30,32,34,36,38,40,42,44,46,48,50,52,56H2,1-14H3/b59-31+,60-33+,61-35+,62-37+,63-39+,64-41+,65-43+,66-45+,67-47+,68-49+,69-51+,70-55+ [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=O)c2ccccc2C1=O)=C(\C)CCC=C(C)C seed:cpd25920 JKTUYRFJNJLIJW-ZNWIKROFSA-N MNXM17203 DMK-6 C40H54O2 0 566.8556 InChI=1S/C40H54O2/c1-30(2)15-10-16-31(3)17-11-18-32(4)19-12-20-33(5)21-13-22-34(6)23-14-24-35(7)27-28-36-29-39(41)37-25-8-9-26-38(37)40(36)42/h8-9,15,17,19,21,23,25-27,29H,10-14,16,18,20,22,24,28H2,1-7H3/b31-17+,32-19+,33-21+,34-23+,35-27+ [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=O)c2ccccc2C1=O)=C(\C)CCC=C(C)C seed:cpd25804 PZQIKROWSQGHQV-ROTSUDQPSA-N MNXM17204 DMK-9 C55H78O2 0 771.2066 InChI=1S/C55H78O2/c1-42(2)21-13-22-43(3)23-14-24-44(4)25-15-26-45(5)27-16-28-46(6)29-17-30-47(7)31-18-32-48(8)33-19-34-49(9)35-20-36-50(10)39-40-51-41-54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,23,25,27,29,31,33,35,37-39,41H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-39+ [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=O)c2ccccc2C1=O)=C(\C)CCC=C(C)C seed:cpd25805 MZHQKWYODJVUBB-RNFPTGGASA-N MNXM17205 demethylspheroidenone C40H56O2 0 568.8714 InChI=1S/C40H56O2/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39(41)40(9,10)42/h11-12,14-15,17-20,22-26,28-31,42H,13,16,21,27H2,1-10H3/b12-11+,22-14+,23-15+,28-17+,31-30+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+ [H]\C(CC\C(C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C(=O)C(C)(C)O)=C(\C)CCC=C(C)C seed:cpd22961 YXTRGWPAUSOLAD-HMSUWCNJSA-N MNXM17206 Demeton-O C8H19O3PS2 0 258.338 InChI=1S/C8H19O3PS2/c1-4-9-12(13,10-5-2)11-7-8-14-6-3/h4-8H2,1-3H3 CCOP(=S)(OCC)OCCSCC chebi:82116 DGLIBALSRMUQDD-UHFFFAOYSA-N MNXM17214 a 2-deoxystreptamine antibiotic C6H14N2O3R2 2 [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[*])[C@@H](O)[C@@H]1O[*] chebi:77452 MNXM17215 Dep-HMG-CoA-reductase-NADPH-kinases NA seed:cpd26945 MNXM17219 dermatan sulfate disaccharide C14H20NO18S2 -3 554.436 InChI=1S/C14H23NO18S2/c1-3(17)15-5-9(8(32-34(23,24)25)4(2-16)29-13(5)22)30-14-11(33-35(26,27)28)7(19)6(18)10(31-14)12(20)21/h4-11,13-14,16,18-19,22H,2H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)(H,26,27,28)/p-3/t4-,5-,6+,7+,8+,9-,10-,11-,13-,14-/m1/s1 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O metacyc:Dermatan-sulfate-disaccharides KYXFEXHDCVKJRO-ILWVTJRESA-K MNXM17222 Desaturated-Thalian-diols NA seed:cpd26953 MNXM17230 Detyrosinated alpha-tubulin NA seed:cpd12683 MNXM17241 Dextran-Fragments NA seed:cpd26955 MNXM17243 1-O-octadecylglycerone 3-phosphate C21H41O6P -2 420.5215 InChI=1S/C21H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h2-20H2,1H3,(H2,23,24,25)/p-2 CCCCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O chebi:77472 DSLZSTBYLRGPIK-UHFFFAOYSA-L MNXM17246 DI-N-ACETYL-BETA-D-GLUCOSAMINYL NA seed:cpd26853 MNXM17247 Di-Rhamnolipids NA seed:cpd26956 MNXM17258 Diacylglyceryl-N,N,N-trimethylhomoserine C12H19NO7R2 0 C[N+](C)(C)C(CCOCC(COC([*])=O)OC([*])=O)C([O-])=O chebi:81558 MNXM17259 Diacylglycerol-Prolipoproteins NA seed:cpd26960 MNXM17270 dibenzothiophene C12H8S 0 184.257 InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H c1ccc2c(c1)sc1ccccc21 chebi:23681 IYYZUPMFVPLQIF-UHFFFAOYSA-N MNXM17271 dibromomethane CH2Br2 0 173.835 InChI=1S/CH2Br2/c2-1-3/h1H2 [H]C([H])(Br)Br chebi:47077 FJBFPHVGVWTDIP-UHFFFAOYSA-N MNXM17274 diethylammonium C4H12N 1 74.1442 InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3/p+1 CC[NH2+]CC chebi:132181 HPNMFZURTQLUMO-UHFFFAOYSA-O MNXM17279 digitoxigenin 3-O-beta-D-quinovoside C29H43O8 -1 519.6475 InChI=1S/C29H43O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,14-15,17-21,23-26,31-34H,4-11,13H2,1-3H3/q-1/t15?,17?,18?,19?,20-,21?,23+,24?,25+,26?,27?,28?,29?/m0/s1 [H]C1(CCC2(O)C3([H])CCC4([H])CC([H])(CCC4(C)[C@@]3([H])CCC12C)OC1([H])OC([H])(C)[C@@]([H])(O)C([H])(O)[C@@]1([H])O)c1cc(=O)o[cH-]1 seed:cpd22709 SXHQZODHCQDQHK-RKBURUEZSA-N MNXM17283 Dihydro-Lipoyl-Proteins NA seed:cpd26965 MNXM17284 dihydroconiferyl alcohol glucoside C16H24O8 0 344.357 InChI=1S/C16H24O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h4-5,7,12-21H,2-3,6,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1 COc1cc(CCCO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:85156 QFYFLJZBZITPGX-IBEHDNSVSA-N MNXM17285 Dihydroechinofuran C16H18O3 0 258.3123 InChI=1S/C16H18O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-9,16H,3,5,10H2,1-2H3 CC(C)=CCCC1=CC(OC1)C1=CC(=O)C=CC1=O chebi:81531 MQVIMAJNAQWVSP-UHFFFAOYSA-N MNXM17287 Dihydrofurano-Derivatives C21H22O7 0 386.3952 InChI=1S/C21H22O7/c1-21(2,26)7-6-13-16(27-3)9-17-18(19(13)24)20(25)14(10-28-17)12-5-4-11(22)8-15(12)23/h4-5,8-10,22-24,26H,6-7H2,1-3H3 COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CCC(C)(C)O seed:cpd26969 FUIDCBUVLDEBJL-UHFFFAOYSA-N MNXM17289 dihydropinosylvin C14H14O2 0 214.2598 InChI=1S/C14H14O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2 Oc1cc(O)cc(CCc2ccccc2)c1 chebi:4579 LDBYHULIXFIJAZ-UHFFFAOYSA-N MNXM17297 7-(alpha-D-glucosyl)dihydrozeatin C16H25N5O6 0 383.3996 InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8?,9-,11-,12+,13-,16+/m1/s1 CC(CO)CCNc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12 chebi:133475 WSELIHNWDGFXRQ-CLORPHGJSA-N MNXM17298 dihydrozeatin-9-N-glucoside-O-glucoside C22H35N5O11 0 545.5402 InChI=1S/C22H35N5O11/c1-9(6-36-22-18(35)16(33)14(31)11(5-29)38-22)2-3-23-19-12-20(25-7-24-19)27(8-26-12)21-17(34)15(32)13(30)10(4-28)37-21/h7-11,13-18,21-22,28-35H,2-6H2,1H3,(H,23,24,25)/t9?,10-,11-,13-,14-,15+,16+,17-,18-,21+,22+/m1/s1 CC(CCNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:133477 KDIRTCPHKDPWMQ-ASAMELDWSA-N MNXM17299 diketone chebi:46640 MNXM17300 14'-(3,4-dihydroxy-5'-alkenyl) phenyl-3-[9'E,11' E,13' Z-pentacatrienl]catechol C42H58O4 0 626.9075 InChI=1S/C42H58O4/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-31-38-37(33-34-40(44)42(38)46)35(2)28-24-21-18-15-12-11-13-16-19-22-25-29-36-30-27-32-39(43)41(36)45/h4-9,12,15,18,21,24,27-28,30,32-35,43-46H,3,10-11,13-14,16-17,19-20,22-23,25-26,29,31H2,1-2H3/b5-4+,7-6+,9-8-,15-12-,21-18+,28-24+ [H]\C(CC)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(/[H])CCCCCCCc1c(O)c(O)ccc1C(C)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\[H])CCCCCCCc1cccc(O)c1O seed:cpd23498 RIAWVQFBXPMMDD-WDTFGNNBSA-N MNXM17301 dimeric urushiol peroxide C42H58O6 0 658.9063 InChI=1S/C42H58O6/c1-3-5-7-11-19-29-37(31-21-15-9-13-17-25-35-27-23-33-39(43)41(35)45)47-48-38(30-20-12-8-6-4-2)32-22-16-10-14-18-26-36-28-24-34-40(44)42(36)46/h3-8,11-12,19-20,23-24,27-30,33-34,37-38,43-46H,9-10,13-18,21-22,25-26,31-32H2,1-2H3/b5-3-,6-4-,11-7+,12-8+,29-19+,30-20+ [H]\C(C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(CCCCCCCc1cccc(O)c1O)OOC(CCCCCCCc1cccc(O)c1O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\[H])C seed:cpd25746 NWTCTFHWVLMPEJ-IVXJDZNUSA-N MNXM17303 dimethylarsinous acid C2H7AsO 0 121.998 InChI=1S/C2H7AsO/c1-3(2)4/h4H,1-2H3 C[As](C)O chebi:23808 VDEGQTCMQUFPFH-UHFFFAOYSA-N MNXM17306 O,O-dimethyl phosphorothionate C2H6O3PS -1 141.107 InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)/p-1 COP([O-])(=S)OC seed:cpd25515 WWJJVKAEQGGYHJ-UHFFFAOYSA-M MNXM17307 9-hydroxy-18:2delta10trans,12trans C18H31O3 -1 295.4375 InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6+,14-11+ [H]\C(CCCCC)=C(\[H])/C(/[H])=C(\[H])C(O)CCCCCCCC([O-])=O seed:cpd25091 NPDSHTNEKLQQIJ-SIGMCMEVSA-M MNXM17312 1,2-dihexadecanoyl-sn-glycero-3-phosphate C35H67O8P -2 646.8765 InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/p-2/t33-/m1/s1 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC chebi:72859 PORPENFLTBBHSG-MGBGTMOVSA-L MNXM17313 Dipeptides-With-Asp-At-N-Terminal NA seed:cpd26973 MNXM17316 Dipeptides-With-Proline-Carboxy NA seed:cpd26976 MNXM17317 diphenylamine C12H11N 0 169.2224 InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H N(c1ccccc1)c1ccccc1 chebi:4640 DMBHHRLKUKUOEG-UHFFFAOYSA-N MNXM17318 Diphyllin C21H16O7 0 380.3475 InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3 COc1cc2c(O)c3COC(=O)c3c(-c3ccc4OCOc4c3)c2cc1OC chebi:4645 VMEJANRODATDOF-UHFFFAOYSA-N MNXM17324 Dithioerythritol disulfide C8H18O4S4 0 306 NA seed:cpd02322 MNXM17325 dithionous acid O4S2 -2 128.129 InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-2 [O-]S(=O)S([O-])=O chebi:29253 GRWZHXKQBITJKP-UHFFFAOYSA-L MNXM17330 3-hydroxy-L-phenylalanine C9H11NO3 0 181.1885 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 [NH3+][C@@H](Cc1cccc(O)c1)C([O-])=O chebi:78290 JZKXXXDKRQWDET-QMMMGPOBSA-N MNXM17331 p-menthan-3-ol C10H20O 0 156.2652 InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3 CC(C)C1CCC(C)CC1O chebi:25187 NOOLISFMXDJSKH-UHFFFAOYSA-N MNXM17339 DNA containing a base with lesion NA seed:cpd25333 MNXM17342 DNA double-strand break ends NA NA NA reactome:75165 NA MNXM17347 DNA repair intermediates NA NA NA reactome:265971 NA MNXM17348 DNA with lesion resolved through Rec-mediated pathway NA seed:cpd25082 MNXM17349 DNA without lesion NA seed:cpd25338 MNXM17353 DNA 4,6-diamino-5-formamidopyrimidine chebi:16191 MNXM17354 DNA 6-methylaminopurine chebi:16293 MNXM17355 DNA containing 6-O-methylguanine C16H25N5O9PR(C5H8O5PR)n chebi:4299 MNXM17358 DNA-Cleaved-Recognition-Site NA seed:cpd26889 MNXM17359 DNA-Combined-With-Exogenous-DNA NA seed:cpd26890 MNXM17361 DNA-containing-diamino-hydro-formamidops NA seed:cpd26909 MNXM17364 DNA-directed-RNA-polymerases NA seed:cpd26910 MNXM17366 DNA-Guanines NA seed:cpd26893 MNXM17368 DNA-Segment-in-Reverse-Orientations NA seed:cpd26899 MNXM17370 DNA-With-Cyclobutane-Pyrimidine-Dimers NA seed:cpd26900 MNXM17371 DNA-With-G-A-Mismatch NA seed:cpd26901 MNXM17372 DNA-with-Holiday-Junctions NA seed:cpd26912 MNXM17373 DNA-With-Hypoxanthines NA seed:cpd26902 MNXM17375 DNA-With-Pyrimidine-Dimers NA seed:cpd26904 MNXM17376 DNA-with-Uracils NA seed:cpd26913 MNXM17381 docosanal C22H44O 0 324.5842 InChI=1S/C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h22H,2-21H2,1H3 CCCCCCCCCCCCCCCCCCCCCC=O seed:cpd24937 ULCXRAFXRZTNRO-UHFFFAOYSA-N MNXM17395 Donor-Xyloglucan-Cleaved-Xyloglucanyls NA seed:cpd26979 MNXM17396 Donor-Xyloglucans NA seed:cpd26980 MNXM17397 dopamine 4-O-sulfate zwitterion C8H11NO5S 0 233.242 InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) [NH3+]CCc1ccc(OS([O-])(=O)=O)c(O)c1 chebi:133529 DEKNNWJXAQTLFA-UHFFFAOYSA-N MNXM17410 Double-Stranded-DNA-with-5-CC-3s NA seed:cpd26981 MNXM17411 doxorubicinol C27H32NO11 1 546.5425 InChI=1S/C27H31NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15-17,22,29-31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,16-,17-,22+,27-/m0/s1 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)[C@@H](O)CO chebi:133817 NKZRZOVSJNSBFR-FEMMEMONSA-O MNXM17416 dsRNA duplex NA NA NA reactome:75086 NA MNXM17421 dTDP-2-deoxy-5-keto-dihydrostreptose C16H21N2O15P2 -3 543.2915 InChI=1S/C16H24N2O15P2/c1-7-5-18(15(23)17-13(7)20)11-3-9(19)10(31-11)6-29-34(25,26)33-35(27,28)32-12-4-16(24,14(21)22)8(2)30-12/h5,8-12,19,24H,3-4,6H2,1-2H3,(H,21,22)(H,25,26)(H,27,28)(H,17,20,23)/p-3/t8-,9-,10+,11+,12+,16+/m0/s1 C[C@@H]1O[C@@H](C[C@]1(O)C([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O metacyc:CPD-11892 PCPWBAPCDVKUNQ-GSARERDTSA-K MNXM17429 dTDP-3-oxo-2,6-dideoxy-L-galactose C16H24N2O14P2 0 NA seed:cpd17373 MNXM17430 dTDP-4-amino-4,6-dideoxy-beta-D-galactose C16H26N3O14P2 -1 546.3374 InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12+,13-,15+/m1/s1 [H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP([O-])(=O)OP([O-])(=O)O[C@]1([H])O[C@]([H])(C)[C@]([H])([NH3+])[C@]([H])(O)[C@@]1([H])O)n1cc(C)c(O)nc1=O seed:cpd26920 UIVJXHWSIFBBCY-TUZIAHAMSA-M MNXM17436 dTDP-D-angolosamine C18H30N3O13P2 -1 558.3912 InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-1/t10-,11-,12+,13-,14-,15-,16-/m1/s1 C[C@H]1O[C@@H](C[C@H]([C@@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:81460 XPIWJCQKSXFPJI-WXUBNNCZSA-M MNXM17437 dTDP-2-deoxy-beta-L-fucose C16H24N2O14P2 -2 530.3154 InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:78302 GLUZBIYLBPDBPE-QUTCXQLSSA-L MNXM17438 dTDP-beta-L-rhodosamine C18H30N3O13P2 -1 558.3912 InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-1/t10-,11-,12-,13+,14+,15+,16+/m0/s1 C[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O chebi:78301 XPIWJCQKSXFPJI-WYVHVMBXSA-M MNXM17440 duroquinone C10H12O2 0 164.2011 InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3 CC1=C(C)C(=O)C(C)=C(C)C1=O chebi:42023 WAMKWBHYPYBEJY-UHFFFAOYSA-N MNXM17444 E-3-carboxyl-2-pentenedioate 5-methyl ester C7H6O6 -2 NA seed:cpd16879 MNXM17447 E-pyridine-3-aldoxime C6H6N2O 0 122.1246 InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5- [H]\C(=N\O)c1cccnc1 seed:cpd27001 YBKOPFQCLSPTPV-YVMONPNESA-N MNXM17450 4',4-dihydroxy-2-methoxychalcone C16H14O4 0 270.28 InChI=1S/C16H14O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-10,17-18H,1H3/b9-5+ [H]\C(=C(\[H])c1ccc(O)cc1OC)C(=O)c1ccc(O)cc1 seed:cpd23081 QJKMIJNRNRLQSS-WEVVVXLNSA-N MNXM17466 EIF5A-HYPUSINE NA seed:cpd26996 MNXM17467 [enzyme]-lysine C7H13N3O2R2 0 NA seed:cpd13044 MNXM17475 Electrophilic substance-mercapturic acid NA NA NA reactome:879237 NA MNXM17477 elemental selenium chebi:36904 MNXM17482 ellagic acid C14H4O8 -2 300.1779 InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H/p-2 Oc1c([O-])cc2c3c1oc(=O)c1cc([O-])c(O)c(oc2=O)c31 chebi:4775 AFSDNFLWKVMVRB-UHFFFAOYSA-L MNXM17484 Elongation-factor-2-P NA seed:cpd27016 MNXM17486 Elongator-tRNAMet-acetylcytidine NA seed:cpd27018 MNXM17495 Endothelin-1 chebi:80240 MNXM17507 3beta-hydroxy-5alpha-androstan-17-one C19H30O2 0 290.4403 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C chebi:541975 QGXBDMJGAMFCBF-LUJOEAJASA-N MNXM17511 EPITHIONITRILES NA seed:cpd27000 MNXM17515 epoxypseudoisoeugenol-2-methylbutyrate C15H20O4 0 264.3169 InChI=1S/C15H20O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h6-10,14H,5H2,1-4H3 CCC(C)C(=O)Oc1ccc(OC)cc1C1OC1C seed:cpd25912 VXWVNVFBEJTTKA-UHFFFAOYSA-N MNXM17561 ergosterol 3-beta-D-glucoside C34H54O6 0 NA seed:cpd16881 MNXM17562 ergotamine C33H36N5O5 1 582.6689 InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/p+1/t21-,25-,26+,27+,32-,33+/m1/s1 [H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)N1C(=O)[C@](C)(NC(=O)[C@H]3C[NH+](C)[C@]4([H])Cc5c[nH]c6cccc(C4=C3)c56)O[C@@]21O chebi:64318 XCGSFFUVFURLIX-VFGNJEKYSA-O MNXM17568 R,S-hydrobupropion C13H21ClNO 1 242.764 InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/p+1/t9-,12-/m0/s1 [H][C@@](C)([NH2+]C(C)(C)C)[C@]([H])(O)c1cccc(Cl)c1 seed:cpd24411 NDPTTXIBLSWNSF-CABZTGNLSA-O MNXM17578 tetra-acyl estolide C75H132O11 0 1209.844 InChI=1S/C75H132O11/c76-65-57-49-41-33-25-17-9-1-5-13-21-29-37-45-53-61-72(79)83-67-59-51-43-35-27-19-11-3-7-15-23-31-39-47-55-63-74(81)85-70-71(69-78)86-75(82)64-56-48-40-32-24-16-8-4-12-20-28-36-44-52-60-68-84-73(80)62-54-46-38-30-22-14-6-2-10-18-26-34-42-50-58-66-77/h1-8,18,20,26,28,71,76-78H,9-17,19,21-25,27,29-70H2/b5-1-,6-2-,7-3-,8-4-,26-18-,28-20-/t71-/m0/s1 OCCCCCCCC\C=C/CCCCCCCC(=O)OCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCCO metacyc:CPD-12262 BKCYEXYNNMDIJI-PNCSVTASSA-N MNXM17583 ethanedisulfonate C2H4O6S2 -2 188.181 InChI=1S/C2H6O6S2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)/p-2 [O-]S(=O)(=O)CCS([O-])(=O)=O metacyc:CPD-10431 AFAXGSQYZLGZPG-UHFFFAOYSA-L MNXM17585 ethiofencarb C11H15NO2S 0 225.307 InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) CCSCc1ccccc1OC(=O)NC chebi:38483 HEZNVIYQEUHLNI-UHFFFAOYSA-N MNXM17586 2-(Ethylsulfinylmethyl)phenyl methylcarbamate C11H15NO3S 0 241.307 InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) CCS(=O)Cc1ccccc1OC(=O)NC hmdb:HMDB40289 OMOLDRXZKFFGJI-UHFFFAOYSA-N MNXM17589 L-ethionine C6H13NO2S 0 163.238 InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 CCSCC[C@H]([NH3+])C([O-])=O chebi:4886 GGLZPLKKBSSKCX-YFKPBYRVSA-N MNXM17594 ethyl 2E-propenoate C5H8O2 0 100.1158 InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3 CCOC(=O)C=C lipidmaps:LMFA07010505 JIGUQPWFLRLWPJ-UHFFFAOYSA-N MNXM17597 ethyl propionate C5H10O2 0 102.1317 InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3 CCOC(=O)CC chebi:41330 FKRCODPIKNYEAC-UHFFFAOYSA-N MNXM17598 Ethyl 3-oxobutanoate C6H10O3 0 130.1418 InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3 CCOC(=O)CC(C)=O chebi:4893 XYIBRDXRRQCHLP-UHFFFAOYSA-N MNXM17599 ethylsulfenate C2H6OS 0 78.133 InChI=1S/C2H6OS/c1-2-4-3/h3H,2H2,1H3 CCSO seed:cpd25640 HRKZEUPYFXLVQW-UHFFFAOYSA-N MNXM17601 etoposide C29H32O13 0 588.5566 InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1 [H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@H]2O[C@@H]1O[C@@H]2CO[C@@H](C)O[C@H]2[C@H](O)[C@H]1O chebi:4911 VJJPUSNTGOMMGY-MRVIYFEKSA-N MNXM17602 eugenol O-beta-D-xylopyranosyl-(1->6)-O-beta-D-glucopyranoside C21H30O11 0 458.4563 InChI=1S/C21H30O11/c1-3-4-10-5-6-12(13(7-10)28-2)31-21-19(27)17(25)16(24)14(32-21)9-30-20-18(26)15(23)11(22)8-29-20/h3,5-7,11,14-27H,1,4,8-9H2,2H3/t11-,14-,15+,16-,17+,18-,19-,20+,21-/m1/s1 COc1cc(CC=C)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O metacyc:CPD-14737 FSCNUJMKSQHQSY-OSLYEKKFSA-N MNXM17606 Desglucocoroloside C29H43O7 -1 503.6481 InChI=1S/C29H43O7/c1-16-26(32)23(30)14-25(35-16)36-19-6-9-27(2)18(13-19)4-5-22-21(27)7-10-28(3)20(8-11-29(22,28)33)17-12-24(31)34-15-17/h12,15-16,18-23,25-26,30,32-33H,4-11,13-14H2,1-3H3/q-1 CC1OC(CC(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)c2cc(=O)o[cH-]2)C1 hmdb:HMDB33709 KPOVNWGLZYDXHX-UHFFFAOYSA-N MNXM17608 Exogenous Particulate antigen (Ag) NA NA NA reactome:1236714 NA MNXM17614 Factor-VII NA seed:cpd27046 MNXM17615 Factor-VIIa NA seed:cpd27048 MNXM17617 O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->3)-1D-chiro-inositol C24H42O21 0 666.5777 InChI=1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14+,15+,16-,17+,18-,19-,20-,21+,22+,23+,24-/m1/s1 [H][C@]1(O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O[C@@]2([H])O[C@]([H])(CO[C@@]3([H])O[C@]([H])(CO[C@@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O seed:cpd25116 XCUQINBMYSWRHJ-SSRWMGOCSA-N MNXM17618 fagopyritol B3 C24H42O21 0 666.5777 InChI=1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19-,20-,21-,22+,23+,24-/m1/s1 [H][C@]1(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO[C@@]3([H])O[C@]([H])(CO[C@@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O seed:cpd25113 XCUQINBMYSWRHJ-DLRKVQIZSA-N MNXM17620 Fas-activated-ser-thre-protein NA seed:cpd27054 MNXM17621 Fas-activated-ser-thre-protein-P NA seed:cpd27055 MNXM17632 fenthion C10H15O3PS2 0 278.328 InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 COP(=S)(OC)Oc1ccc(SC)c(C)c1 chebi:34761 PNVJTZOFSHSLTO-UHFFFAOYSA-N MNXM17642 Ferrihemoglobins NA seed:cpd27065 MNXM17644 Ferritin chebi:82594 MNXM17652 feruloyl-polysaccharide chebi:18196 MNXM17653 N-feruloylserotonin C20H20N2O4 0 352.3838 InChI=1S/C20H20N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2-7,10-12,22-24H,8-9H2,1H3,(H,21,25)/b7-3+ COc1cc(\C=C\C(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O chebi:85158 WGHKJYWENWLOMY-XVNBXDOJSA-N MNXM17781 Fibrillar procollagens NA NA NA reactome:2182022 NA MNXM17784 fibrin digestion products (plasmin) NA NA NA reactome:158774 NA MNXM17787 fibrin multimer, crosslinked NA NA NA reactome:157771 NA MNXM17800 Flavodoxin semiquinone NA seed:cpd12674 MNXM17803 Flavonol 3-O-[beta-L-rhamnosyl-(1->6)-beta-D-glucoside] C27H32O15 0 596 NA seed:cpd02577 MNXM17810 Flavonol-3-O-D-Glucosides NA seed:cpd27079 MNXM17814 Flavonol-cumaroyl-glucosides NA seed:cpd27083 MNXM17815 flavanone 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside] C27H32O12 0 548.5358 InChI=1S/C27H32O12/c1-12-20(30)22(32)24(34)26(35-12)39-25-23(33)21(31)19(11-28)38-27(25)36-14-7-8-15-16(29)10-17(37-18(15)9-14)13-5-3-2-4-6-13/h2-9,12,17,19-28,30-34H,10-11H2,1H3/t12-,17?,19+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O chebi:79985 NGCDNNXVUMHGTD-UJZKHPIGSA-N MNXM17819 flucytosine C4H4FN3O 0 129.0925 InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) Nc1nc(=O)[nH]cc1F chebi:5100 XRECTZIEBJDKEO-UHFFFAOYSA-N MNXM17820 (2R,3S,4S,5R)-2-(6-amino-2-fluoro-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol C10H12FN5O4 0 285.2318 InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1 Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O chebi:94701 HBUBKKRHXORPQB-FJFJXFQQSA-N MNXM17822 flurbiprofen C15H12FO2 -1 243.2535 InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/p-1 CC(C([O-])=O)c1ccc(c(F)c1)-c1ccccc1 chebi:5130 SYTBZMRGLBWNTM-UHFFFAOYSA-M MNXM17827 N-formyl-4-amino-5-aminomethyl-2-methylpyrimidine C7H10N4O 0 166.1805 InChI=1S/C7H10N4O/c1-5-10-3-6(2-9-4-12)7(8)11-5/h3-4H,2H2,1H3,(H,9,12)(H2,8,10,11) [H]C(=O)NCc1cnc(C)nc1N chebi:85895 PVWNFAGYFUUDRC-UHFFFAOYSA-N MNXM17830 FR 900098 C5H11NO5P -1 196.1189 InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)/p-1 CC(=O)N(O)CCCP(O)([O-])=O chebi:81398 PKMNDDZSIHLLLI-UHFFFAOYSA-M MNXM17883 fragments-of-immunoglobulin-A NA seed:cpd28489 MNXM17884 fragments-of-immunoglobulin-IgA1- NA seed:cpd28490 MNXM17886 fragments-of-semenogelin-1 NA seed:cpd28492 MNXM17888 Fridamycin E C19H15O7 -1 355.3187 InChI=1S/C19H16O7/c1-19(26,8-13(21)22)7-9-5-6-11-15(16(9)23)18(25)10-3-2-4-12(20)14(10)17(11)24/h2-6,20,23,26H,7-8H2,1H3,(H,21,22)/p-1/t19-/m1/s1 C[C@](O)(CC([O-])=O)Cc1ccc2C(=O)c3c(O)cccc3C(=O)c2c1O chebi:31636 MVEDBMGRQONWSQ-LJQANCHMSA-M MNXM17925 alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine C14H25NO10 0 367.349 InChI=1S/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-6(3-16)24-13(22)7(9(12)19)15-5(2)17/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8+,9+,10+,11-,12+,13+,14-/m0/s1 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O chebi:67167 YSVYPLBRZMVZJE-QLAGSXOSSA-N MNXM17930 fucoidan chebi:5181 MNXM17933 fucosylated-protein NA seed:cpd28493 MNXM17938 furaneol glucopyranoside C12H18O8 0 290.2665 InChI=1S/C12H18O8/c1-4-7(14)11(5(2)18-4)20-12-10(17)9(16)8(15)6(3-13)19-12/h4,6,8-10,12-13,15-17H,3H2,1-2H3/t4?,6-,8-,9+,10-,12+/m1/s1 CC1OC(C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O metacyc:CPD-10216 ZCBCXLRKTUDKOP-TUWMNXLUSA-N MNXM17964 G-protein-coupled-receptors NA seed:cpd27095 MNXM17966 G2/M transition protein NA NA NA reactome:157449 NA MNXM17968 G2/M transition proteins NA NA NA reactome:617370 NA MNXM17969 G5-pppR-mRNAs NA seed:cpd27096 MNXM17970 gibberellin A120 C19H21O4 -1 313.3682 InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,7,11-14H,1,4-6,8-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,14-,17+,18+,19-/m1/s1 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@]3(C)CC=C[C@@]21OC3=O metacyc:CPD-6983 WKDIZCSRKTURDM-PKZSZHAESA-M MNXM17972 GA37 (closed lactone form) C20H25O5 -1 345.41 InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/p-1/t11-,12+,13+,14-,15-,18+,19-,20+/m1/s1 [H][C@@]12C[C@@]3(CC1=C)[C@@]([H])(CC2)[C@@]12CC[C@]([H])(O)[C@](C)(C(=O)OC1)[C@@]2([H])[C@]3([H])C([O-])=O seed:cpd24673 QYXZQZMPZUEEML-SHJCSGKRSA-M MNXM17973 GA38 C20H25O6 -1 361.4094 InChI=1S/C20H26O6/c1-10-7-19-8-20(10,25)6-3-11(19)18-5-4-12(21)17(2,16(24)26-9-18)14(18)13(19)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)/p-1/t11-,12-,13+,14+,17-,18+,19-,20-/m0/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@]([H])(C([O-])=O)[C@@]1([H])[C@@]22CC[C@]([H])(O)[C@]1(C)C(=O)OC2 seed:cpd24619 GAQSCLQIDHHPEE-BGACTFDASA-M MNXM17974 gibberellin A40 C19H23O5 -1 331.3835 InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,14-,17+,18+,19-/m1/s1 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@]3(C)C[C@H](O)C[C@@]21OC3=O metacyc:CPD-6984 HHDWSDSMWJQURA-QHBBZOLPSA-M MNXM17975 gibberellin A43 C20H23O8 -3 391.3935 InChI=1S/C20H26O8/c1-8-5-19-6-9(8)3-4-11(19)20(17(27)28)7-10(21)14(22)18(2,16(25)26)13(20)12(19)15(23)24/h9-14,21-22H,1,3-7H2,2H3,(H,23,24)(H,25,26)(H,27,28)/p-3/t9-,10+,11-,12-,13-,14+,18+,19+,20-/m1/s1 C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3[C@@]2(C[C@H](O)[C@@H]1O)C([O-])=O)C(=C)C4)C([O-])=O metacyc:CPD-6222 FQTLNSKVFLETSS-QBCIWLIXSA-K MNXM17976 gibberellin A46 C20H23O7 -3 375.3941 InChI=1S/C20H26O7/c1-9-5-19-6-10(9)3-4-12(19)20(17(26)27)8-11(21)7-18(2,16(24)25)14(20)13(19)15(22)23/h10-14,21H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/p-3/t10-,11-,12-,13-,14-,18-,19+,20-/m1/s1 C[C@]1(C[C@@H](O)C[C@]2([C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O)C([O-])=O metacyc:CPD-6223 FDSHYIREUMEWEX-MCHWZHJGSA-K MNXM17977 gibberellin A98 C20H25O6 -1 361.4094 InChI=1S/C20H26O6/c1-10-5-18-8-20(10,25)4-3-12(18)19-7-11(21)6-17(2,16(24)26-9-19)14(19)13(18)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)/p-1/t11-,12-,13-,14-,17-,18+,19-,20+/m1/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@@]1([H])[C@]22COC(=O)[C@]1(C)C[C@@H](O)C2 chebi:133480 MEKWLWHELUEYHS-VGGMDSHUSA-M MNXM17978 Gal-alpha(1->3)-[GlcA-beta(1->2)-Man]-alpha(1->3)-Gal C26H43O21 -1 691.6076 InChI=1S/C26H44O21/c1-6-11(31)19(14(34)9(4-29)41-6)44-26-22(47-25-18(38)16(36)17(37)21(46-25)23(39)40)20(15(35)10(5-30)43-26)45-24-13(33)7(2-27)12(32)8(3-28)42-24/h6-22,24-38H,2-5H2,1H3,(H,39,40)/p-1/t6?,7-,8+,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+,19+,20-,21-,22-,24-,25-,26+/m0/s1 CC1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](CO)[C@H]3O)[C@@H]2O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1O metacyc:CPD-13740 HBFCQCVCIACQED-XRRDPRORSA-M MNXM17986 galactomannan chebi:27680 MNXM17987 O-alpha-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol C13H24O11 0 356.3231 InChI=1S/C13H24O11/c1-22-11-7(18)6(17)8(19)12(10(11)21)24-13-9(20)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6-,7+,8+,9-,10+,11-,12+,13-/m1/s1 [H][C@]1(O)[C@@]([H])(O)[C@@]([H])(CO)O[C@]([H])(O[C@@]2([H])[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(OC)[C@]2([H])O)[C@]1([H])O seed:cpd25011 WFSVEMFCPALUBB-GDYURJOXSA-N MNXM17988 galactosaminoglycan chebi:24158 MNXM17991 Galactose oligosaccharide C6H11O5R 0 OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H](O)[C@H]1O chebi:5257 MNXM17995 a-galctotetrose NA seed:cpd28366 MNXM18003 galena PbS 0 239.3 InChI=1S/Pb.S S=[Pb] metacyc:CPD-527 XCAUINMIESBTBL-UHFFFAOYSA-N MNXM18004 gallotannin chebi:24182 MNXM18007 GalNAc-GlcA-Gal-Gal-Xyl-Proteins NA seed:cpd27132 MNXM18014 Gamma-Glutamylated-Glutamyl-acceptors NA seed:cpd27142 MNXM18025 GDP-alpha-D-perosamine C16H25N6O14P2 -1 587.3496 InChI=1S/C16H26N6O14P2/c1-4-6(17)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H,28,29)(H,30,31)(H3,18,20,21,27)/p-1/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1[NH3+] chebi:73996 PMFIPWCEUCAMAY-YVXBHLEUSA-M MNXM18026 GDP-beta-L-colitose C16H23N5O14P2 -2 571.3275 InChI=1S/C16H25N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/p-2/t5-,6-,7-,8+,10+,11+,14+,15+/m0/s1 C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)C[C@@H]1O chebi:73932 GRUFZTGABLSDFG-CQDAXFISSA-L MNXM18028 gelatin chebi:5291 MNXM18030 Gellan NA seed:cpd27145 MNXM18032 gemcitabine C9H11F2N3O4 0 263.1981 InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 chebi:175901 SDUQYLNIPVEERB-QPPQHZFASA-N MNXM18033 gemfibrozil C15H21O3 -1 249.326 InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)/p-1 Cc1ccc(C)c(OCCCC(C)(C)C([O-])=O)c1 chebi:5296 HEMJJKBWTPKOJG-UHFFFAOYSA-M MNXM18037 Generic lipid content C20H28O 0 284 NA seed:cpd16488 MNXM18038 gentiobiose C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1 OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chebi:28066 DLRVVLDZNNYCBX-CQUJWQHSSA-N MNXM18041 gentobiose NA seed:cpd16211 MNXM18044 (2E)-geranyl phosphate C10H17O4P -2 232.2144 InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/p-2/b10-7+ CC(C)=CCC\C(C)=C\COP([O-])([O-])=O chebi:88107 FFOWJDCTFSWUMJ-JXMROGBWSA-L MNXM18045 geranylgeranyl-bacteriochlorophyllide a C55H67MgN4O6 -1 904.449 InChI=1S/C55H68N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h17,19,21,25,27-29,34-35,39-40H,13-16,18,20,22-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-2;+2/p-1/b31-19+,32-21+,33-25+;/t34-,35+,39-,40+;/m1./s1 CC[C@@H]1[C@@H](C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C(C)=O)c1=C2 chebi:90849 SLHJCOLVGKWTAP-KHPXXVTNSA-M MNXM18046 geranylgeranyl-bacteriopheophytin C55H70N4O6 0 881 InChI=1S/C55H69N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h17,19,21,25,27-29,34-35,39-40,57,59H,13-16,18,20,22-24,26H2,1-12H3/q-1/b31-19+,32-21+,33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t34?,35-,39?,40-/m0/s1/CRV:51-1 NA seed:cpd25563 NA MNXM18048 geranylgeranyl-chlorophyll b C55H64MgN4O6 901.439 NA seed:cpd24688 MNXM18055 gibberellin A20 methyl ester C20H26O5 0 346.4174 InChI=1S/C20H26O5/c1-11-9-18-10-19(11,23)8-5-12(18)20-7-4-6-17(2,16(22)25-20)14(20)13(18)15(21)24-3/h12-14,23H,1,4-10H2,2-3H3/t12-,13-,14-,17-,18+,19+,20-/m1/s1 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(=O)OC)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O chebi:73257 SXJSUTBDMIRVGQ-HOWNIQBVSA-N MNXM18056 O-methyl gibberellin A34 C20H26O6 0 362.4168 InChI=1S/C20H26O6/c1-9-6-19-7-10(9)4-5-12(19)20-8-11(21)15(22)18(2,17(24)26-20)14(20)13(19)16(23)25-3/h10-15,21-22H,1,4-8H2,2-3H3/t10-,11+,12-,13-,14-,15+,18+,19+,20-/m1/s1 [H][C@@]12C[C@]3(CC1=C)[C@@H](C(=O)OC)[C@]1([H])[C@@]4(C)[C@@H](O)[C@@H](O)C[C@@]1(OC4=O)[C@]3([H])CC2 chebi:73260 KWOJOQRTFRJBKX-KXHHBJJGSA-N MNXM18057 O-methyl gibberellin A4 C20H26O5 0 346.4174 InChI=1S/C20H26O5/c1-10-8-19-9-11(10)4-5-12(19)20-7-6-13(21)18(2,17(23)25-20)15(20)14(19)16(22)24-3/h11-15,21H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15-,18-,19+,20-/m1/s1 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(=O)OC)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O chebi:73252 XBDTWBSMNXMGIJ-ZTVWUKKDSA-N MNXM18058 O-methyl gibberellin A9 C20H26O4 0 330.418 InChI=1S/C20H26O4/c1-11-9-19-10-12(11)5-6-13(19)20-8-4-7-18(2,17(22)24-20)15(20)14(19)16(21)23-3/h12-15H,1,4-10H2,2-3H3/t12-,13-,14-,15-,18-,19+,20-/m1/s1 [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(=O)OC)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O chebi:73256 GKRMJALKMNRHGF-WARWBDHMSA-N MNXM18060 ginsenoside Rb2 C53H90O22 0 1079.2685 InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1 [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O chebi:77152 NODILNFGTFIURN-GZPRDHCNSA-N MNXM18062 ginsenoside Rc C53H90O22 0 1079.2685 InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1 [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O chebi:77154 JDCPEKQWFDWQLI-LUQKBWBOSA-N MNXM18064 (20S)-ginsenoside Rh2 C36H62O8 0 622.8727 InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C chebi:77147 CKUVNOCSBYYHIS-IRFFNABBSA-N MNXM18067 Glc-EGF-like-domain NA seed:cpd27151 MNXM18069 Glc-Man9-GlcNAcs NA seed:cpd27153 MNXM18071 Glc2Man9GlcNAc2 C81H135N2O67 -1 2208.9123 InChI=1S/C81H136N2O67/c1-15(95)82-30-43(108)59(26(12-94)138-69(30)141-58-25(11-93)128-68(123)29(42(58)107)83-81(124)125)142-76-57(122)63(146-79-67(50(115)37(102)21(7-89)136-79)150-80-66(49(114)36(101)22(8-90)137-80)149-75-56(121)61(39(104)24(10-92)133-75)144-74-55(120)60(38(103)23(9-91)132-74)143-71-51(116)44(109)31(96)16(2-84)129-71)41(106)28(140-76)13-126-70-54(119)62(145-78-65(48(113)35(100)20(6-88)135-78)148-73-53(118)46(111)33(98)18(4-86)131-73)40(105)27(139-70)14-127-77-64(47(112)34(99)19(5-87)134-77)147-72-52(117)45(110)32(97)17(3-85)130-72/h16-80,83-94,96-123H,2-14H2,1H3,(H,82,95)(H,124,125)/p-1/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25?,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49?,50+,51-,52+,53+,54+,55-,56?,57+,58?,59?,60+,61?,62+,63+,64+,65+,66?,67?,68?,69?,70+,71-,72-,73-,74-,75-,76+,77+,78-,79-,80-/m1/s1 [H]C1(O)OC([H])(CO)C([H])(OC2([H])O[C@]([H])(CO)C([H])(O[C@]3([H])O[C@]([H])(CO[C@@]4([H])O[C@]([H])(CO[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@@]5([H])O)C4([H])O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])[NH+]=C(C)[O-])[C@]([H])(O)[C@@]1([H])NC([O-])=O seed:cpd24097 WOMWJXMMBBXOSE-RRGLVIGNSA-M MNXM18076 GlcA-n-3-O-sulfoGlcNS NA seed:cpd27155 MNXM18077 GlcA-n-6-O-sulfoGlcNS NA seed:cpd27156 MNXM18091 Gncore1 C22H37N2O15X 0 NA bigg:gncore1 MNXM18092 Gncore2 C30H50N3O20X 0 NA bigg:gncore2 MNXM18094 GlcNac-fucosylated-proteins NA seed:cpd27158 MNXM18095 alpha-N-Acetyl-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-xylosylproteoglycan C35H54N3O28R2 -1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](OC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C([O-])=O chebi:80007 MNXM18104 Glcalpha1-3Man C12H22O11 0 342.2965 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11+,12-/m1/s1 [H][C@]1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O seed:cpd23933 QIGJYVCQYDKYDW-ZINHCKEWSA-N MNXM18111 GLNT NA seed:cpd16224 MNXM18116 L-glutamyl-L-glutamate C10H14N2O7 -2 274.2285 InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-2/t5-,6-/m0/s1 [NH3+][C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O metacyc:CPD-13219 KOSRFJWDECSPRO-WDSKDSINSA-L MNXM18117 Glu-Leu C11H19N2O5 -1 259.2795 InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-10(16)7(12)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/p-1/t7-,8-/m0/s1 CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCC([O-])=O)C([O-])=O chebi:73506 YBAFDPFAUTYYRW-YUMQZZPRSA-M MNXM18118 Glu-plasminogens NA seed:cpd27161 MNXM18119 Gluc-Glycosyl-Hydroxymethylcytosine-DNAs NA seed:cpd27162 MNXM18123 D-glucaro-1,5-lactone C6H7O7 -1 191.1161 InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4-/m0/s1 O[C@H]1[C@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O chebi:83384 YLKFQNUGXOLRNI-QDQPNEQZSA-M MNXM18125 4-pentenylglucosinolate C12H20NO9S2 -1 386.419 InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/p-1/b13-8+/t7-,9-,10+,11-,12+/m1/s1 OC[C@H]1O[C@@H](S\C(CCCC=C)=N\OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O metacyc:CPDQT-422 XMJFVIGTHMOGNZ-KALKGZTMSA-M MNXM18126 Coroloside C35H53O12 -1 665.7887 InChI=1S/C35H53O12/c1-17-31(47-32-30(41)29(40)28(39)25(15-36)46-32)24(37)14-27(44-17)45-20-6-9-33(2)19(13-20)4-5-23-22(33)7-10-34(3)21(8-11-35(23,34)42)18-12-26(38)43-16-18/h12,16-17,19-25,27-32,36-37,39-42H,4-11,13-15H2,1-3H3/q-1 CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)c2cc(=O)o[cH-]2)C1 hmdb:HMDB33703 HCIRPGPMDIPIMN-UHFFFAOYSA-N MNXM18131 GLUCOSAMINYL-14-ETCETERA-MANNOSYL-R NA seed:cpd27105 MNXM18133 (N-Acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N-acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl-R C34H57N2O26R 0 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O chebi:289 MNXM18136 Glc3man C24H42O21 0 NA bigg:glc3man NA MNXM18148 Glucuronoarabinoxylan-Oligosaccharides NA seed:cpd27172 MNXM18149 glucuronoarabinoxylans chebi:24300 MNXM18150 Glucuronosylated-Glucuronoside-Acceptors NA seed:cpd27174 MNXM18151 Glucuronosyletoposide C35H39O19 -1 763.6733 InChI=1S/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,30-31,34-40H,8-10H2,1-3H3,(H,41,42)/p-1/t11-,15+,20-,21-,22+,23+,24+,25-,26-,27-,28-,30-,31+,34+,35-/m1/s1 [H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(OC)c1)c1cc3OCOc3cc1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O chebi:5427 URCVASXWNJQAEH-HDWVWLDDSA-M MNXM18152 Glucuronoxylan-Oligosaccharides NA seed:cpd27175 MNXM18160 glutaramic acid C5H8NO3 -1 130.1225 InChI=1S/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)/p-1 NC(=O)CCCC([O-])=O chebi:24326 GTFMAONWNTUZEW-UHFFFAOYSA-M MNXM18161 GASSH C10H18N4O5S2 0 338.404 InChI=1S/C10H18N4O5S2/c11-5(10(18)19)1-2-8(16)14-6(4-21-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19) [NH3+]C(CCC([O-])=[NH+]C(CSS)C([O-])=[NH+]CC([O-])=[NH2+])C([O-])=O seed:cpd24631 BGNRTMCCDBRFLL-UHFFFAOYSA-N MNXM18175 glycerophosphatidyl-D-myo-inositol 0 NA seed:cpd16805 MNXM18177 glycinamide C2H7N2O 1 75.0892 InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)/p+1 NC(=O)C[NH3+] chebi:42843 BEBCJVAWIBVWNZ-UHFFFAOYSA-O MNXM18182 glycogen(n-1)branch C24H42O21 0 666 NA seed:cpd15301 MNXM18183 glycogen(n-2) NA seed:cpd16179 MNXM18184 glycogen(n-m) NA seed:cpd16178 MNXM18195 [Glycogen-synthase D] NA seed:cpd12268 MNXM18196 [Glycogen-synthase I] NA seed:cpd12269 MNXM18216 Glycoprotein-Asn-oligosaccharides NA seed:cpd27187 MNXM18217 Glycoprotein phospho-D-mannose C34H56N5O26P -2 981.8012 InChI=1S/C34H58N5O26P/c1-9(43)36-12(30(35)54)4-17(46)39-31-18(37-10(2)44)21(48)27(13(5-40)59-31)63-32-19(38-11(3)45)22(49)28(14(6-41)60-32)64-34-26(53)24(51)29(15(7-42)61-34)65-33-25(52)23(50)20(47)16(62-33)8-58-66(55,56)57/h12-16,18-29,31-34,40-42,47-53H,4-8H2,1-3H3,(H2,35,54)(H,36,43)(H,37,44)(H,38,45)(H,39,46)(H2,55,56,57)/p-2/t12-,13+,14+,15+,16+,18+,19+,20+,21+,22+,23-,24+,25-,26-,27+,28+,29+,31?,32-,33-,34-/m0/s1 [H][C@@](CC([O-])=[NH+]C1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@]4([H])O[C@]([H])(COP([O-])([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]4([H])O)[C@]([H])(O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])[NH+]=C(C)[O-])[C@]([H])(O)[C@@]1([H])[NH+]=C(C)[O-])([NH+]=C(C)[O-])C([O-])=[NH2+] seed:cpd02486 HCAJSENPKKZRLZ-RHHZGMGSSA-L MNXM18249 glycyl-AMP C12H17N6O8P 0 404.2725 InChI=1S/C12H17N6O8P/c13-1-6(19)26-27(22,23)24-2-5-8(20)9(21)12(25-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2,13H2,(H,22,23)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)C[NH3+])[C@@H](O)[C@H]1O chebi:42626 HROXHMRQKGGIFT-JJNLEZRASA-N MNXM18256 N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester C19H29N7O10P -1 546.4488 InChI=1S/C19H30N7O10P/c1-9(27)23-10(18(31)34-2)5-3-4-6-22-37(32,33)35-7-11-13(28)14(29)17(36-11)26-8-21-12-15(26)24-19(20)25-16(12)30/h8,10-11,13-14,17,28-29H,3-7H2,1-2H3,(H,23,27)(H2,22,32,33)(H3,20,24,25,30)/p-1/t10-,11+,13+,14+,17+/m0/s1 COC(=O)[C@H](CCCCNP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)NC(C)=O chebi:64853 CFNHKQLBSCCNGG-YRGUDCOPSA-M MNXM18258 Goodpasture-antigen-binding-protein NA seed:cpd27192 MNXM18259 Goodpasture-antigen-binding-protein-P NA seed:cpd27193 MNXM18262 gossypol-6,6'-dimethyl ether C32H34O8 0 546.6076 InChI=1S/C32H34O8/c1-13(2)22-18-9-15(5)24(30(38)27(18)20(12-34)29(37)31(22)39-7)26-16(6)25-17(10-21(26)35)19(11-33)28(36)32(40-8)23(25)14(3)4/h9-14,35-38H,1-8H3 COc1c(O)c(C=O)c2c(O)c(c(C)cc2c1C(C)C)-c1c(O)cc2c(C=O)c(O)c(OC)c(C(C)C)c2c1C seed:cpd25718 UFXIRFJKOAVGEP-UHFFFAOYSA-N MNXM18268 Gram negative cell wall C20H30O 0 286 NA seed:cpd16489 MNXM18269 Gram positive cell wall C20H28O2 0 300 NA seed:cpd16490 MNXM18271 gramine C11H15N2 1 175.2497 InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3/p+1 C[NH+](C)Cc1c[nH]c2ccccc12 chebi:136516 OCDGBSUVYYVKQZ-UHFFFAOYSA-O MNXM18273 gtca1-45_BS C151H300N2O240P46 -46 7406 NA seed:cpd11442 MNXM18274 gtca2-45_BS C286H523N47O284P46 -46 10583 NA seed:cpd11443 MNXM18275 gtca3-45_BS C421H748N2O464P46 -46 14678 NA seed:cpd11444 MNXM18285 guanosine 2'-monophosphate C10H12N5O8P -2 361.2058 InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP([O-])([O-])=O chebi:74604 WTIFIAZWCCBCGE-UUOKFMHZSA-L MNXM18286 guanosine 5'-[gamma-thio]triphosphate C10H12N5O13P3S -4 535.216 InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=S)[C@@H](O)[C@H]1O chebi:43000 XOFLBQFBSOEHOG-UUOKFMHZSA-J MNXM18289 a guanosine2922 in 27S pre-rRNA C10H11N5O11P2R2 -2 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)O*)[C@@H](OP([O-])(=O)O*)[C@H]1O metacyc:Guanosine-2922-in-27S-pre-rRNA MNXM18294 gypsogenate-28-beta-D-glucoside C36H55O10 -1 647.8164 InChI=1S/C36H56O10/c1-31(2)13-15-36(30(44)46-28-27(41)26(40)25(39)21(18-37)45-28)16-14-33(4)19(20(36)17-31)7-8-22-32(3)11-10-24(38)35(6,29(42)43)23(32)9-12-34(22,33)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/p-1/t20?,21?,22?,23?,24-,25+,26-,27-,28?,32+,33+,34+,35-,36-/m0/s1 [H][C@]1(O)CC[C@@]2(C)C([H])(CC[C@]3(C)C2([H])CC=C2C4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)OC2([H])OC([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O)[C@]1(C)C([O-])=O seed:cpd25697 OKQLTVHTONLCTA-DLFRIZOCSA-M MNXM18296 gypsogenin-28-beta-D-glucoside C36H56O9 0 632.8244 InChI=1S/C36H56O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,19,21-29,37,39-42H,8-18H2,1-6H3/t21?,22?,23?,24?,25-,26+,27-,28-,29?,32-,33-,34+,35+,36-/m0/s1 [H][C@]1(O)CC[C@@]2(C)C([H])(CC[C@]3(C)C2([H])CC=C2C4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)OC2([H])OC([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O)[C@]1(C)C=O seed:cpd25695 JGTHNRAJDIUMIQ-XKSKYZNJSA-N MNXM18301 H-M-glutaryl-CoA-reductase-phosphates NA seed:cpd27206 MNXM18302 H-M-glutaryl-CoA-reductases NA seed:cpd27207 MNXM18306 haloacetic acid C2H2O2R -1 [O-]C(=O)C* chebi:16277 MNXM18307 Harderoporphyrinogen C35H39N4O6 -3 611.709 InChI=1S/C35H42N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,29-31,39H,1,7-16H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)/p-3 CC1=C(CCC([O-])=O)C2Cc3[nH]c(CC4N=C(CC5=NC(CC1=N2)C(C=C)=C5C)C(C)=C4CCC([O-])=O)c(CCC([O-])=O)c3C hmdb:HMDB02160 QTGZHJUSEYHULR-UHFFFAOYSA-K MNXM18308 deltaH NA seed:cpd27228 MNXM18312 Hederagenin-Monoglucosides NA seed:cpd27229 MNXM18313 HB1 C26H31O5 -1 423.5219 InChI=1S/C26H32O5/c1-13(2)8-9-16-15(5)10-11-26(6)21(16)23(29)19-17(12-27)22(28)24(31-7)18(14(3)4)20(19)25(26)30/h8,10,12,14,16,21,28H,9,11H2,1-7H3/p-1 COc1c([O-])c(C=O)c2C(=O)C3C(CC=C(C)C)C(C)=CCC3(C)C(=O)c2c1C(C)C seed:cpd25815 JIBJRIUIIPXXGN-UHFFFAOYSA-M MNXM18314 HB2 C26H31O5 -1 423.5219 InChI=1S/C26H32O5/c1-14(2)8-7-9-16-10-11-26(5)18(12-16)23(29)20-17(13-27)22(28)24(31-6)19(15(3)4)21(20)25(26)30/h8,10,13,15,18,28H,7,9,11-12H2,1-6H3/p-1 COc1c([O-])c(C=O)c2C(=O)C3CC(CCC=C(C)C)=CCC3(C)C(=O)c2c1C(C)C seed:cpd25816 FGQZFAWOAMMXKN-UHFFFAOYSA-M MNXM18315 HB3 C26H31O5 -1 423.5219 InChI=1S/C26H32O5/c1-14(2)8-7-9-16-10-11-18-23(29)20-17(13-27)22(28)24(31-6)19(15(3)4)21(20)25(30)26(18,5)12-16/h8,10,13,15,18,28H,7,9,11-12H2,1-6H3/p-1 COc1c([O-])c(C=O)c2C(=O)C3CC=C(CCC=C(C)C)CC3(C)C(=O)c2c1C(C)C seed:cpd25817 YAHBSDIPFPMSAO-UHFFFAOYSA-M MNXM18316 HB4 C26H31O5 -1 423.5219 InChI=1S/C26H32O5/c1-13(2)8-10-17-15(5)9-11-18-23(29)20-16(12-27)22(28)24(31-7)19(14(3)4)21(20)25(30)26(17,18)6/h8-9,12,14,17-18,28H,10-11H2,1-7H3/p-1 COc1c([O-])c(C=O)c2C(=O)C3CC=C(C)C(CC=C(C)C)C3(C)C(=O)c2c1C(C)C seed:cpd25818 LTDXHSVIDXPYBK-UHFFFAOYSA-M MNXM18317 HH1 C25H29O5 -1 409.4953 InChI=1S/C25H30O5/c1-12(2)7-8-15-14(5)9-10-25(6)20(15)22(28)18-16(11-26)21(27)23(29)17(13(3)4)19(18)24(25)30/h7,9,11,13,15,20,27,29H,8,10H2,1-6H3/p-1 CC(C)c1c(O)c([O-])c(C=O)c2C(=O)C3C(CC=C(C)C)C(C)=CCC3(C)C(=O)c12 seed:cpd25811 FMJIKKXSIVRJGO-UHFFFAOYSA-M MNXM18318 HH2 C25H29O5 -1 409.4953 InChI=1S/C25H30O5/c1-13(2)7-6-8-15-9-10-25(5)17(11-15)22(28)19-16(12-26)21(27)23(29)18(14(3)4)20(19)24(25)30/h7,9,12,14,17,27,29H,6,8,10-11H2,1-5H3/p-1 CC(C)c1c(O)c([O-])c(C=O)c2C(=O)C3CC(CCC=C(C)C)=CCC3(C)C(=O)c12 seed:cpd25812 BSQZWSGAKJSBOZ-UHFFFAOYSA-M MNXM18319 HH3 C25H29O5 -1 409.4953 InChI=1S/C25H30O5/c1-13(2)7-6-8-15-9-10-17-22(28)19-16(12-26)21(27)23(29)18(14(3)4)20(19)24(30)25(17,5)11-15/h7,9,12,14,17,27,29H,6,8,10-11H2,1-5H3/p-1 CC(C)c1c(O)c([O-])c(C=O)c2C(=O)C3CC=C(CCC=C(C)C)CC3(C)C(=O)c12 seed:cpd25813 YCZAHJSVHOSXPX-UHFFFAOYSA-M MNXM18320 HH4 C25H29O5 -1 409.4953 InChI=1S/C25H30O5/c1-12(2)7-9-16-14(5)8-10-17-22(28)19-15(11-26)21(27)23(29)18(13(3)4)20(19)24(30)25(16,17)6/h7-8,11,13,16-17,27,29H,9-10H2,1-6H3/p-1 CC(C)c1c(O)c([O-])c(C=O)c2C(=O)C3CC=C(C)C(CC=C(C)C)C3(C)C(=O)c12 seed:cpd25814 PHFQEHPMSYAMIH-UHFFFAOYSA-M MNXM18321 helper-component-proteinease NA seed:cpd28496 MNXM18329 Hemozoin C272H240Fe8N32O32 4915.859 NA seed:cpd23055 MNXM18331 heparan sulfate proteoglycan chebi:24499 MNXM18334 Heparan-Glc-N-3-6-trisulfate NA seed:cpd27231 MNXM18335 Heparan-sulfate-D-glucosaminides NA seed:cpd27239 MNXM18338 heparin glucosamine 3-O-sulfate chebi:28491 MNXM18346 heptadecanal C17H34O 0 254 NA seed:cpd15610 MNXM18347 1-Heptanol C7H16O 0 116.2013 InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3 CCCCCCCO chebi:43003 BBMCTIGTTCKYKF-UHFFFAOYSA-N MNXM18349 heptosyl-Kdo2-lipid IVA C91H160N2O43P2 -6 2032.1825 InChI=1S/C91H166N2O43P2/c1-5-9-13-17-21-25-29-33-37-41-56(97)45-67(105)92-71-83(128-69(107)47-58(99)43-39-35-31-27-23-19-15-11-7-3)74(110)65(126-86(71)136-138(121,122)123)54-124-85-72(93-68(106)46-57(98)42-38-34-30-26-22-18-14-10-6-2)84(129-70(108)48-59(100)44-40-36-32-28-24-20-16-12-8-4)82(135-137(118,119)120)66(127-85)55-125-90(88(114)115)50-64(132-91(89(116)117)49-60(101)73(109)79(133-91)62(103)52-95)81(80(134-90)63(104)53-96)131-87-77(113)75(111)76(112)78(130-87)61(102)51-94/h56-66,71-87,94-104,109-113H,5-55H2,1-4H3,(H,92,105)(H,93,106)(H,114,115)(H,116,117)(H2,118,119,120)(H2,121,122,123)/p-6/t56-,57-,58-,59-,60?,61+,62?,63-,64-,65-,66-,71-,72-,73?,74-,75+,76+,77+,78?,79?,80-,81-,82-,83-,84-,85-,86-,87?,90-,91?/m1/s1 [H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(OC4(CC([H])(O)C([H])(O)C([H])(O4)C([H])(O)CO)C([O-])=O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC(=O)C[C@]([H])(O)CCCCCCCCCCC)[C@@]2([H])[NH+]=C([O-])C[C@]([H])(O)CCCCCCCCCCC)O[C@]([H])(OP([O-])([O-])=O)[C@]1([H])[NH+]=C([O-])C[C@]([H])(O)CCCCCCCCCCC seed:cpd27213 MLJZTFUCNAYCPC-FABIGJLNSA-H MNXM18350 herniarin C10H8O3 0 176.1687 InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3 COc1ccc2ccc(=O)oc2c1 chebi:5679 LIIALPBMIOVAHH-UHFFFAOYSA-N MNXM18356 p-nitrophenyl palmitate C22H35NO4 0 377.5176 InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)27-21-18-16-20(17-19-21)23(25)26/h16-19H,2-15H2,1H3 CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O chebi:85645 LVZSQWIWCANHPF-UHFFFAOYSA-N MNXM18357 3-Hexanone C6H12O 0 100.1589 InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3 CCCC(=O)CC chebi:89891 PFCHFHIRKBAQGU-UHFFFAOYSA-N MNXM18358 hexan-1-ol C6H14O 0 102.1748 InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 CCCCCCO chebi:87393 ZSIAUFGUXNUGDI-UHFFFAOYSA-N MNXM18462 His-tRNA-2-O-MeAdenosine4 NA seed:cpd27250 MNXM18463 His-tRNA-Adenosine4 NA seed:cpd27251 MNXM18465 hispidol C15H10O4 0 254.2375 InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)7-14-15(18)12-6-5-11(17)8-13(12)19-14/h1-8,16-17H/b14-7- Oc1ccc(\C=C2/Oc3cc(O)ccc3C2=O)cc1 chebi:5731 KEZLDSPIRVZOKZ-AUWJEWJLSA-N MNXM18503 Histone-L-arginines NA seed:cpd27252 MNXM18504 Histone-N-o-methyl-arginines NA seed:cpd27253 MNXM18506 2-(2-hydroxy-7-methoxy-1,4-benzoxazin-3-one)-beta-D-glucopyranose C16H21NO10 0 387.3386 InChI=1S/C16H21NO10/c1-23-7-3-4-8-9(5-7)25-16(14(22)17(8)24-2)27-15-13(21)12(20)11(19)10(6-18)26-15/h3-5,10-13,15-16,18-21H,6H2,1-2H3/t10-,11-,12+,13-,15?,16?/m1/s1 [H]C1(OC2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)Oc2cc(OC)ccc2N(OC)C1=O seed:cpd24637 UOASSFRPBORTCT-JEBCWQFKSA-N MNXM18507 HMG-CoA-reductase-NADPH-kinases NA seed:cpd27219 MNXM18525 Holo-CO-dehydrogenases NA seed:cpd27258 MNXM18526 Holo-malonate-decarboxylases NA seed:cpd27259 MNXM18527 Holo-[methylmalonyl-CoA-carboxyltransferase] C17H27N5O4R2S 0 NA seed:cpd12591 MNXM18528 cytochrome c chebi:18070 MNXM18532 homoisoalliin C7H13NO3S 0 191.248 InChI=1S/C7H13NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h3-4,6H,2,5,8H2,1H3,(H,9,10)/b4-3+/t6-,12?/m0/s1 CC\C=C\S(=O)C[C@H]([NH3+])C([O-])=O metacyc:CPD-13604 SNXJMSVHWSIWAN-DAWATQQYSA-N MNXM18540 hordatine A C28H40N8O4 2 552.6673 InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/p+2/b12-6+/t24-,25+/m0/s1 NC(=[NH2+])NCCCCNC(=O)\C=C\c1ccc2O[C@@H]([C@@H](C(=O)NCCCCNC(N)=[NH2+])c2c1)c1ccc(O)cc1 chebi:5762 KVYNYRIOAYQBFK-AIIPJEMGSA-P MNXM18572 humulone C21H28O5 -2 360.4451 InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/p-2/t21-/m1/s1 CC(C)CC(=O)C1=C([O-])C(CC=C(C)C)=C([O-])[C@](O)(CC=C(C)C)C1=O chebi:5769 VMSLCPKYRPDHLN-OAQYLSRUSA-L MNXM18575 hyaluronate beta1,4 oligosaccharide C14H22NO12 -1 396.3245 InChI=1S/C14H23NO12/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)27-10-8(20)9(21)13(24)26-11(10)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/p-1/t4-,5-,6-,7-,8-,9-,10+,11+,13-,14+/m1/s1 [H][C@@]1(O)O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])[NH+]=C(C)[O-])[C@]([H])(O)[C@@]1([H])O seed:cpd23482 LJKKEBYAXYCTNF-GIXQJHCPSA-M MNXM18576 hyaluronate tetrasaccharide C28H42N2O23 -2 774.6338 InChI=1S/C28H44N2O23/c1-5(33)29-9-13(37)11(35)7(3-31)47-26(9)51-20-15(39)17(41)28(53-22(20)24(44)45)50-18-10(30-6(2)34)27(48-8(4-32)12(18)36)52-19-14(38)16(40)25(46)49-21(19)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/p-2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,25?,26+,27+,28-/m1/s1 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3C([O-])=O)[C@@H]2NC(C)=O)O[C@@H]1C([O-])=O metacyc:CPD-12583 UUIOBSMRTZOIBC-GFDBXWJMSA-L MNXM18580 hydratropic acid C9H9O2 -1 149.1671 InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/p-1 CC(C([O-])=O)c1ccccc1 chebi:48526 YPGCWEMNNLXISK-UHFFFAOYSA-M MNXM18594 Hydrophobic-amino-acid-esters NA seed:cpd27264 MNXM18595 AlkylR1oh C2H5OR 0 NA bigg:alkylR1oh MNXM18597 Hnifedipine C17H18N2O7 0 NA bigg:hnifedipine NA MNXM18598 7',8'-dihydro-beta,psi-carotene-3-ol C40H58O 0 554.8879 InChI=1S/C40H58O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14,16-19,21-24,26-28,38,41H,13,15,20,25,29-30H2,1-10H3/b12-11+,21-14+,22-16+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+ [H]\C(CC\C(C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)CC(O)CC1(C)C)=C(\C)CCC=C(C)C seed:cpd24784 NDQJOTBVTPZBKX-RXFXLGIUSA-N MNXM18600 hydroxybenzyl alcohol chebi:24679 MNXM18601 hydroxybupropion C13H19ClNO2 1 256.748 InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/p+1 CC([NH2+]C(C)(C)CO)C(=O)c1cccc(Cl)c1 seed:cpd24412 AKOAEVOSDHIVFX-UHFFFAOYSA-O MNXM18604 2-hydroxyoctanoate C8H15O3 -1 159.2034 InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1 CCCCCCC(O)C([O-])=O chebi:133514 JKRDADVRIYVCCY-UHFFFAOYSA-M MNXM18605 hydroxypyruvaldehyde C3H4O3 0 88.0621 InChI=1S/C3H4O3/c4-1-3(6)2-5/h1,5H,2H2 [H]C(=O)C(=O)CO chebi:46660 JLPAWRLRMTZCSF-UHFFFAOYSA-N MNXM18607 hypericin C30H14O8 -2 502.4285 InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3/p-2 Cc1cc(O)c2c3c1c1c(C)cc(O)c4c1c1c5c(c([O-])cc(O)c5c4=O)c4c([O-])cc(O)c(c4c31)c2=O chebi:5835 BTXNYTINYBABQR-UHFFFAOYSA-L MNXM18609 hypobromous acid BrO -1 95.904 InChI=1S/BrO/c1-2/q-1 [O-]Br chebi:29249 JGJLWPGRMCADHB-UHFFFAOYSA-N MNXM18610 hypoglycin B C12H17N2O5 -1 269.2743 InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7?,8-,9-/m0/s1 [H]C1(C[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O)CC1=C chebi:136292 UYDZYCPIQSRXKU-NPPUSCPJSA-M MNXM18619 I3CA NA seed:cpd16242 MNXM18623 IGFBP4 NA seed:cpd27266 MNXM18624 IGFBP5 NA seed:cpd27267 MNXM18629 III2-a-Fucosyllactotetraosylceramides NA seed:cpd27268 MNXM18635 IkB-proteins NA seed:cpd27303 MNXM18643 Immunoglobulin G glycopeptide NA seed:cpd12433 MNXM18645 Immunoglobulin-G-Glycopeptides-fragments NA seed:cpd27305 MNXM18648 Inactive-citramalate-lyases NA seed:cpd27306 MNXM18649 Inactive-lactyl-Coa-dehydratases NA seed:cpd27307 MNXM18650 cystoceva C16H10N2O2 0 262.2628 InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+ O=C1\C(Nc2ccccc12)=C1/Nc2ccccc2C1=O seed:cpd22702 COHYTHOBJLSHDF-BUHFOSPRSA-N MNXM18652 indol-3-ylmethyl-cysteine C12H14N2O2S 0 250.317 InChI=1S/C12H14N2O2S/c13-10(12(15)16)7-17-6-8-5-14-11-4-2-1-3-9(8)11/h1-5,10,14H,6-7,13H2,(H,15,16) [NH3+]C(CSCc1c[nH]c2ccccc12)C([O-])=O seed:cpd26649 MKYPFMIOAIZYTQ-UHFFFAOYSA-N MNXM18653 indol-3-ylmethyl-glutathione C19H23N4O6S -1 435.475 InChI=1S/C19H24N4O6S/c20-13(19(28)29)5-6-16(24)23-15(18(27)22-8-17(25)26)10-30-9-11-7-21-14-4-2-1-3-12(11)14/h1-4,7,13,15,21H,5-6,8-10,20H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/p-1 [NH3+]C(CCC([O-])=[NH+]C(CSCc1c[nH]c2ccccc12)C([O-])=[NH+]CC([O-])=O)C([O-])=O seed:cpd26647 LLXMBNSNAAVMLO-UHFFFAOYSA-M MNXM18654 indole alkaloid chebi:38958 MNXM18656 N-(indol-3-ylacetyl)glutaminate C15H16N3O4 -1 302.3058 InChI=1S/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)/p-1 NC(=O)CCC(NC(=O)Cc1c[nH]c2ccccc12)C([O-])=O chebi:133730 DVJIJAYHBZALOJ-UHFFFAOYSA-M MNXM18657 N-(indol-3-ylacetyl)glycine C12H11N2O3 -1 231.2279 InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)/p-1 [O-]C(=O)CNC(=O)Cc1c[nH]c2ccccc12 chebi:90332 YDXXLJMIHMIOIF-UHFFFAOYSA-M MNXM18658 IAA-Ile C16H19N2O3 -1 287.3342 InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/p-1 CCC(C)C([NH+]=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O seed:cpd22900 WPTUQMUCTTVOFW-UHFFFAOYSA-M MNXM18659 IAA-Met C15H17N2O3S -1 305.373 InChI=1S/C15H18N2O3S/c1-21-7-6-13(15(19)20)17-14(18)8-10-9-16-12-5-3-2-4-11(10)12/h2-5,9,13,16H,6-8H2,1H3,(H,17,18)(H,19,20)/p-1 CSCCC([NH+]=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O seed:cpd22901 YPMYDSHISNOZST-UHFFFAOYSA-M MNXM18660 INDOLE-3-ACETYL-POLYPEPTIDE NA seed:cpd27281 MNXM18661 IAA-Pro C15H15N2O3 -1 271.2917 InChI=1S/C15H16N2O3/c18-14(17-7-3-6-13(17)15(19)20)8-10-9-16-12-5-2-1-4-11(10)12/h1-2,4-5,9,13,16H,3,6-8H2,(H,19,20)/p-1 [O-]C(=O)C1CCCN1C(=O)Cc1c[nH]c2ccccc12 seed:cpd22904 STGVBTJKCSSKNP-UHFFFAOYSA-M MNXM18662 IAA-Trp C21H18N3O3 -1 360.3865 InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)/p-1 [O-]C(Cc1c[nH]c2ccccc12)=[NH+]C(Cc1c[nH]c2ccccc12)C([O-])=O seed:cpd22903 FOSPCYZZRVNHJS-UHFFFAOYSA-M MNXM18663 IAA-Tyr C19H17N2O4 -1 337.3498 InChI=1S/C19H18N2O4/c22-14-7-5-12(6-8-14)9-17(19(24)25)21-18(23)10-13-11-20-16-4-2-1-3-15(13)16/h1-8,11,17,20,22H,9-10H2,(H,21,23)(H,24,25)/p-1 Oc1ccc(CC([NH+]=C([O-])Cc2c[nH]c3ccccc23)C([O-])=O)cc1 seed:cpd22902 HLBLLQMXYYYBLN-UHFFFAOYSA-M MNXM18664 indole-3-butyric acid C12H12NO2 -1 202.2297 InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/p-1 [O-]C(=O)CCCc1c[nH]c2ccccc12 chebi:33070 JTEDVYBZBROSJT-UHFFFAOYSA-M MNXM18665 indole-3-butyryl-glucose C18H23NO7 0 365.3777 InChI=1S/C18H23NO7/c20-9-13-15(22)16(23)17(24)18(25-13)26-14(21)7-3-4-10-8-19-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,15-20,22-24H,3-4,7,9H2/t13-,15-,16+,17-,18+/m1/s1 OC[C@H]1O[C@@H](OC(=O)CCCc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O metacyc:CPD-12621 CIJFFKOICMQHCH-LHKMKVQPSA-N MNXM18666 compound 42539 C19H15ClNO4 -1 356.78 InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)/p-1 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC([O-])=O)c2c1 envipath:650babc9-9d68-4b73-9332-11972ca26f7b/compound/88a14e1f-0a10-4aaf-91a3-b8ff7143ef15 CGIGDMFJXJATDK-UHFFFAOYSA-M MNXM18667 indoxyl sulfate C8H6NO4S -1 212.203 InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)/p-1 [O-]S(=O)(=O)Oc1c[nH]c2ccccc12 chebi:43355 BXFFHSIDQOFMLE-UHFFFAOYSA-M MNXM18682 insulin dithiol chebi:5932 MNXM18687 Insulin-like growth factor I chebi:80343 MNXM18695 Interleukin receptor compexes with activated Shc:GRB2:GAB2 NA NA NA reactome:9076896 NA MNXM18722 iodoacetic acid C2H2IO2 -1 184.9411 InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1 [O-]C(=O)CI chebi:74571 JDNTWHVOXJZDSN-UHFFFAOYSA-M MNXM18738 IS30-Insertion-Sequences NA seed:cpd27297 MNXM18739 IS30-with-Integrated-Transposon NA seed:cpd27298 MNXM18743 Iso-C16:1 CoA C37H60N7O17P3S -4 999 NA seed:cpd15600 MNXM18744 Iso-C17:1 CoA C38H62N7O17P3S -4 1013 NA seed:cpd15602 MNXM18745 isobazzanene C15H24 0 204.3511 InChI=1S/C15H24/c1-12-7-10-15(4,11-8-12)13-6-5-9-14(13,2)3/h6-7H,5,8-11H2,1-4H3 CC1=CCC(C)(CC1)C1=CCCC1(C)C seed:cpd25106 WUOZOSFJWTXTKG-UHFFFAOYSA-N MNXM18746 Isobranched carbiolipin C6H9N2O5 -1 189 NA seed:cpd16671 MNXM18747 Isobranched phosphatidylethanolamine 0 NA seed:cpd16674 MNXM18748 Isobranched phosphatidylglycerol C21H37N2O8PRS -1 NA seed:cpd16677 MNXM18749 Isobranched, D-alanine lipoteichoic acid C17H31N2O8PRS -1 NA seed:cpd16689 MNXM18750 Isobranched, glucose lipoteichoic acid C39H73NO8P -1 714 NA seed:cpd16683 MNXM18751 Isobranched, N-acetyl-D-glucosamine lipoteichoic acid C44H82O10P -1 801 NA seed:cpd16686 MNXM18752 Isobranched, unsubstituted lipoteichoic acid C73H132O17P2 -2 1342 NA seed:cpd16680 MNXM18754 isocholate C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O chebi:87735 BHQCQFFYRZLCQQ-UXWVVXDJSA-M MNXM18755 Isocoreopsin C21H22O10 0 434.3934 InChI=1S/C21H22O10/c22-8-17-18(26)19(27)20(28)21(31-17)29-10-2-3-11-13(24)7-15(30-16(11)6-10)9-1-4-12(23)14(25)5-9/h1-6,15,17-23,25-28H,7-8H2 OCC1OC(Oc2ccc3C(=O)CC(Oc3c2)c2ccc(O)c(O)c2)C(O)C(O)C1O lipidmaps:LMPK12140067 AWENDZQUFCJISN-UHFFFAOYSA-N MNXM18757 3-aminopentanedioate C5H8NO4 -1 146.1219 InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1 [NH3+]C(CC([O-])=O)CC([O-])=O chebi:66948 BBJIPMIXTXKYLZ-UHFFFAOYSA-M MNXM18758 isoguanine C5H5N5O 0 151.1261 InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11) Nc1nc(=O)[nH]c2nc[nH]c12 chebi:62462 DRAVOWXCEBXPTN-UHFFFAOYSA-N MNXM18760 isoliquiritigenin 4'-glucoside C21H21O9 -1 417.3866 InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/p-1/b8-3+/t17-,18-,19+,20-,21?/m1/s1 [H]\C(=C(\[H])c1ccc(O)cc1)C(=O)c1ccc(OC2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)cc1[O-] seed:cpd24778 XQWFHGOIUZFQPJ-HSFGCLRNSA-M MNXM18763 isomaltotriose C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-/m0/s1 [H][C@@](O)(CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O chebi:27649 FZWBNHMXJMCXLU-BLAUPYHCSA-N MNXM18764 isopanose C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-5(22)9(24)16(34-18-15(30)13(28)11(26)8(3-21)33-18)6(23)4-31-17-14(29)12(27)10(25)7(2-20)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18+/m0/s1 [H][C@@](O)(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]([H])(O)[C@@]([H])(O)C=O chebi:30990 FOMCONPAMXXLBX-MQHGYYCBSA-N MNXM18765 7-(alpha-D-glucosyl)-N(6)-isopentenyladenine C16H23N5O5 0 365.3843 InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1 CC(C)=CCNc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12 chebi:74321 ORUWKZNXHJIZKV-HMXKMONRSA-N MNXM18770 isorhamnetin 3, 4'-bisulfate C16H9O13S2 -3 473.367 InChI=1S/C16H12O13S2/c1-26-11-4-7(2-3-10(11)28-30(20,21)22)15-16(29-31(23,24)25)14(19)13-9(18)5-8(17)6-12(13)27-15/h2-6,17-18H,1H3,(H,20,21,22)(H,23,24,25)/p-3 COc1cc(ccc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O metacyc:CPD-11018 XHPUGIGTDBEOQX-UHFFFAOYSA-K MNXM18771 Isorhamnetin 3-galactoside C22H21O12 -1 477.3955 InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/p-1 COc1cc(ccc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1OC1OC(CO)C(O)C(O)C1O lipidmaps:LMPK12112315 CQLRUIIRRZYHHS-UHFFFAOYSA-M MNXM18772 Isotetradecanoylcardiolipin (B. subtilis) C65H124O17P2 -2 1238 NA seed:cpd15796 MNXM18773 ISOTHIOCYANATES NA seed:cpd27301 MNXM18775 isovitexin 2''-O-rhamnoside C27H29O14 -1 577.5113 InChI=1S/C27H30O14/c1-9-19(32)22(35)24(37)27(38-9)41-26-23(36)20(33)16(8-28)40-25(26)18-13(31)7-15-17(21(18)34)12(30)6-14(39-15)10-2-4-11(29)5-3-10/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/p-1 CC1OC(OC2C(O)C(O)C(CO)OC2c2c([O-])cc3oc(cc(=O)c3c2O)-c2ccc(O)cc2)C(O)C(O)C1O seed:cpd22645 BGPMMCPSTAYIEL-UHFFFAOYSA-M MNXM18776 isovitexin-7-O-beta-D-glucopyrano-2''O-rhamnoside C33H39O19 -1 739.6519 InChI=1S/C33H40O19/c1-10-21(38)25(42)28(45)32(47-10)52-31-27(44)23(40)17(8-34)49-30(31)20-16(50-33-29(46)26(43)22(39)18(9-35)51-33)7-15-19(24(20)41)13(37)6-14(48-15)11-2-4-12(36)5-3-11/h2-7,10,17-18,21-23,25-36,38-46H,8-9H2,1H3/p-1 CC1OC(OC2C(O)C(O)C(CO)OC2c2c(OC3OC(CO)C(O)C(O)C3O)cc3oc(cc(=O)c3c2[O-])-c2ccc(O)cc2)C(O)C(O)C1O seed:cpd22646 VSBVKAXEWZFVPV-UHFFFAOYSA-M MNXM18777 isovitexin-7-O-xyloside C26H27O14 -1 563.4847 InChI=1S/C26H28O14/c27-7-16-20(32)22(34)23(35)25(39-16)18-15(40-26-24(36)19(31)12(30)8-37-26)6-14-17(21(18)33)11(29)5-13(38-14)9-1-3-10(28)4-2-9/h1-6,12,16,19-20,22-28,30-36H,7-8H2/p-1 OCC1OC(C(O)C(O)C1O)c1c(OC2OCC(O)C(O)C2O)cc2oc(cc(=O)c2c1[O-])-c1ccc(O)cc1 seed:cpd22647 YWTMOKNFGZQLRN-UHFFFAOYSA-M MNXM18779 Isowillardiine C7H9N3O4 0 199.1641 InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)/t4-/m0/s1 [NH3+][C@@H](Cn1c(=O)cc[nH]c1=O)C([O-])=O chebi:6072 AZSWUZQIIMMKOZ-BYPYZUCNSA-N MNXM18781 BE 13793C C20H10N3O4 -1 356.3116 InChI=1S/C20H10N3O4/c24-7-1-2-9-12(4-7)22-19-15(9)16-11(6-21-20(16)27)14-10-3-8(25)5-13(26)17(10)23-18(14)19/h3-6,22,24H,1-2H2/q-1 OC1=Cc2[nH]c3c4nc5c(cc(=O)[cH-]c5=O)c4c4cnc(=O)c4c3c2CC1 seed:cpd23090 JTEXRJMHQADCOM-UHFFFAOYSA-N MNXM18782 ED 110 C26H20N3O9 -1 518.4522 InChI=1S/C26H20N3O9/c30-6-15-22(34)23(35)24(36)25(38-15)9-3-8-12(4-13(9)32)28-21-17(8)18-11(5-27-26(18)37)16-10-1-7(31)2-14(33)19(10)29-20(16)21/h1-2,4-5,9,15,22-25,28,30,32,34-36H,3,6H2/q-1/t9?,15-,22-,23+,24-,25+/m1/s1 [H][C@]1(CO)O[C@@]([H])(C2([H])Cc3c(C=C2O)[nH]c2c4nc5c(cc(=O)[cH-]c5=O)c4c4cnc(=O)c4c32)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd23091 MKYVNBAPNYXFRZ-FKKAOLSPSA-N MNXM18784 Jasmonoyl-ACCs C16H22NO4 -1 292.3507 InChI=1S/C16H23NO4/c1-2-3-4-5-12-11(6-7-13(12)18)10-14(19)17-16(8-9-16)15(20)21/h3-4,11-12H,2,5-10H2,1H3,(H,17,19)(H,20,21)/p-1/b4-3- [H]\C(CC)=C(/[H])CC1C(CC([O-])=[NH+]C2(CC2)C([O-])=O)CCC1=O seed:cpd27319 TVRBFBSVUYCAKT-ARJAWSKDSA-M MNXM18785 Jasmonoyl-Glutamines C17H26N2O5 0 338.3987 InChI=1S/C17H26N2O5/c1-2-3-4-5-12-11(6-8-14(12)20)10-16(22)19-15(21)9-7-13(18)17(23)24/h3-4,11-13H,2,5-10,18H2,1H3,(H,23,24)(H,19,21,22)/b4-3- [H]\C(CC)=C(/[H])CC1C(CC(=O)N=C(O)CCC([NH3+])C([O-])=O)CCC1=O seed:cpd27320 OBQVMVQCAPAAPR-ARJAWSKDSA-N MNXM18786 Jasmonoyl-Isoleucines C18H28NO4 -1 322.4198 InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-1/b7-6- [H]\C(CC)=C(/[H])CC1C(CC([O-])=[NH+]C(C(C)CC)C([O-])=O)CCC1=O seed:cpd27321 IBZYPBGPOGJMBF-SREVYHEPSA-M MNXM18787 Jasmonoyl-Leucines C18H28NO4 -1 322.4198 InChI=1S/C18H29NO4/c1-4-5-6-7-14-13(8-9-16(14)20)11-17(21)19-15(18(22)23)10-12(2)3/h5-6,12-15H,4,7-11H2,1-3H3,(H,19,21)(H,22,23)/p-1/b6-5- [H]\C(CC)=C(/[H])CC1C(CC([O-])=[NH+]C(CC(C)C)C([O-])=O)CCC1=O seed:cpd27322 BDUIIOHQSYPXRT-WAYWQWQTSA-M MNXM18788 Jasmonoyl-Phenylalanines C21H26NO4 -1 356.436 InChI=1S/C21H27NO4/c1-2-3-5-10-17-16(11-12-19(17)23)14-20(24)22-18(21(25)26)13-15-8-6-4-7-9-15/h3-9,16-18H,2,10-14H2,1H3,(H,22,24)(H,25,26)/p-1/b5-3- [H]\C(CC)=C(/[H])CC1C(CC([O-])=[NH+]C(Cc2ccccc2)C([O-])=O)CCC1=O seed:cpd27323 BYYWRCJZFSTRMQ-HYXAFXHYSA-M MNXM18789 Jasmonoyl-Valines C17H26NO4 -1 308.3932 InChI=1S/C17H27NO4/c1-4-5-6-7-13-12(8-9-14(13)19)10-15(20)18-16(11(2)3)17(21)22/h5-6,11-13,16H,4,7-10H2,1-3H3,(H,18,20)(H,21,22)/p-1/b6-5- [H]\C(CC)=C(/[H])CC1C(CC([O-])=[NH+]C(C(C)C)C([O-])=O)CCC1=O seed:cpd27324 LZPFFKBGBPBJAW-WAYWQWQTSA-M MNXM18796 K-252a C27H21N3O5 0 467.4727 InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1 COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 chebi:43616 KOZFSFOOLUUIGY-SOLYNIJKSA-N MNXM18797 K-252d C26H24N3O5 1 458.4853 InChI=1S/C26H23N3O5/c1-11-22(30)23(31)24(32)26(34-11)29-16-9-5-3-7-13(16)18-19-14(10-27-25(19)33)17-12-6-2-4-8-15(12)28-20(17)21(18)29/h2-9,11,22-24,26,28,30-32H,10H2,1H3,(H,27,33)/p+1/t11-,22-,23+,24+,26?/m0/s1 [H][C@@]1(C)OC([H])(n2c3ccccc3c3c4C(O)=[NH+]Cc4c4c5ccccc5[nH]c4c23)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd23126 FYQXRIMLEOPQQP-KBUURLSPSA-O MNXM18799 Kaempferol 3,7-di-O-sulfate C15H7O12S2 -3 443.341 InChI=1S/C15H10O12S2/c16-8-3-1-7(2-4-8)14-15(27-29(22,23)24)13(18)12-10(17)5-9(6-11(12)25-14)26-28(19,20)21/h1-6,16-17H,(H,19,20,21)(H,22,23,24)/p-3 Oc1ccc(cc1)-c1oc2cc(OS([O-])(=O)=O)cc([O-])c2c(=O)c1OS([O-])(=O)=O lipidmaps:LMPK12111999 CBWPMMFEOJLIPC-UHFFFAOYSA-K MNXM18801 kaempferol 3-O-rhamnoside-7-O-glucoside C27H29O15 -1 593.5107 InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)42-25-19(33)16-13(30)6-12(39-27-23(37)21(35)18(32)15(8-28)41-27)7-14(16)40-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/p-1/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1 [H][C@@]1(C)O[C@]([H])(Oc2c(oc3cc(OC4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)cc([O-])c3c2=O)-c2ccc(O)cc2)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd25006 MBLYALXOUBKFNE-SNHGZWRKSA-M MNXM18802 Kaempferol 3-O-sulfate C15H8O9S -2 364.285 InChI=1S/C15H10O9S/c16-8-3-1-7(2-4-8)14-15(24-25(20,21)22)13(19)12-10(18)5-9(17)6-11(12)23-14/h1-6,16-18H,(H,20,21,22)/p-2 Oc1ccc(cc1)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O lipidmaps:LMPK12111997 VOYLAWHADGDBIE-UHFFFAOYSA-L MNXM18803 kaempferol 7-O-glucoside C21H19O11 -1 447.3695 InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/p-1/t13-,15-,17+,19-,21?/m1/s1 [H][C@]1(CO)OC([H])(Oc2cc([O-])c3c(c2)oc(c(O)c3=O)-c2ccc(O)cc2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd25004 YPWHZCPMOQGCDQ-CXWQUDHASA-M MNXM18804 kaempferol 3-O-gentiobioside-7-O-rhamnoside C33H39O20 -1 755.6513 InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/p-1/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1 [H][C@@]1(OC[C@H]2O[C@@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc([O-])c4c3=O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:133218 QFSDWLPMRWDFID-CSNYLUTCSA-M MNXM18805 kaempferol-3-O-rhamnopyranoside-7-O-rhamnopyranoside C27H29O14 -1 577.5113 InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/p-1/t9-,10-,17-,18-,20+,21+,22+,23+,26+,27+/m0/s1 [H][C@@]1(C)O[C@]([H])(Oc2cc([O-])c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@]2([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)c3=O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd26559 PUPKKEQDLNREIM-RPSBXBBBSA-M MNXM18807 Kallikrein NA seed:cpd11941 MNXM18811 kanamycins chebi:24951 MNXM18812 ent-kauran-17,19-dioate C20H28O4 -2 332.435 InChI=1S/C20H30O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h12-15H,3-11H2,1-2H3,(H,21,22)(H,23,24)/p-2 CC12CCCC(C)(C1CCC13CC(CCC21)C(C3)C([O-])=O)C([O-])=O seed:cpd23923 HITLMPHPGUZLGI-UHFFFAOYSA-L MNXM18813 ent-kaur-15-en-17,19-dioate C20H26O4 -2 330.4191 InChI=1S/C20H28O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h11-12,14-15H,3-10H2,1-2H3,(H,21,22)(H,23,24)/p-2/t12-,14?,15?,18-,19-,20+/m1/s1 [H][C@]12C[C@@]3(CCC4([H])[C@@](C)(CCC[C@@]4(C)C3([H])CC1)C([O-])=O)C=C2C([O-])=O seed:cpd23926 YQNLDLVKFNZFTI-FMSVMPKNSA-L MNXM18816 KDO-Containing-Capsular-Polysaccharides NA seed:cpd27327 MNXM18817 KDO-lipid A C102H185N2O32P2 -5 2013.5048 InChI=1S/C102H190N2O32P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(113)129-80(66-60-54-48-42-35-29-23-17-11-5)72-90(115)133-98-92(104-86(111)71-79(65-59-53-47-41-34-28-22-16-10-4)128-87(112)67-61-55-49-43-36-30-24-18-12-6)99(131-84(96(98)135-137(120,121)122)76-127-102(101(118)119)73-81(108)93(116)95(134-102)82(109)74-105)126-75-83-94(117)97(132-89(114)70-78(107)64-58-52-46-40-33-27-21-15-9-3)91(100(130-83)136-138(123,124)125)103-85(110)69-77(106)63-57-51-45-39-32-26-20-14-8-2/h77-84,91-100,105-109,116-117H,7-76H2,1-6H3,(H,103,110)(H,104,111)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-5/t77-,78-,79-,80-,81-,82-,83-,84-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,102-/m1/s1 [H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O3)[C@]([H])(O)CO)C([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])[NH+]=C([O-])C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP([O-])([O-])=O)[C@]1([H])[NH+]=C([O-])C[C@]([H])(O)CCCCCCCCCCC seed:cpd23628 AZXYYZACAOTCLK-KZEXERDDSA-I MNXM18820 keratan 6'-sulfate chebi:18331 MNXM18821 Keratan-Gal-6S NA seed:cpd27334 MNXM18822 Keratan-galactose NA seed:cpd27335 MNXM18826 keto-meroacid-2-mycolate-ppm C95H182O15P2 -2 1624 NA seed:cpd16952 MNXM18827 keto-meroacid-3-mycolate-ppm C94H180O15P2 -2 1610 NA seed:cpd16954 MNXM18828 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine C26H28Cl2N4O4 0 531.431 InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 chebi:48339 XMAYWYJOQHXEEK-UHFFFAOYSA-N MNXM18830 dexketoprofen C16H13O3 -1 253.2732 InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/p-1/t11-/m0/s1 C[C@H](C([O-])=O)c1cccc(c1)C(=O)c1ccccc1 chebi:76128 DKYWVDODHFEZIM-NSHDSACASA-M MNXM18836 kinetin-7-N-glucoside C16H19N5O6 0 377.352 InChI=1S/C16H19N5O6/c22-5-9-11(23)12(24)13(25)16(27-9)21-7-20-15-10(21)14(18-6-19-15)17-4-8-2-1-3-26-8/h1-3,6-7,9,11-13,16,22-25H,4-5H2,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1 [H][C@]1(CO)O[C@]([H])(n2cnc3ncnc(NCc4ccco4)c23)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd24520 AXJIOWGMASZFOU-HMXKMONRSA-N MNXM18837 9-(alpha-D-glucosyl)kinetin C16H19N5O6 0 377.352 InChI=1S/C16H19N5O6/c22-5-9-11(23)12(24)13(25)16(27-9)21-7-20-10-14(18-6-19-15(10)21)17-4-8-2-1-3-26-8/h1-3,6-7,9,11-13,16,22-25H,4-5H2,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1 OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(NCc3ccco3)ncnc12 chebi:72620 OYLTWZIEBYEQGY-HMXKMONRSA-N MNXM18841 kynuramine C9H13N2O 1 165.2118 InChI=1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2/p+1 Nc1ccccc1C(=O)CC[NH3+] chebi:73472 QLPVTIQQFGWSQQ-UHFFFAOYSA-O MNXM18842 DIP C12H22O14P -1 421.269 InChI=1S/C12H23O14P/c13-1-3(15)7(19)11(8(20)4(1)16)25-27(23,24)26-12-9(21)5(17)2(14)6(18)10(12)22/h1-22H,(H,23,24)/p-1/t1-,2-,3-,4+,5-,6+,7-,8-,9+,10+,11-,12- [H][C@]1(O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(OP([O-])(=O)O[C@@]2([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O seed:cpd23613 FIIUDBCIQWHEHT-VOEMVRBLSA-M MNXM18844 1-aminopropan-2-ol C3H10NO 1 76.1171 InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1 CC(O)C[NH3+] chebi:19030 HXKKHQJGJAFBHI-UHFFFAOYSA-O MNXM18845 (S)-2-chloropropanoate C3H4ClO2 -1 107.516 InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m0/s1 C[C@H](Cl)C([O-])=O chebi:73934 GAWAYYRQGQZKCR-REOHCLBHSA-M MNXM18852 a L-5-monosubstituted hydantoin C3H3N2O2R 0 [*][C@@H]1NC(=O)NC1=O chebi:86340 MNXM18865 L-Arabinans NA seed:cpd27354 MNXM18866 L-arabinose 1-phosphate C5H9O8P -2 228.095 InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5?/m0/s1 O[C@H]1COC(OP([O-])([O-])=O)[C@H](O)[C@H]1O chebi:35423 ILXHFXFPPZGENN-HWQSCIPKSA-L MNXM18882 alpha-Asp-Leu C10H17N2O5 -1 245.2529 InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-9(15)6(11)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/p-1/t6-,7-/m0/s1 CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC([O-])=O)C([O-])=O chebi:68596 ZVDPYSVOZFINEE-BQBZGAKWSA-M MNXM18887 L-aspartyl-tRNA(asp) NA seed:cpd16183 MNXM18893 L-Cysteine-Desulfurases-with-Prosequence NA seed:cpd27356 MNXM18899 L-fucose-protein-serine NA seed:cpd27375 MNXM18905 L-glucopyranose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1 OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O chebi:37627 WQZGKKKJIJFFOK-ZZWDRFIYSA-N MNXM18908 L-Glutamyl-Peptides NA seed:cpd27364 MNXM18911 L-glyceraldehyde 3-phosphate C3H5O6P -2 168.0431 InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m1/s1 [H]C(=O)[C@@H](O)COP([O-])([O-])=O chebi:48932 LXJXRIRHZLFYRP-GSVOUGTGSA-L MNXM18914 L-idarate C6H8O8 -2 208.124 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3+,4+/m0/s1 O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O chebi:21332 DSLZVSRJTYRBFB-ORZLYADOSA-L MNXM18915 L-Iduronate 2-sulfate C6H8O10S -2 272.188 InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/p-2/t1-,2-,3+,4+,6?/m0/s1 [H]C1(O)O[C@@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])OS([O-])(=O)=O seed:cpd02004 COJBCAMFZDFGFK-HNFCZKTMSA-L MNXM18918 L-lactide C6H8O4 0 144.1253 InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3 CC1OC(=O)C(C)OC1=O seed:cpd25729 JJTUDXZGHPGLLC-UHFFFAOYSA-N MNXM18919 Leu-Tyr C15H22N2O4 0 294.3462 InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1 CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C([O-])=O chebi:73591 LHSGPCFBGJHPCY-STQMWFEESA-N MNXM18921 Leu-Leu C12H24N2O3 0 244.3306 InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1 CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C([O-])=O chebi:73531 LCPYQJIKPJDLLB-UWVGGRQHSA-N MNXM18929 L-methionylaminoacyl-tRNA chebi:16417 MNXM18941 L-proline betaine C7H13NO2 0 143.1836 InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 C[N+]1(C)CCC[C@H]1C([O-])=O chebi:35280 CMUNUTVVOOHQPW-LURJTMIESA-N MNXM18947 L-rhamnosyl-Lrhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate C32H58O13 0 NA seed:cpd17080 MNXM18954 L-talopyranose C6H12O6 0 180.1559 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m0/s1 OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O chebi:86059 WQZGKKKJIJFFOK-CGDLOXFJSA-N MNXM18955 L-threo-DHS C18H40NO2 1 302.5152 InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18-/m1/s1 [H][C@@]([NH3+])(CO)[C@]([H])(O)CCCCCCCCCCCCCCC seed:cpd23960 OTKJDMGTUTTYMP-QZTJIDSGSA-O MNXM18958 Thrnt C4H7O5 -1 NA bigg:thrnt NA MNXM18960 L-threonyl-AMP C14H20N6O9P -1 447.3177 InChI=1S/C14H21N6O9P/c1-5(21)7(15)14(24)29-30(25,26)27-2-6-9(22)10(23)13(28-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-7,9-10,13,21-23H,2,15H2,1H3,(H,25,26)(H2,16,17,18)/p-1/t5-,6-,7+,9-,10-,13-/m1/s1 C[C@@H](O)[C@H](N)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 chebi:64847 YYBNSQASHCKPHX-DWVDDHQFSA-M MNXM18962 L-thyroxine acyl beta-D-glucuronide C21H18I4NO10 -1 951.9867 InChI=1S/C21H19I4NO10/c22-8-4-7(5-9(23)13(8)27)34-17-10(24)1-6(2-11(17)25)3-12(26)20(33)36-21-16(30)14(28)15(29)18(35-21)19(31)32/h1-2,4-5,12,14-16,18,21,27-30H,3,26H2,(H,31,32)/p-1/t12-,14-,15-,16+,18-,21-/m0/s1 [H][C@](N)(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O[C@]1([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd22931 HMTFXPJOBPIOIN-DKBYMCRTSA-M MNXM18963 L-thyroxine phenolic beta-D-glucuronide C21H18I4NO10 -1 951.9867 InChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/p-1/t12-,13-,14-,15+,18-,21?/m0/s1 [H][C@]([NH3+])(Cc1cc(I)c(Oc2cc(I)c(OC3([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)c(I)c2)c(I)c1)C([O-])=O seed:cpd22929 RGHRJBIKIYUHEV-SGPDEFQSSA-M MNXM18976 L-alpha-(methylidenecyclopropyl)glycine C6H9NO2 0 127.1412 InChI=1S/C6H9NO2/c1-3-2-4(3)5(7)6(8)9/h4-5H,1-2,7H2,(H,8,9)/t4?,5-/m0/s1 [NH3+][C@@H](C1CC1=C)C([O-])=O chebi:136301 MPIZVHPMGFWKMJ-AKGZTFGVSA-N MNXM18977 labd-13-en-8alpha-,15 diol C20H38O2 0 310.5145 InChI=1S/C20H38O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h15-17,21-22H,6-14H2,1-5H3/t15?,16?,17?,19-,20+/m0/s1 [H]C(C)(CCO)CCC1([H])[C@](C)(O)CCC2([H])C(C)(C)CCC[C@]12C seed:cpd23559 MCHQEVJMCLOQAZ-YXAMPDCWSA-N MNXM18978 (Z) phenylmethanethial S-oxide C7H7OS 1 139 InChI=1S/C7H6OS/c8-9-6-7-4-2-1-3-5-7/h1-6H/q-1/CRV:8-1,9.3 NA seed:cpd23447 NA MNXM18979 lacinilene C C15H18O3 0 246.3016 InChI=1S/C15H18O3/c1-8(2)10-6-14(17)15(4,18)12-7-13(16)9(3)5-11(10)12/h5-8,16,18H,1-4H3 CC(C)C1=CC(=O)C(C)(O)c2cc(O)c(C)cc12 seed:cpd25822 JLCJSBOHWRDWQW-UHFFFAOYSA-N MNXM18980 Lact-Coa NA seed:cpd27392 MNXM19000 larger-subunit-of-tyrosine-aminotransfer NA seed:cpd28506 MNXM19004 lawsone C10H5O3 -1 173.1454 InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H/p-1 [O-]C1=CC(=O)c2ccccc2C1=O chebi:44401 CSFWPUWCSPOLJW-UHFFFAOYSA-M MNXM19006 Low-density lipoprotein L-serine C4H6N2O3R2 0 NA seed:cpd12468 MNXM19007 LDL-receptor-O-phospho-L-serine NA seed:cpd27382 MNXM19009 Pb HPb 0 208.2 InChI=1S/Pb.H [H].[Pb] seed:cpd04097 VTGDHUQFKRUPJV-UHFFFAOYSA-N MNXM19011 Lentinic acid C12H21N2O10S4 -1 481.563 InChI=1S/C12H22N2O10S4/c1-28(23,24)7-27(22)6-26(21)5-25(20)4-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h8-9H,2-7,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/p-1 CS(=O)(=O)CS(=O)CS(=O)CS(=O)CC(\[NH+]=C(/[O-])CCC([NH3+])C([O-])=O)C([O-])=O hmdb:HMDB38385 YJXVNZXKWINDJO-UHFFFAOYSA-M MNXM19012 lesquerella oil C57H102O8 0 915.415 InChI=1S/C57H102O8/c1-4-7-10-11-12-13-14-15-16-17-18-27-32-37-42-49-57(62)65-54(50-63-55(60)47-40-35-30-25-21-19-23-28-33-38-45-52(58)43-8-5-2)51-64-56(61)48-41-36-31-26-22-20-24-29-34-39-46-53(59)44-9-6-3/h12-13,15-16,33-34,38-39,52-54,58-59H,4-11,14,17-32,35-37,40-51H2,1-3H3/b13-12+,16-15+,38-33-,39-34- [H]\C(CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C([H])=C(\[H])CC(O)CCCC)OC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)=C(/[H])CC(O)CCCC seed:cpd23320 FBZUXZVZNSKVIG-XQRICNAWSA-N MNXM19014 Leu-Cys C9H18N2O3S 0 234.316 InChI=1S/C9H18N2O3S/c1-5(2)3-6(10)8(12)11-7(4-15)9(13)14/h5-7,15H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1 CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CS)C([O-])=O chebi:73582 HIZYETOZLYFUFF-BQBZGAKWSA-N MNXM19016 Leu-His C12H20N4O3 0 268.3122 InChI=1S/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1 CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O chebi:74539 XWOBNBRUDDUEEY-UWVGGRQHSA-N MNXM19017 Leu-Ile C12H24N2O3 0 244.3306 InChI=1S/C12H24N2O3/c1-5-8(4)10(12(16)17)14-11(15)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C([O-])=O chebi:74540 AZLASBBHHSLQDB-GUBZILKMSA-N MNXM19024 Leu-Phe C15H22N2O3 0 278.3468 InChI=1S/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1 CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C([O-])=O chebi:73585 KFKWRHQBZQICHA-STQMWFEESA-N MNXM19028 levibuprofen C13H17O2 -1 205.2734 InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1/t10-/m1/s1 CC(C)Cc1ccc(cc1)[C@@H](C)C([O-])=O chebi:47835 HEFNNWSXXWATRW-SNVBAGLBSA-M MNXM19035 lichenin chebi:6452 MNXM19044 ligands of SLC38A3 NA NA NA reactome:352169 NA MNXM19047 ligands of SLC6A6 NA NA NA reactome:352019 NA MNXM19064 limulus-proclotting-enzyme NA seed:cpd28508 MNXM19071 Linear DNA duplexes 2C10H17O8PR2(C5H8O5PR)n chebi:6476 MNXM19074 LneldcACP C29H51N2O8PRS -1 NA bigg:lneldcACP MNXM19075 LnlcACP C29H51N2O8PRS -1 NA bigg:lnlcACP MNXM19080 Lipid-linked oligosaccharide NA seed:cpd11725 MNXM19081 Lipid-linked-16-mannosyl-mannose-oligos NA seed:cpd27412 MNXM19082 Lipid-linked-mannosyl-oligos NA seed:cpd27413 MNXM19083 Lipid-OOH NA NA NA reactome:1222300 NA MNXM19086 lipo1-24_BS C26236H47072O25500P2400 -2400 844304 NA seed:cpd11445 MNXM19087 lipo2-24_BS C31036H54272N2400O25500P2400 -2400 942704 NA seed:cpd11446 MNXM19088 lipo3-24_BS C19036H39872N2400O18300P2400 -2400 669104 NA seed:cpd11447 MNXM19089 lipo4-24_BS C11836H23072O13500P2400 -2400 455504 NA seed:cpd11448 MNXM19091 lipophosphoglycan chebi:59681 MNXM19093 Lipoyl-[acp] C8H13OS3R 0 [*]SC(=O)CCCCC1CCSS1 chebi:80400 MNXM19102 a long-chain fatty acyl ethyl ester C3H5O2R 0 CCOC([*])=O chebi:13209 MNXM19103 longiborneol C15H26O 0 222.3663 InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-6-9-15(14,4)12(16)11(10)13/h10-12,16H,5-9H2,1-4H3 CC12CCC3C(C1O)C(C)(C)CCCC23C seed:cpd25411 MNNFKQAYXGEKFA-UHFFFAOYSA-N MNXM19104 longicyclene C15H24 0 204.3511 InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3 CC12C3CC4C(C13)C(C)(C)CCCC24C seed:cpd25409 WCEIQUQVIOGRBF-UHFFFAOYSA-N MNXM19105 Low Conductance Potassium Channel, closed NA NA NA reactome:446506 NA MNXM19106 Low Conductance Potassium Channel, open NA NA NA reactome:446512 NA MNXM19109 Lum3 C27H44O 0 NA bigg:lum3 NA MNXM19111 8-prenyl-5,7,4'-trihydroxyisoflavone C20H17O5 -1 337.3465 InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17(23)18-19(24)15(10-25-20(14)18)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3/p-1 CC(C)=CCc1c([O-])cc(O)c2c1occ(-c1ccc(O)cc1)c2=O seed:cpd24648 YGCCASGFIOIXIN-UHFFFAOYSA-M MNXM19114 luteone C20H17O6 -1 353.3459 InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3/p-1 CC(C)=CCc1c([O-])cc2occ(-c3ccc(O)cc3O)c(=O)c2c1O chebi:27917 MMPVAPMCVABQPS-UHFFFAOYSA-M MNXM19117 (6R,10R,14E,18E,23R,27R)-2,6,10-octamethyldotriaconta-14,18-diene C40H78 0 559.0473 InChI=1S/C40H78/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h21-22,33-34,37-40H,11-20,23-32H2,1-10H3/b35-21+,36-22+/t37-,38-,39+,40+/m1/s1 [H]\C(CC\C([H])=C(/C)CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C)=C(\C)CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C seed:cpd23827 JBDZFQFIKGPIRH-PQPPKSKMSA-N MNXM19118 lycorine C16H18NO4 1 288.3179 InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/p+1/t11-,14-,15+,16+/m0/s1 [H][C@@]12[NH+]3CCC1=C[C@H](O)[C@@H](O)[C@@]2([H])c1cc2OCOc2cc1C3 chebi:6601 XGVJWXAYKUHDOO-DANNLKNASA-O MNXM19120 Lys-Pro C11H22N3O3 1 244.3101 InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/p+1/t8-,9-/m0/s1 [NH3+]CCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=O chebi:74567 AIXUQKMMBQJZCU-IUCAKERBSA-O MNXM19121 [tRNA(Ile2)]-lysidine34 C15H26N5O9P(C5H8O6PR)n(C5H8O6PR)n NA seed:cpd20970 MNXM19122 Lyso-Glycosphingolipids NA seed:cpd27429 MNXM19124 lysobisphosphatidic acid chebi:60815 MNXM19131 lysylpgly_BS C4336H8572N200O1100P100 0 84104 NA seed:cpd11449 MNXM19133 3-Chlorobenzamide C7H7ClNO 1 156.589 InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)/p+1 OC(=[NH2+])c1cccc(Cl)c1 seed:cpd08540 MJTGQALMWUUPQM-UHFFFAOYSA-O MNXM19134 m-chlorohippurate C9H8ClNO3 0 213.618 InChI=1S/C9H8ClNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) OC(=[NH+]CC([O-])=O)c1cccc(Cl)c1 seed:cpd24415 ICYUIIJXZHPESK-UHFFFAOYSA-N MNXM19135 m-Tyramine C8H12NO 1 138.1864 InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2/p+1 [NH3+]CCc1cccc(O)c1 chebi:89626 GHFGJTVYMNRGBY-UHFFFAOYSA-O MNXM19188 mandelate C8H7O3 -1 151.1399 InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1 OC(C([O-])=O)c1ccccc1 chebi:25147 IWYDHOAUDWTVEP-UHFFFAOYSA-M MNXM19191 Mannose inositol P 2 ceramide ceramide 1 24C (yeast specific) C6000H11500N100O2400P200 -200 NA bigg:mip2c124_SC NA MNXM19192 Mannose inositol P 2 ceramide ceramide 1 26C (yeast specific) C6200H11900N100O2400P200 -200 NA bigg:mip2c126_SC NA MNXM19193 Mannose inositol P 2 ceramide ceramide 2 24C (yeast specific) C6000H11500N100O2500P200 -200 NA bigg:mip2c224_SC NA MNXM19194 Mannose inositol P 2 ceramide ceramide 2 26C (yeast specific) C6200H11900N100O2500P200 -200 NA bigg:mip2c226_SC NA MNXM19195 Mannose inositol P 2 ceramide ceramide 3 24C (yeast specific) C6000H11500N100O2600P200 -200 NA bigg:mip2c324_SC NA MNXM19196 Mannose inositol P 2 ceramide ceramide 3 26C (yeast specific) C6200H11900N100O2600P200 -200 NA bigg:mip2c326_SC NA MNXM19205 M(IP)2C C62H119NO26P2 -2 1357 NA seed:cpd27454 MNXM19209 Mannosyl5-N-acetyl-glucosamine2-R NA seed:cpd27493 MNXM19211 ent-13-spi-manool C20H34O 0 290.4834 InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19+,20+/m1/s1 [H][C@@]1(CC[C@@](C)(O)C=C)C(=C)CC[C@]2([H])C(C)(C)CCC[C@@]12C seed:cpd24131 CECREIRZLPLYDM-JYBIWHBTSA-N MNXM19212 manoyl oxide C20H34O 0 290.4834 InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15?,16?,18-,19-,20+/m0/s1 [H]C12CC[C@@]3(C)O[C@](C)(CCC3([H])[C@@]1(C)CCCC2(C)C)C=C seed:cpd23560 IGGWKHQYMAJOHK-NKBYQBPKSA-N MNXM19250 Mature-1L-1beta NA seed:cpd27496 MNXM19251 Mature-5S-rRNAs NA seed:cpd27497 MNXM19252 Mature-P17-Matrix NA seed:cpd27498 MNXM19259 2-beta,3-beta-Dihydroxyolean-12-ene-23,28-dioic acid C30H44O6 -2 500.6679 InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/p-2/t18?,19-,20?,21+,22-,26+,27+,28+,29+,30-/m0/s1 [H][C@]1(O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)C2([H])CC=C2C4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C([O-])=O)[C@@](C)(C([O-])=O)[C@@]1([H])O seed:cpd25701 IDGXIXSKISLYAC-ICUCBUPUSA-L MNXM19260 Medicagenate-Monoglucosides NA seed:cpd27499 MNXM19261 mediose C24H42O21 0 666.5777 InChI=1S/C24H42O21/c25-1-6-10(29)13(32)16(35)21(40-6)39-4-9-19(43-22-17(36)14(33)11(30)7(2-26)41-22)15(34)18(37)23(42-9)45-24(5-28)20(38)12(31)8(3-27)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18-,19-,20+,21+,22-,23-,24+/m1/s1 [H][C@]1(CO)O[C@@](CO)(O[C@@]2([H])O[C@]([H])(CO[C@@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O seed:cpd23438 BVEAURKQZJUQEC-DBZDMAJNSA-N MNXM19270 melezitose C18H32O16 0 504.4371 InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O chebi:6731 QWIZNVHXZXRPDR-WSCXOGSTSA-N MNXM19276 MK-10 C61H88O2 0 853.3502 InChI=1S/C61H88O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,38,40,42-44H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-12H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,53-38+,54-40+,55-44+ [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)c2ccccc2C1=O)=C(\C)CCC=C(C)C seed:cpd25793 OCQQATZYCNAKQB-UQUNHUMXSA-N MNXM19277 MK-11 C66H96O2 0 921.4672 InChI=1S/C66H96O2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)48-49-62-61(13)65(67)63-46-14-15-47-64(63)66(62)68/h14-15,26,28,30,32,34,36,38,40,42,44,46-48H,16-25,27,29,31,33,35,37,39,41,43,45,49H2,1-13H3/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-48+ [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)c2ccccc2C1=O)=C(\C)CCC=C(C)C seed:cpd25797 YYDMANIEKFAEJC-RYZSZPJESA-N MNXM19278 MK-12 C71H104O2 0 989.5843 InChI=1S/C71H104O2/c1-54(2)28-17-29-55(3)30-18-31-56(4)32-19-33-57(5)34-20-35-58(6)36-21-37-59(7)38-22-39-60(8)40-23-41-61(9)42-24-43-62(10)44-25-45-63(11)46-26-47-64(12)48-27-49-65(13)52-53-67-66(14)70(72)68-50-15-16-51-69(68)71(67)73/h15-16,28,30,32,34,36,38,40,42,44,46,48,50-52H,17-27,29,31,33,35,37,39,41,43,45,47,49,53H2,1-14H3/b55-30+,56-32+,57-34+,58-36+,59-38+,60-40+,61-42+,62-44+,63-46+,64-48+,65-52+ [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)c2ccccc2C1=O)=C(\C)CCC=C(C)C seed:cpd25796 JRQRCGAQNZQEJS-WPPIEQSHSA-N MNXM19279 MK-13 C76H112O2 0 1057.7013 InChI=1S/C76H112O2/c1-58(2)30-18-31-59(3)32-19-33-60(4)34-20-35-61(5)36-21-37-62(6)38-22-39-63(7)40-23-41-64(8)42-24-43-65(9)44-25-45-66(10)46-26-47-67(11)48-27-49-68(12)50-28-51-69(13)52-29-53-70(14)56-57-72-71(15)75(77)73-54-16-17-55-74(73)76(72)78/h16-17,30,32,34,36,38,40,42,44,46,48,50,52,54-56H,18-29,31,33,35,37,39,41,43,45,47,49,51,53,57H2,1-15H3/b59-32+,60-34+,61-36+,62-38+,63-40+,64-42+,65-44+,66-46+,67-48+,68-50+,69-52+,70-56+ [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)c2ccccc2C1=O)=C(\C)CCC=C(C)C seed:cpd25795 PZCKKEDSUIYKTM-HWRCDASFSA-N MNXM19280 menaquinone-9 C56H80O2 0 785.2332 InChI=1S/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+ CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O chebi:44147 WCRXHNIUHQUASO-UVZVDVBNSA-N MNXM19281 Mercapturonate C5H7NO3RS -1 NA seed:cpd12761 MNXM19283 mesalaminate(1-) C7H6NO3 -1 152.128 InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1 Nc1ccc(O)c(c1)C([O-])=O chebi:20551 KBOPZPXVLCULAV-UHFFFAOYSA-M MNXM19285 meso-diaminopimelic acid-(L)-D-ala C10H19N3O5 0 261.275 InChI=1S/C10H19N3O5/c1-5(9(15)16)13-8(14)6(11)3-2-4-7(12)10(17)18/h5-7H,2-4,11-12H2,1H3,(H,13,14)(H,15,16)(H,17,18) CC([NH+]=C([O-])C([NH3+])CCCC([NH3+])C([O-])=O)C([O-])=O seed:cpd23918 FYLJMEVOYGRSRL-UHFFFAOYSA-N MNXM19287 Met-His C11H18N4O3S 0 286.351 InChI=1S/C11H18N4O3S/c1-19-3-2-8(12)10(16)15-9(11(17)18)4-7-5-13-6-14-7/h5-6,8-9H,2-4,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1 CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O chebi:74703 MWAYJIAKVUBKKP-IUCAKERBSA-N MNXM19288 Met-Leu C11H22N2O3S 0 262.369 InChI=1S/C11H22N2O3S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1 CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C([O-])=O chebi:74705 PBOUVYGPDSARIS-IUCAKERBSA-N MNXM19290 Met-Met C10H20N2O3S2 0 280.407 InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1 CSCC[C@H]([NH3+])C(=O)N[C@@H](CCSC)C([O-])=O chebi:74707 ZYTPOUNUXRBYGW-YUMQZZPRSA-N MNXM19292 Met-Phe C14H20N2O3S 0 296.385 InChI=1S/C14H20N2O3S/c1-20-8-7-11(15)13(17)16-12(14(18)19)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1 CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C([O-])=O chebi:74708 HGCNKOLVKRAVHD-RYUDHWBXSA-N MNXM19295 Met-Tyr C14H20N2O4S 0 312.385 InChI=1S/C14H20N2O4S/c1-21-7-6-11(15)13(18)16-12(14(19)20)8-9-2-4-10(17)5-3-9/h2-5,11-12,17H,6-8,15H2,1H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1 CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C([O-])=O chebi:73615 PESQCPHRXOFIPX-RYUDHWBXSA-N MNXM19301 compound 613 C11H15NO2S 0 227.3 InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)/i9+2 CSc1c(C)c[14c](OC([O-])=[NH+]C)cc1C envipath:5882df9c-dae1-4d80-a40e-db4724271456/compound/0562b266-c107-458c-ae17-f19797d6bed7 YFBPRJGDJKVWAH-FOQJRBATSA-N MNXM19302 methiocarb-sulfoxide C11H15NO3S 0 241.307 InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) CNC(=O)Oc1cc(C)c(c(C)c1)S(C)=O chebi:83542 FNCMBMZOZQAWJA-UHFFFAOYSA-N MNXM19303 Racemethionine C5H11NO2S 0 149.211 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) CSCCC([NH3+])C([O-])=O hmdb:HMDB33951 FFEARJCKVFRZRR-UHFFFAOYSA-N MNXM19304 Methionine-synthase-cob-II-alamins NA seed:cpd27507 MNXM19307 methoxy-meroacid-2-mycolate-ppm C96H186O15P2 -2 1640 NA seed:cpd16962 MNXM19308 methoxy-meroacid-3-mycolate-ppm C95H184O15P2 -2 1626 NA seed:cpd16964 MNXM19309 1H-Phenalen-1-one, 2-methoxy-9-phenyl- C20H14O2 0 286.324 InChI=1S/C20H14O2/c1-22-17-12-15-9-5-8-14-10-11-16(13-6-3-2-4-7-13)19(18(14)15)20(17)21/h2-12H,1H3 COC1=Cc2cccc3ccc(-c4ccccc4)c(C1=O)c23 seed:cpd23296 NXRGWQRQXPUQSX-UHFFFAOYSA-N MNXM19311 methoxydihydrosorgoleone C23H34O3 0 358.5143 InChI=1S/C23H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25-2)19-22(26-3)23(20)24/h4,6-7,9-10,18-19,24H,1,5,8,11-17H2,2-3H3/b7-6-,10-9- COc1cc(CCCCCCC\C=C/C\C=C/CC=C)c(O)c(OC)c1 metacyc:CPD-12348 XQMKMAVTAIVPEY-HZJYTTRNSA-N MNXM19313 methyl 13-sophorosyloxydocosanoate C35H66O13 0 694.8907 InChI=1S/C35H66O13/c1-3-4-5-6-10-13-16-19-24(20-17-14-11-8-7-9-12-15-18-21-27(38)44-2)45-35-33(31(42)29(40)26(23-37)47-35)48-34-32(43)30(41)28(39)25(22-36)46-34/h24-26,28-37,39-43H,3-23H2,1-2H3/t24?,25-,26-,28-,29-,30+,31+,32-,33-,34+,35-/m1/s1 CCCCCCCCCC(CCCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:51077 NKQRPULMZRZDJA-IPORWCFUSA-N MNXM19316 N-methylacetamide C3H7NO 0 73.0938 InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5) CNC(C)=O chebi:87321 OHLUUHNLEMFGTQ-UHFFFAOYSA-N MNXM19320 methyl indole-3-carboxylate C10H9NO2 0 175.184 InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3 COC(=O)c1c[nH]c2ccccc12 chebi:65019 QXAUTQFAWKKNLM-UHFFFAOYSA-N MNXM19323 (methylsulfinyl)benzene C7H8OS 0 140.203 InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3 CS(=O)c1ccccc1 chebi:134307 JXTGICXCHWMCPM-UHFFFAOYSA-N MNXM19324 methyl red C15H14N3O2 -1 268.2911 InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/p-1/b17-16+ CN(C)c1ccc(cc1)\N=N\c1ccccc1C([O-])=O chebi:49770 CEQFOVLGLXCDCX-WUKNDPDISA-M MNXM19325 methyl sinapate C12H14O5 0 238.2366 InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+ [H]\C(=C(\[H])c1cc(OC)c(O)c(OC)c1)C(=O)OC chebi:86905 JHLPYWLKSLVYOI-SNAWJCMRSA-N MNXM19326 methyl-1,4-benzoquinol C7H10O2 0 126.1531 InChI=1S/C7H10O2/c1-5-4-6(8)2-3-7(5)9/h2-4,6-9H,1H3 CC1=CC(O)C=CC1O seed:cpd25998 LQCOHWADIZXTOZ-UHFFFAOYSA-N MNXM19327 methyl-1,4-benzoquinone C7H6O2 0 122.1213 InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3 CC1=CC(=O)C=CC1=O seed:cpd25997 VTWDKFNVVLAELH-UHFFFAOYSA-N MNXM19333 Methylated-methyl-acceptors CH3R NA seed:cpd27518 MNXM19334 Methylated-Ribosomal-Protein-L11s NA seed:cpd27516 MNXM19336 methylbenzyl alcohol chebi:25281 MNXM19337 3-hydroxy-3-methylbut-1-ene C5H10O 0 86.1323 InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3 CC(C)(O)C=C chebi:132752 HNVRRHSXBLFLIG-UHFFFAOYSA-N MNXM19338 Estragole C10H12O 0 148.2017 InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3 COc1ccc(CC=C)cc1 chebi:4867 ZFMSMUAANRJZFM-UHFFFAOYSA-N MNXM19344 methylium CH3 1 15.034 InChI=1S/CH3/h1H3/q+1 [H][C+]([H])[H] chebi:29437 JUHDUIDUEUEQND-UHFFFAOYSA-N MNXM19345 methylmercury(1+) CH3Hg 1 215.62 InChI=1S/CH3.Hg/h1H3;/q;+1 C[Hg+] chebi:49747 DBUXSCUEGJMZAE-UHFFFAOYSA-N MNXM19346 methylphosphonate CH4O3P -1 95.015 InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/p-1 CP(O)([O-])=O chebi:68684 YACKEPLHDIMKIO-UHFFFAOYSA-M MNXM19347 methylseleninic acid CH3O2Se -1 125.99 InChI=1S/CH4O2Se/c1-4(2)3/h1H3,(H,2,3)/p-1 C[Se]([O-])=O chebi:77012 UEQANLFPOFICBH-UHFFFAOYSA-M MNXM19348 Methylselenopyruvate C4H5O3Se -1 180.04 InChI=1S/C4H6O3Se/c1-8-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1 C[Se]CC(=O)C([O-])=O chebi:82049 KCHPIRYOQIGZLW-UHFFFAOYSA-M MNXM19351 methylthiolincosamide C9H20NO5S 1 254.323 InChI=1S/C9H19NO5S/c1-3(11)4(10)8-6(13)5(12)7(14)9(15-8)16-2/h3-9,11-14H,10H2,1-2H3/p+1/t3?,4?,5-,6+,7+,8+,9+/m0/s1 [H]C(C)(O)C([H])([NH3+])[C@@]1([H])O[C@]([H])(SC)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O seed:cpd24080 AEEIMWYSDWZKAT-CAAMARSGSA-O MNXM19352 4-hydroxy-4-methyl-2-oxanone C6H10O3 0 130.1418 InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3 CC1(O)CCOC(=O)C1 chebi:95115 JYVXNLLUYHCIIH-UHFFFAOYSA-N MNXM19358 Microsomal-membrane protein C4H6N2O3R2 0 NA seed:cpd12387 MNXM19362 miltefosine C21H46NO4P 0 407.568 InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3 CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C chebi:75283 PQLXHQMOHUQAKB-UHFFFAOYSA-N MNXM19394 mitochondrial-intermediate-protein NA seed:cpd28520 MNXM19395 Mitochondrial-Preproteins NA seed:cpd27522 MNXM19396 Mitochondrial-tRNA-Pseudouridines-27-28 NA seed:cpd27523 MNXM19397 Mitochondrial-tRNA-Uridines-27-28 NA seed:cpd27524 MNXM19402 Mizoribine C9H13N3O6 0 259.216 InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1 NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O chebi:31858 HZQDCMWJEBCWBR-UUOKFMHZSA-N MNXM19410 MLPS NA seed:cpd25978 MNXM19415 Mnm5Se2U-containing-tRNAs NA seed:cpd27525 MNXM19424 Mono-trans-poly-cis-polyprenyl-PP NA seed:cpd27527 MNXM19426 monobromobimane C10H11BrN2O2 0 271.111 InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3 Cc1c(C)c(=O)n2n1c(CBr)c(C)c2=O chebi:62825 AHEWZZJEDQVLOP-UHFFFAOYSA-N MNXM19433 MONOMER-12955 NA seed:cpd27458 MNXM19434 MONOMER-12956 NA seed:cpd27459 MNXM19435 MONOMER-12957 NA seed:cpd27460 MNXM19436 MONOMER-12958 NA seed:cpd27461 MNXM19437 MONOMER-12959 NA seed:cpd27462 MNXM19438 MONOMER-12960 NA seed:cpd27463 MNXM19439 MONOMER-12961 NA seed:cpd27464 MNXM19440 MONOMER-12962 NA seed:cpd27465 MNXM19441 MONOMER-12963 NA seed:cpd27466 MNXM19442 MONOMER-12964 NA seed:cpd27467 MNXM19443 MONOMER-12970 NA seed:cpd27472 MNXM19444 MONOMER-12971 NA seed:cpd27473 MNXM19445 MONOMER-12972 NA seed:cpd27474 MNXM19446 MONOMER-12973 NA seed:cpd27475 MNXM19447 MONOMER-12974 NA seed:cpd27476 MNXM19448 MONOMER-12975 NA seed:cpd27477 MNXM19449 MONOMER-12982 NA seed:cpd27479 MNXM19454 monosaccharide chebi:35381 MNXM19458 Monoterpenol HOR 0 NA seed:cpd11764 MNXM19464 mRNA with spliced exons NA NA NA reactome:72156 NA MNXM19465 mRNA-Fragments NA seed:cpd28513 MNXM19474 mu-Carrageenan NA seed:cpd28523 MNXM19476 multiflorenol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22-,23+,24-,27+,28+,29+,30-/m0/s1 [H][C@]1(O)CC[C@]2(C)[C@@]3([H])CC[C@@]4(C)[C@]5([H])CC(C)(C)CC[C@]5(C)CC[C@]4(C)C3=CC[C@@]2([H])C1(C)C seed:cpd23714 ZDFUASMRJUVZJP-GIIHIBIBSA-N MNXM19482 muscaflavin C9H8NO5 -1 210.1641 InChI=1S/C9H9NO5/c11-4-5-1-2-6(8(12)13)10-7(3-5)9(14)15/h1-2,4,7,10H,3H2,(H,12,13)(H,14,15)/p-1 [O-]C(=O)C1CC(C=O)=CC=C([NH2+]1)C([O-])=O seed:cpd24085 SRDYVCBFNUJKKW-UHFFFAOYSA-M MNXM19484 MUTATED-TRNA NA seed:cpd27486 MNXM19485 mycobacterial arabinogalactan containing alpha(1->3) and beta(1->2) arabinofuran linkages C484H786NO358P2 -3 12409.1607 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metacyc:CPD-12061 UZEOJZYKTMXPON-DQYIJOEDSA-K MNXM19486 MAPc NA seed:cpd26572 MNXM19487 mycophenolate mofetil C23H31NO7 0 433.4947 InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)OCCN1CCOCC1 chebi:8764 RTGDFNSFWBGLEC-SYZQJQIISA-N MNXM19489 mycophenolic acid O-acyl-glucuronide C23H27O12 -1 495.4538 InChI=1S/C23H28O12/c1-9(4-6-11-15(25)14-12(8-33-22(14)31)10(2)19(11)32-3)5-7-13(24)34-23-18(28)16(26)17(27)20(35-23)21(29)30/h4,16-18,20,23,25-28H,5-8H2,1-3H3,(H,29,30)/p-1/b9-4+/t16-,17-,18+,20-,23+/m0/s1 COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O chebi:66982 QBMSTEZXAMABFF-UEARNRKISA-M MNXM19490 mycophenolic acid phenolic glucuronide C23H26O12 -2 494.4464 InChI=1S/C23H28O12/c1-9(5-7-13(24)25)4-6-11-18(32-3)10(2)12-8-33-22(31)14(12)19(11)34-23-17(28)15(26)16(27)20(35-23)21(29)30/h4,15-17,20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/p-2/b9-4+/t15-,16-,17+,20-,23+/m0/s1 COc1c(C)c2COC(=O)c2c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C\C=C(/C)CCC([O-])=O metacyc:CPD-14604 BYFGTSAYQQIUCN-HGIHDBQLSA-L MNXM19497 Myelin-L-arginines NA seed:cpd27544 MNXM19499 Myelin-proteolipids NA seed:cpd27546 MNXM19501 1D-myo-inositol 5-phosphate C6H11O9P -2 258.121 InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2+,3-,4-,5+,6+ O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O chebi:84141 INAPMGSXUVUWAF-KXXVROSKSA-L MNXM19523 Myosin heavy chain C5H8N2O3R2 0 NA seed:cpd12166 MNXM19537 N,N''-diacetylchitotriose C22H40N3O15 1 586.5636 InChI=1S/C22H39N3O15/c1-6(29)24-12-17(34)19(9(4-27)36-20(12)35)39-21-11(23)15(32)18(10(5-28)38-21)40-22-13(25-7(2)30)16(33)14(31)8(3-26)37-22/h8-22,26-28,31-35H,3-5,23H2,1-2H3,(H,24,29)(H,25,30)/p+1/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+/m1/s1 [H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])[NH+]=C(C)[O-])[C@]([H])(O)[C@@]2([H])[NH3+])[C@]([H])(O)[C@@]1([H])[NH+]=C(C)[O-] seed:cpd23984 DATDAAORWUFBHE-SVVYTZHESA-O MNXM19538 Dimethylamphetamine C11H18N 1 164.2668 InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/p+1 CC(Cc1ccccc1)[NH+](C)C hmdb:HMDB41880 OBDSVYOSYSKVMX-UHFFFAOYSA-O MNXM19540 N-(3-hydroxybutanoyl)-L-homoserine C8H14NO5 -1 204.201 InChI=1S/C8H15NO5/c1-5(11)4-7(12)9-6(2-3-10)8(13)14/h5-6,10-11H,2-4H2,1H3,(H,9,12)(H,13,14)/p-1/t5-,6+/m1/s1 [H][C@](C)(O)CC([O-])=[NH+][C@@]([H])(CCO)C([O-])=O seed:cpd22825 MQANMGTXMZAGOA-RITPCOANSA-M MNXM19543 N-(4-hydroxybenzoyl)-L-glutamate C12H11NO6 -2 265.2199 InChI=1S/C12H13NO6/c14-8-3-1-7(2-4-8)11(17)13-9(12(18)19)5-6-10(15)16/h1-4,9,14H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/p-2/t9-/m0/s1 Oc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O metacyc:CPD-11847 BCQYMCKNCJYKFA-VIFPVBQESA-L MNXM19549 N-(butyryl)-L-homoserine C8H14NO4 -1 188.2016 InChI=1S/C8H15NO4/c1-2-3-7(11)9-6(4-5-10)8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/p-1/t6-/m0/s1 CCCC(=O)N[C@@H](CCO)C([O-])=O metacyc:CPD-10803 FWULQXYJOANGSS-LURJTMIESA-M MNXM19565 N-acetyl-5-aminosalicylic acid C9H8NO4 -1 194.1647 InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)/p-1 CC(=O)Nc1ccc(O)c(c1)C([O-])=O chebi:89810 GEFDRROBUCULOD-UHFFFAOYSA-M MNXM19566 AMK C12H16N2O3 0 236.267 InChI=1S/C12H16N2O3/c1-8(15)14-6-5-12(16)10-7-9(17-2)3-4-11(10)13/h3-4,7H,5-6,13H2,1-2H3,(H,14,15) COc1ccc(N)c(c1)C(=O)CC[NH+]=C(C)[O-] seed:cpd23196 RJQIZOKNUKRKTP-UHFFFAOYSA-N MNXM19572 N-acetyl-alpha-muramic acid C11H18NO8 -1 292.2631 InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6-,7-,8-,9-,11+/m1/s1 C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C([O-])=O chebi:47571 MNLRQHMNZILYPY-MDMHTWEWSA-M MNXM19591 N-acetyl-beta-D-hexosamines C8H15NO6 0 221.2078 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5?,6?,7?,8-/m1/s1 [H][C@@]1(O)O[C@]([H])(CO)C([H])(O)C([H])(O)C1([H])[NH+]=C(C)[O-] seed:cpd27613 OVRNDRQMDRJTHS-YVKWHVBHSA-N MNXM19616 N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine C34H54N6O20 -2 866.8219 InChI=1S/C34H56N6O20/c1-12(28(48)40-18(32(54)55)8-9-21(45)39-17(31(52)53)7-5-6-16(35)30(50)51)36-29(49)13(2)57-27-23(38-15(4)44)33(56)58-20(11-42)26(27)60-34-22(37-14(3)43)25(47)24(46)19(10-41)59-34/h12-13,16-20,22-27,33-34,41-42,46-47,56H,5-11,35H2,1-4H3,(H,36,49)(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,50,51)(H,52,53)(H,54,55)/p-2/t12-,13?,16?,17-,18+,19+,20+,22+,23+,24+,25+,26+,27+,33-,34-/m0/s1 C[C@H](NC(=O)C(C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O metacyc:CPD-13360 YYHVEOZOKOAOKS-PUVCUCPVSA-L MNXM19623 N-acetyl-D-proline C7H10NO3 -1 156.1597 InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/p-1/t6-/m1/s1 [H][C@@]1(CCCN1C(C)=O)C([O-])=O chebi:44272 GNMSLDIYJOSUSW-ZCFIWIBFSA-M MNXM19628 N-ACETYL-ETCETERA-LIPOPOLYSACCHARIDE NA seed:cpd27565 MNXM19629 N-Acetyl-L-2-amino-6-oxopimelate reduced NA seed:cpd16079 MNXM19630 N-acetyl-L-alaninate C5H8NO3 -1 130.1225 InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/p-1/t3-/m0/s1 C[C@H](NC(C)=O)C([O-])=O chebi:133520 KTHDTJVBEPMMGL-VKHMYHEASA-M MNXM19648 2'-Hydroxyacetanilide C8H9NO2 0 151.1626 InChI=1S/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10) CC([O-])=[NH+]c1ccccc1O chebi:88870 ADVGKWPZRIDURE-UHFFFAOYSA-N MNXM19649 N-Acetyl-Peptides NA seed:cpd27576 MNXM19651 N-acetyl-serotonin sulfate C12H13N2O5S -1 297.308 InChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18)/p-1 CC(=O)NCCc1c[nH]c2ccc(OS([O-])(=O)=O)cc12 metacyc:CPD-12017 UCAJZNVFRVLULS-UHFFFAOYSA-M MNXM19662 N(2)-acetylglutamine C7H11N2O4 -1 187.1738 InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/p-1 CC(=O)NC(CCC(N)=O)C([O-])=O chebi:73685 KSMRODHGGIIXDV-UHFFFAOYSA-M MNXM19664 N-acetylmuramoyl-L-ala-D-glu C19H29N3O12 -2 491.4476 InChI=1S/C19H31N3O12/c1-7(16(28)22-10(18(30)31)4-5-12(25)26)20-17(29)8(2)33-15-13(21-9(3)24)19(32)34-11(6-23)14(15)27/h7-8,10-11,13-15,19,23,27,32H,4-6H2,1-3H3,(H,20,29)(H,21,24)(H,22,28)(H,25,26)(H,30,31)/p-2 CC(OC1C(O)C(CO)OC(O)C1[NH+]=C(C)[O-])C([O-])=[NH+]C(C)C([O-])=[NH+]C(CCC([O-])=O)C([O-])=O seed:cpd23919 ONWXTUROIDEFMO-UHFFFAOYSA-L MNXM19665 N-acetylmuramoyl-L-ala-D-glu-(L)-meso-diaminopimelic acid -(L)-D-ala C29H46N6O16 -2 734.7072 InChI=1S/C29H48N6O16/c1-11(31-24(42)13(3)50-22-20(33-14(4)37)29(49)51-18(10-36)21(22)40)23(41)34-17(8-9-19(38)39)26(44)35-16(7-5-6-15(30)28(47)48)25(43)32-12(2)27(45)46/h11-13,15-18,20-22,29,36,40,49H,5-10,30H2,1-4H3,(H,31,42)(H,32,43)(H,33,37)(H,34,41)(H,35,44)(H,38,39)(H,45,46)(H,47,48)/p-2 CC(OC1C(O)C(CO)OC(O)C1[NH+]=C(C)[O-])C([O-])=[NH+]C(C)C([O-])=[NH+]C(CCC([O-])=O)C([O-])=[NH+]C(CCCC([NH3+])C([O-])=O)C([O-])=[NH+]C(C)C([O-])=O seed:cpd23917 GGDWMFRPCXZDIV-UHFFFAOYSA-L MNXM19666 ditrans,octacis-undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-glutamyl-N-(beta-D-asparatyl)-L-lysyl-D-alanyl-D-alanine C98H157N9O29P2 -4 1987.2878 InChI=1S/C98H161N9O29P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(105-76(18)111)89(88(81(59-109)133-98)134-97-84(104-75(17)110)87(115)86(114)80(58-108)132-97)131-74(16)92(118)101-72(14)91(117)107-79(96(124)125)52-53-82(112)106-78(51-19-20-55-100-83(113)57-77(99)95(122)123)93(119)102-71(13)90(116)103-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,108-109,114-115H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H,100,113)(H,101,118)(H,102,119)(H,103,116)(H,104,110)(H,105,111)(H,106,112)(H,107,117)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/p-4/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,81-,84-,85-,86-,87-,88-,89-,97+,98-/m1/s1 C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O metacyc:D-aspartate-peptidoglycan WBQCFVAZNPQBQH-VYTUDSLFSA-J MNXM19668 N-ACETYLNEURAMINATE-GLYCOSIDES NA seed:cpd27570 MNXM19670 alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-Glcp C23H38NO19 -1 632.5437 InChI=1S/C23H39NO19/c1-6(27)24-11-7(28)2-23(22(37)38,43-19(11)12(30)8(29)3-25)39-5-10-13(31)14(32)17(35)21(41-10)42-18-9(4-26)40-20(36)16(34)15(18)33/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)/p-1/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20+,21-,23+/m0/s1 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO chebi:71943 TYALNJQZQRNQNQ-JLYOMPFMSA-M MNXM19675 N-Acetylvaline C7H12NO3 -1 158.1756 InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/p-1 CC(C)C(NC(C)=O)C([O-])=O hmdb:HMDB11757 IHYJTAOFMMMOPX-UHFFFAOYSA-M MNXM19679 n-Alkanal NA seed:cpd14502 MNXM19682 N-arachidonoylphosphatidylethanolamine C27H41NO9PR2 -1 CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O chebi:52571 MNXM19685 N-benzoyl-L-glutamate C12H11NO5 -2 249.2205 InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/p-2/t9-/m0/s1 [O-]C(=O)CC[C@H](NC(=O)c1ccccc1)C([O-])=O metacyc:CPD-11846 LPJXPACOXRZCCP-VIFPVBQESA-L MNXM19691 N-carbamoyl-L-cysteine C4H7N2O3S -1 163.176 InChI=1S/C4H8N2O3S/c5-4(9)6-2(1-10)3(7)8/h2,10H,1H2,(H,7,8)(H3,5,6,9)/p-1/t2-/m0/s1 NC(=O)N[C@@H](CS)C([O-])=O chebi:64772 APFSAMXTZRYBKF-REOHCLBHSA-M MNXM19693 Benzyl methyl sulfide C8H10S 0 138.23 InChI=1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 CSCc1ccccc1 hmdb:HMDB31314 OFQPKKGMNWASPN-UHFFFAOYSA-N MNXM19697 N-ethylmaleimide C6H7NO2 0 125.1253 InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3 CCN1C(=O)C=CC1=O chebi:44485 HDFGOPSGAURCEO-UHFFFAOYSA-N MNXM19698 N-ethylsuccinimide C6H9NO2 0 127.1412 InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3 CCN1C(=O)CCC1=O chebi:44348 GHAZCVNUKKZTLG-UHFFFAOYSA-N MNXM19700 N-formyl-L-methionyl-L-leucyl-L-phenylalanine C21H30N3O5S -1 436.546 InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/p-1/t16-,17-,18-/m0/s1 [H]C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C([O-])=O chebi:53490 PRQROPMIIGLWRP-BZSNNMDCSA-M MNXM19711 N-Malonyl-L-Cysteine-S-Conjugate NA seed:cpd27600 MNXM19713 N-methyl-4-phenylpyridine C12H12N 1 170.2298 InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1 C[n+]1ccc(cc1)-c1ccccc1 chebi:641 FMGYKKMPNATWHP-UHFFFAOYSA-N MNXM19715 N-methyl-D-aspartic acid C5H8NO4 -1 146.1219 InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C[NH2+][C@H](CC([O-])=O)C([O-])=O chebi:31882 HOKKHZGPKSLGJE-GSVOUGTGSA-M MNXM19719 N-methylcyclohexylamine C7H16N 1 114.2081 InChI=1S/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3/p+1 C[NH2+]C1CCCCC1 chebi:59018 XTUVJUMINZSXGF-UHFFFAOYSA-O MNXM19727 N-palmitoylglycoproteins NA seed:cpd27617 MNXM19734 Peptide-C-terminal-Glycines NA seed:cpd27837 MNXM19740 N-terminal-XPK NA seed:cpd27620 MNXM19747 N-vanillate-L-glutamate C13H13NO7 -2 295.2459 InChI=1S/C13H15NO7/c1-21-10-6-7(2-4-9(10)15)12(18)14-8(13(19)20)3-5-11(16)17/h2,4,6,8,15H,3,5H2,1H3,(H,14,18)(H,16,17)(H,19,20)/p-2/t8-/m0/s1 COc1cc(ccc1O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O metacyc:CPD-11845 NAZILJHSHDTNTQ-QMMMGPOBSA-L MNXM19748 N(alpha)-acetyl-L-lysine methyl ester C9H19N2O3 1 203.2582 InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/p+1/t8-/m0/s1 COC(=O)[C@H](CCCC[NH3+])NC(C)=O chebi:64854 HHOLXTXLQMKUGJ-QMMMGPOBSA-O MNXM19749 N-alpha-acetyl-DL-norvaline C7H12NO3 -1 158.1756 InChI=1S/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1 CCCC([NH+]=C(C)[O-])C([O-])=O seed:cpd26261 BSYFPUSAWVWWDG-UHFFFAOYSA-M MNXM19754 N1-MeAdenine57-MeAdenine58-tRNAs NA seed:cpd27622 MNXM19786 N5-acetyl-N5-hydroxy-L-ornithine C7H14N2O4 0 190.1971 InChI=1S/C7H14N2O4/c1-5(10)9(13)4-2-3-6(8)7(11)12/h6,13H,2-4,8H2,1H3,(H,11,12)/t6-/m0/s1 [H][C@]([NH3+])(CCCN(O)C(C)=O)C([O-])=O seed:cpd23238 LUZHSHCYVQASCO-LURJTMIESA-N MNXM19792 N6-(L-1-carboxyethyl)-L-lysine NA seed:cpd16213 MNXM19803 N6N6-Dimethyladenine-Containing-rRNAs NA seed:cpd27637 MNXM19807 N-heptylpantothenamide C16H32N2O4 0 316.4363 InChI=1S/C16H32N2O4/c1-4-5-6-7-8-10-17-13(20)9-11-18-15(22)14(21)16(2,3)12-19/h14,19,21H,4-12H2,1-3H3,(H,17,20)(H,18,22) CCCCCCC[NH+]=C([O-])CC[NH+]=C([O-])C(O)C(C)(C)CO seed:cpd25996 HHAVGBXLGVYXFF-UHFFFAOYSA-N MNXM19808 Na(2+) NA seed:cpd16174 MNXM19813 NAcMur-4Peptide-NAcGlc-Undecaprenols NA seed:cpd27644 MNXM19822 17beta-hydroxyestr-4-en-3-one C18H26O2 0 274.3978 InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] chebi:7466 NPAGDVCDWIYMMC-IZPLOLCNSA-N MNXM19823 naproxen sodium C14H13NaO3 0 252.241 InChI=1S/C14H14O3.Na/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;/h3-9H,1-2H3,(H,15,16);/q;+1/p-1/t9-;/m0./s1 [Na+].COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O chebi:7477 CDBRNDSHEYLDJV-FVGYRXGTSA-M MNXM19826 nascent pre-mRNA transcript NA NA NA reactome:72084 NA MNXM19835 neo-lambda-carrabiose C12H19O20S3 -3 582 InChI=1S/C12H22O20S3/c13-1-3-6(15)8(10(11(17)28-3)32-35(24,25)26)30-12-9(31-34(21,22)23)7(16)5(14)4(29-12)2-27-33(18,19)20/h3-17H,1-2H2,(H,18,19,20)(H,21,22,23)(H,24,25,26)/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1/CRV:33.6,34.6,35.6 NA seed:cpd23888 NA MNXM19838 neoagarotriose C18H28O14 0 468.4065 InChI=1S/C18H28O14/c19-1-4-7(20)14(32-17-10(23)13-8(21)5(30-17)2-26-13)11(24)18(29-4)31-12-6-3-27-15(12)9(22)16(25)28-6/h4-25H,1-3H2/t4-,5+,6+,7+,8-,9+,10+,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1 [H][C@@]1(O)[C@]2([H])CO[C@@]1([H])[C@]([H])(O)[C@]([H])(O[C@@]1([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]3([H])[C@]4([H])CO[C@@]3([H])[C@]([H])(O)[C@]([H])(O)O4)[C@]1([H])O)O2 seed:cpd23872 WXKIUCLCGXDOFU-GXQORBKCSA-N MNXM19840 neoglucobrassicin C17H21N2O10S2 -1 477.487 InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/b18-13-/t12-,14-,15+,16-,17+/m1/s1 COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS([O-])(=O)=O)c2ccccc12 chebi:27506 PKKMITFKYRCCOL-JMZFCNQTSA-M MNXM19842 neopentalenoketolactone C15H17O5 -1 277.293 InChI=1S/C15H18O5/c1-14(2)5-8-3-9(13(18)19)10-4-12(17)20-6-11(16)15(8,10)7-14/h3,8,10H,4-7H2,1-2H3,(H,18,19)/p-1/t8?,10-,15+/m0/s1 [H]C12CC(C)(C)C[C@@]11C(=O)COC(=O)C[C@@]1([H])C(=C2)C([O-])=O seed:cpd26620 LWQZJCWSXXFPFZ-UVAUTFSSSA-M MNXM19896 nicotine isomethonium ion C11H18N2 2 178.2729 InChI=1S/C11H17N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1/p+1/t11-/m0/s1 [H][C@]1(CCC[NH+]1C)c1ccc[n+](C)c1 metacyc:CPD-3183 HIOROZIUERMMRQ-NSHDSACASA-O MNXM19897 (S)-nicotinium N-alpha-D-glucosiduronate C16H23N2O6 1 339.3631 InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/p+1/t10-,11-,12-,13+,14-,15-/m0/s1 [H][C@]1(CCC[NH+]1C)c1ccc[n+](c1)[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O chebi:63860 SAWAIULJDYFLPD-SOAFEQHCSA-O MNXM19899 nigerans chebi:25541 MNXM19907 Nitroaromatic-Ox-Compounds NA seed:cpd27672 MNXM19908 Nitroaromatic-Red-Compounds NA seed:cpd27673 MNXM19909 nitrogen dioxide NO2 0 46.0055 InChI=1S/NO2/c2-1-3 O=[N]=O chebi:33101 JCXJVPUVTGWSNB-UHFFFAOYSA-N MNXM19912 NN-dimethyl-terminal-YPK NA seed:cpd27660 MNXM19914 NNAL-N-glucuronide C16H23N3O8 0 385.3691 InChI=1S/C16H23N3O8/c1-18(17-26)6-3-5-10(20)9-4-2-7-19(8-9)15-13(23)11(21)12(22)14(27-15)16(24)25/h2,4,7-8,10-15,20-23H,3,5-6H2,1H3/t10?,11-,12-,13+,14-,15+/m0/s1 CN(CCCC(O)c1ccc[n+](c1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)N=O chebi:82592 VSVYJUYJFLYYSI-UKOUFMKDSA-N MNXM19923 a non fucosylated fucose acceptor HOR 0 O[*] metacyc:Non-Fucosylated-Fucose-Acceptors MNXM19924 Non-Glucur-Glucuronoside-Acceptors NA seed:cpd27678 MNXM19925 Non-Glutamylated-Glutamyl-Acceptors NA seed:cpd27679 MNXM19926 nonan-1-ol C9H20O 0 144.2545 InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3 CCCCCCCCCO chebi:35986 ZWRUINPWMLAQRD-UHFFFAOYSA-N MNXM19927 nonanal C9H18O 0 142.2386 InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3 [H]C(=O)CCCCCCCC chebi:84268 GYHFUZHODSMOHU-UHFFFAOYSA-N MNXM19931 Nonmethylated-Ribosomal-Protein-L11s NA seed:cpd27682 MNXM19932 nootkatene C15H22 0 202.3352 InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h5,7,9,12-13H,1,6,8,10H2,2-4H3/t12-,13-,15+/m1/s1 [H][C@]1(CC=C2C=CC[C@@]([H])(C)[C@]2(C)C1)C(C)=C seed:cpd25437 RSKODCFDTXJUBN-NFAWXSAZSA-N MNXM19934 Norovirus-ORF1 NA seed:cpd27683 MNXM19978 NTPase NA seed:cpd27664 MNXM19979 nu-Carrageenan NA seed:cpd28525 MNXM19994 Nucleobases-in-DNA NA seed:cpd27684 MNXM20001 Nbeta-acetylstreptothricin F C21H38N8O9 2 546.5735 InChI=1S/C21H36N8O9/c1-8(31)25-9(3-2-4-22)5-12(33)26-15-16(34)17(38-20(23)36)11(7-30)37-19(15)29-21-27-13-10(32)6-24-18(35)14(13)28-21/h9-11,13-17,19,30,32,34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,31)(H,26,33)(H2,27,28,29)/p+2/t9?,10?,11-,13?,14?,15-,16+,17+,19-/m1/s1 [H]C(CCC[NH3+])(CC([O-])=[NH+][C@@]1([H])[C@]([H])(NC2=[NH+]C3([H])C([H])(N2)C([O-])=[NH+]CC3([H])O)O[C@]([H])(CO)[C@]([H])(OC([O-])=[NH2+])[C@@]1([H])O)[NH+]=C(C)[O-] seed:cpd25525 KNRGVMKMLCZEDK-RFCOGPCLSA-P MNXM20002 O(2),1,9-trimethylurate C8H10N4O3 0 210.19 InChI=1S/C8H10N4O3/c1-11-5-4(9-7(11)14)6(13)12(2)8(10-5)15-3/h1-3H3,(H,9,14) COc1nc2n(C)c(O)nc2c(=O)n1C seed:cpd23454 IDVFNSHOEYLXJD-UHFFFAOYSA-N MNXM20009 O-[-2-acetamido-3-O-(D-1-carboxyethyl)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucose C19H31N2O13 -1 495.4556 InChI=1S/C19H32N2O13/c1-6(17(28)29)31-16-12(21-8(3)25)19(33-9(4-22)13(16)26)34-15-10(5-23)32-18(30)11(14(15)27)20-7(2)24/h6,9-16,18-19,22-23,26-27,30H,4-5H2,1-3H3,(H,20,24)(H,21,25)(H,28,29)/p-1/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1 [H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)OC([H])(O)[C@]([H])([NH+]=C(C)[O-])[C@@]2([H])O)[C@]1([H])[NH+]=C(C)[O-])C([O-])=O seed:cpd24012 SJKBAJLKHOPUHW-NNRGKNABSA-M MNXM20011 2''-O-acetyl-ADP-D-ribose C17H23N5O15P2 -2 599.3376 InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-2/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 CC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H]1O chebi:83767 BFNOPXRXIQJDHO-YDKGJHSESA-L MNXM20032 o-formaminoacetophenone C9H9NO2 0 163.1733 InChI=1S/C9H9NO2/c1-7(12)8-4-2-3-5-9(8)10-6-11/h2-6H,1H3,(H,10,11) CC(=O)c1ccccc1[NH+]=C[O-] seed:cpd27693 WAEJUYSDAMMJMI-UHFFFAOYSA-N MNXM20035 O-mannopyranosyl-alpha-1,3-[O-mannopyranosyl-alpha-1,3-(O-mannopyranosyl-alpha-1,6)-O-mannopyranosyl-alpha-1,6]-O-mannopyranosyl-beta-1,4-N-acetyl-D-glucosamine C38H65NO31 0 1031.9108 InChI=1S/C38H65NO31/c1-8(44)39-15-21(50)30(68-36-26(55)22(51)16(45)9(2-40)63-36)12(5-43)66-34(15)60-6-13-18(47)24(53)25(54)35(67-13)61-7-14-20(49)31(28(57)33(59)62-14)69-38-29(58)32(19(48)11(4-42)65-38)70-37-27(56)23(52)17(46)10(3-41)64-37/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20?,21-,22+,23+,24+,25+,26+,27+,28+,29+,30?,31+,32+,33-,34+,35+,36+,37-,38-/m1/s1 CC(=O)N[C@@H]1[C@@H](O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)C2O)[C@@H](O)[C@@H](O)[C@@H]1O metacyc:O-mannopyranosyl-alpha-13-O-mannopyranos PEUZRRLTMGKWMA-DWMVHJGWSA-N MNXM20038 O-phospho-phospho-alpha-glucans NA seed:cpd27701 MNXM20039 O-Phospho-tau-protein NA seed:cpd12263 MNXM20041 O-Sialoglycoproteins NA seed:cpd27695 MNXM20050 Obscurin chebi:80112 MNXM20053 octadecanoyl-9-ene-acid 0 NA seed:cpd16823 MNXM20057 octyl alpha-D-glucose C14H28O6 0 292.3685 InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1 CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:71630 HEGSGKPQLMEBJL-RGDJUOJXSA-N MNXM20060 oleanolate C30H47O3 -1 455.6929 InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O chebi:82828 MIJYXULNPSFWEK-GTOFXWBISA-M MNXM20067 Oligomers-Of-16beta-D-Glucans NA seed:cpd27719 MNXM20068 Oligomers-Of-Galactosamines NA seed:cpd27720 MNXM20075 Oligosaccharides with 4-deoxy-alpha-D-gluc-4-enuronosyl group C12H13O12R -2 O[C@H]1C=C(O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O-*)O[C@@H]2C([O-])=O)[C@@H]1O)C([O-])=O chebi:7763 MNXM20078 Oligosaccharide-With-Galactoses NA seed:cpd27723 MNXM20080 Oligouronides (C6H8O6)nC6H8O6 0 InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4-,5+,6-,7-,8?,11+,12-/m0/s1 O[C@@H]1OC([C@@H](O[C@@H]2OC(=C[C@H](O)[C@@H]2O)C(O)=O)[C@H](O)[C@@H]1O)C(O)=O chebi:7765 LLVVMXFNKAHVEZ-SJJWUPISSA-N MNXM20082 olivetol C11H16O2 0 180.2435 InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3 CCCCCc1cc(O)cc(O)c1 chebi:66960 IRMPFYJSHJGOPE-UHFFFAOYSA-N MNXM20085 Omega-carboxyacyl-CoAs NA seed:cpd27726 MNXM20091 ORC:origin complex NA NA NA reactome:113634 NA MNXM20092 ORC:origin:Cdc13 (cyclin B) complex NA NA NA reactome:113635 NA MNXM20096 D-Ornaline C10H17N2O6 -1 261.2523 InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18)/p-1/t6-,7?/m1/s1 [NH3+]CCC[C@@H]([NH2+]C(CCC([O-])=O)C([O-])=O)C([O-])=O chebi:4219 UXZAXFPFSQRZOZ-ULUSZKPHSA-M MNXM20097 ORNITHINE-LIPIDS NA seed:cpd27709 MNXM20099 osthenol C14H14O3 0 230.2592 InChI=1S/C14H14O3/c1-9(2)3-6-11-12(15)7-4-10-5-8-13(16)17-14(10)11/h3-5,7-8,15H,6H2,1-2H3 CC(C)=CCc1c(O)ccc2ccc(=O)oc12 chebi:81485 RAKJVIPCCGXHHS-UHFFFAOYSA-N MNXM20130 Ox-Hybrid-Cluster-Proteins NA seed:cpd27733 MNXM20145 Oxidized-2-4Fe-4S-Ferredoxins NA seed:cpd27738 MNXM20146 Oxidized-2Fe-2S-Ferredoxins NA seed:cpd27739 MNXM20148 Amicyanin NA seed:cpd20919 MNXM20149 Oxidized-hemoproteins NA seed:cpd27759 MNXM20150 Oxidized-Pseudoazurins NA seed:cpd27748 MNXM20152 Transferrin[Fe(III)]2 NA seed:cpd12267 MNXM20154 OxIAA-Asp-N-Glc-Glc C26H32N2O16 -2 628.5372 InChI=1S/C26H34N2O16/c29-7-13-17(34)18(35)21(38)26(43-13)44-22-14(8-30)42-24(20(37)19(22)36)28-12-4-2-1-3-9(12)10(23(28)39)5-15(31)27-11(25(40)41)6-16(32)33/h1-4,10-11,13-14,17-22,24,26,29-30,34-38H,5-8H2,(H,27,31)(H,32,33)(H,40,41)/p-2/t10?,11?,13-,14-,17-,18+,19-,20-,21-,22-,24?,26?/m1/s1 [H]C(CC([O-])=O)([NH+]=C([O-])CC1([H])C(=O)N(c2ccccc12)C1([H])O[C@]([H])(CO)[C@@]([H])(OC2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)C([O-])=O seed:cpd25748 DYFLXRJSODBNCV-BCHAYAEHSA-L MNXM20155 oxoacid chebi:24833 MNXM20161 P(1),P(2)-bis(5'-adenosyl) triphosphate C20H24N10O16P3 -3 753.3849 InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-48(38,39)46-49(40,45-47(35,36)37)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,38,39)(H2,21,23,25)(H2,22,24,26)(H2,35,36,37)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-,49?/m1/s1 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(=O)(OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)OP([O-])([O-])=O)[C@@H](O)[C@H]1O chebi:27529 ARWCWVFBZSAGRB-UWWQKWQGSA-K MNXM20163 p-aminobenzoate-beta-D-glucopyranosyl ester C13H17NO7 0 299.2766 InChI=1S/C13H17NO7/c14-7-3-1-6(2-4-7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2/t8-,9-,10+,11-,13+/m1/s1 Nc1ccc(cc1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O metacyc:CPD-5804 DZWLQKNUQNGEPR-HMUNZLOLSA-N MNXM20164 p-Anisaldehyde C8H8O2 0 136.1479 InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 COc1ccc(C=O)cc1 chebi:28235 ZRSNZINYAWTAHE-UHFFFAOYSA-N MNXM20166 p-coumaric acid serotonin amide C19H18N2O3 0 322.3578 InChI=1S/C19H18N2O3/c22-15-4-1-13(2-5-15)3-8-19(24)20-10-9-14-12-21-18-7-6-16(23)11-17(14)18/h1-8,11-12,21-23H,9-10H2,(H,20,24)/b8-3+ [H]\C(=C(\[H])c1ccc(O)cc1)C([O-])=[NH+]CCc1c[nH]c2ccc(O)cc12 seed:cpd25497 WLZPAFGVOWCVMG-FPYGCLRLSA-N MNXM20170 p-ERBB4 homodimers NA NA NA reactome:1250341 NA MNXM20215 p-menthan-3-one C10H18O 0 154.2493 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3 CC(C)C1CCC(C)CC1=O chebi:36742 NFLGAXVYCFJBMK-UHFFFAOYSA-N MNXM20218 p-methylolphenol 0 NA seed:cpd16826 MNXM20221 p-nitrophenyl butyrate C10H11NO4 0 209.1986 InChI=1S/C10H11NO4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h4-7H,2-3H2,1H3 CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O chebi:85867 DVDUMIQZEUTAGK-UHFFFAOYSA-N MNXM20223 P-Nitrophenyl-5-Nucleotides NA seed:cpd27770 MNXM20224 4-nitrophenyl alpha-L-arabinofuranoside C11H13NO7 0 271.2234 InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10+,11+/m0/s1 [H][C@@]1(CO)O[C@@]([H])(Oc2ccc(cc2)N(=O)=O)[C@]([H])(O)[C@@]1([H])O chebi:43710 DUYYBTBDYZXISX-UKKRHICBSA-N MNXM20225 4-ethoxyaniline C8H11NO 0 137.179 InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 CCOc1ccc(N)cc1 chebi:85505 IMPPGHMHELILKG-UHFFFAOYSA-N MNXM20248 P24-Capsid-Proteins NA seed:cpd27772 MNXM20288 O-Palmitoyl-[myelin proteolipid] C20H36N2O4R2 0 NA seed:cpd12534 MNXM20289 Palmitoyl-proteins NA seed:cpd27832 MNXM20296 parathion-methyl C8H10NO5PS 0 263.207 InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O chebi:38746 RLBIQVVOMOPOHC-UHFFFAOYSA-N MNXM20298 partially N-deacetylated poly-beta-1,6-N-acetyl-D-glucosamine NA seed:cpd26015 MNXM20304 PC(7:0/0:0) C15H32NO7P 0 369.3908 InChI=1S/C15H32NO7P/c1-5-6-7-8-9-15(18)21-12-14(17)13-23-24(19,20)22-11-10-16(2,3)4/h14,17H,5-13H2,1-4H3/t14-/m1/s1 [H][C@@](O)(COC(=O)CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C lipidmaps:LMGP01050064 RGIOGDXWJBHLCU-CQSZACIVSA-N MNXM20335 Pelargonidin 3-O-sophoroside C27H30O15 0 594.5181 InChI=1S/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7,17-23,25-29,33-37H,8-9H2,(H2-,30,31,32)/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80437 HASVPNDDKSXPGU-WGNLCONDSA-N MNXM20337 Penicillin K C16H25N2O4S -1 341.446 InChI=1S/C16H26N2O4S/c1-4-5-6-7-8-9-10(19)17-11-13(20)18-12(15(21)22)16(2,3)23-14(11)18/h11-12,14H,4-9H2,1-3H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCCCCCC)C([O-])=O chebi:81064 XVASOOUVMJAZNJ-MBNYWOFBSA-M MNXM20340 (2E)-pentenoyl-CoA C26H38N7O17P3S -4 845.605 InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/b6-5+/t15-,19-,20-,21+,25-/m1/s1 CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:86160 GJSFKOVNQYGUGN-JQVZGLFNSA-J MNXM20342 pentadecanoate (C15:0) C15H29O2 -1 241 NA seed:cpd15622 MNXM20344 pentalenate C15H21O3 -1 249.326 InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/p-1/t8-,10+,11-,12-,15+/m1/s1 [H][C@]12C=C(C([O-])=O)[C@]3([H])CC[C@@H](C)[C@]13CC(C)(C)[C@@H]2O chebi:68649 WBLTVUMJMJIOGQ-YCGCYHNXSA-M MNXM20345 pentalenolactone C15H15O5 -1 275.2771 InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/p-1/t8-,10-,11+,14-,15-/m1/s1 [H][C@@]12COC(=O)[C@]3(CO3)[C@@]11C=C(C)[C@@H](C)[C@@]1([H])C=C2C([O-])=O chebi:70790 NUPNVWUYFVEAIT-UJJBCWTCSA-M MNXM20351 Pepslys X 0 NA bigg:pepslys MNXM20352 Peptide YY chebi:80330 MNXM20357 Peptide-Methionine NA NA NA reactome:1222500 NA MNXM20358 Peptide-Methionine (S)-Sulfoxide NA NA NA reactome:1222452 NA MNXM20364 Peptides-with-Leader-Sequence NA seed:cpd27840 MNXM20365 Peptides-with-pro-in-3rd-position NA seed:cpd27841 MNXM20366 peptido_BS C40H62N8O21 -2 990 NA seed:cpd11452 MNXM20367 peptidoglycan chebi:8005 MNXM20369 peptidoglycan D-alanyl-DAP crosslink NA seed:cpd26009 MNXM20370 peptidoglycan tripeptide, glycan chain 1 NA seed:cpd26012 MNXM20373 Peptidoglycan-D-glucosamine (C17H28N3O10R)n NA seed:cpd21084 MNXM20374 Peptidoglycan(N-acetyl-D-glucosamine) C34H60N8O18 0 868.883 InChI=1S/C34H60N8O18/c1-13(28(49)42-19(12-56-36)31(52)41-18(8-6-7-9-35)30(51)38-14(2)32(53)54)37-29(50)15(3)57-27-23(40-17(5)46)33(55)58-21(11-44)26(27)60-34-22(39-16(4)45)25(48)24(47)20(10-43)59-34/h13-15,18-27,33-34,43-44,47-48,55H,6-12,35-36H2,1-5H3,(H,37,50)(H,38,51)(H,39,45)(H,40,46)(H,41,52)(H,42,49)(H,53,54)/t13-,14+,15+,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,33+,34-/m0/s1 C[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](CON)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O chebi:8006 CKCOYJUVSJOCOA-DCHKRTDBSA-N MNXM20375 peptidoglycan-subunit--for-Mycobacterium-tuberculosis-TB1 C39H64N8O19 -2 948 NA seed:cpd16971 MNXM20376 peptidoglycan-subunit--for-Mycobacterium-tuberculosis-TB2 C39H64N8O19 -2 948 NA seed:cpd16972 MNXM20380 a [protein] C-terminal hydroxyglycine C2H4NO3R 0 OC([NH2+]*)C([O-])=O metacyc:CPD-8528 MNXM20381 peptidylamidoglycolate chebi:18122 MNXM20386 Peptidyl-AminoAcyl-tRNAs NA seed:cpd27844 MNXM20388 peptidyl-glutamate chebi:25918 MNXM20392 Peptidyl-tRNAs NA seed:cpd27845 MNXM20393 Peracetic acid C2H4O3 0 76.0514 InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3 CC(=O)OO kegg:D03467 KFSLWBXXFJQRDL-UHFFFAOYSA-N MNXM20397 S-benzyl phenylmethanethiosulfinate C14H14OS2 0 262.39 InChI=1S/C14H14OS2/c15-17(12-14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10H,11-12H2 O=S(Cc1ccccc1)SCc1ccccc1 seed:cpd23445 VUJONJHZKSZFSA-UHFFFAOYSA-N MNXM20399 petiveriin C10H13NO3S 0 227.28 InChI=1S/C10H13NO3S/c11-9(10(12)13)7-15(14)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-,15?/m0/s1 [NH3+][C@@H](CS(=O)Cc1ccccc1)C([O-])=O metacyc:CPD-12486 OBQBHBOGTLPNJM-HJULIUOESA-N MNXM20400 petrobactin C34H53N6O11 3 721.8166 InChI=1S/C34H50N6O11/c41-25-9-7-23(19-27(25)43)31(47)39-17-5-13-35-11-1-3-15-37-29(45)21-34(51,33(49)50)22-30(46)38-16-4-2-12-36-14-6-18-40-32(48)24-8-10-26(42)28(44)20-24/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50)/p+3 OC(=[NH+]CCC[NH2+]CCCC[NH+]=C([O-])CC(O)(CC([O-])=[NH+]CCCC[NH2+]CCC[NH+]=C(O)c1ccc(O)c(O)c1)C([O-])=O)c1ccc(O)c(O)c1 seed:cpd25926 GKIMOVAPSAVJHZ-UHFFFAOYSA-Q MNXM20401 petroselinic acid C18H33O2 -1 281.454 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12- CCCCCCCCCCC\C=C/CCCCC([O-])=O chebi:28194 CNVZJPUDSLNTQU-SEYXRHQNSA-M MNXM20404 Phaeomelanin chebi:81393 MNXM20406 phaselate C13H10O8 -2 294.2148 InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/p-2/b4-2+ Oc1ccc(\C=C\C(=O)OC(CC([O-])=O)C([O-])=O)cc1O metacyc:CPD-11724 PMKQSEYPLQIEAY-DUXPYHPUSA-L MNXM20407 licoisoflavone A C20H17O6 -1 353.3459 InChI=1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3/p-1 CC(C)=CCc1c(O)ccc(c1O)-c1coc2cc([O-])cc(O)c2c1=O chebi:28620 KCUZCRLRQVRBBV-UHFFFAOYSA-M MNXM20408 Phe-Arg(1+) C15H24N5O3 1 322.3822 InChI=1S/C15H23N5O3/c16-11(9-10-5-2-1-3-6-10)13(21)20-12(14(22)23)7-4-8-19-15(17)18/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19)/p+1/t11-,12-/m0/s1 NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C([O-])=O chebi:133147 OZILORBBPKKGRI-RYUDHWBXSA-O MNXM20410 phenacetin C10H13NO2 0 179.2157 InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) CCOc1ccc(NC(C)=O)cc1 chebi:8050 CPJSUEIXXCENMM-UHFFFAOYSA-N MNXM20414 Phenolic-Donors NA seed:cpd27851 MNXM20415 phenoxyacetate C8H7O3 -1 151.1399 InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1 [O-]C(=O)COc1ccccc1 chebi:38846 LCPDWSOZIOUXRV-UHFFFAOYSA-M MNXM20417 Phenoxyl-rad-of-phenolic-donors NA seed:cpd27852 MNXM20421 2-phenylethyl benzoate C15H14O2 0 226.2705 InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2 O=C(OCCc1ccccc1)c1ccccc1 seed:cpd23299 OSORMYZMWHVFOZ-UHFFFAOYSA-N MNXM20422 5-phenylhydantoin C9H8N2O2 0 176.172 InChI=1S/C9H8N2O2/c12-8-7(10-9(13)11-8)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12,13) [O-]C1=[NH+]C(C([O-])=[NH+]1)c1ccccc1 seed:cpd27785 NXQJDVBMMRCKQG-UHFFFAOYSA-N MNXM20424 phenylmercury acetate C8H8HgO2 0 336.74 InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1 CC(=O)O[Hg]c1ccccc1 chebi:27684 XEBWQGVWTUSTLN-UHFFFAOYSA-M MNXM20426 pheophorbide b C35H32N4O6 -2 604.6529 InChI=1S/C35H33N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,36,39H,1,8-10H2,2-6H3,(H,41,42)/q-1/p-1/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-/t16-,20-/m0/s1 [H]C(=O)c1c(CC)c2cc3[nH]c4c(c5nc(cc6[nH]c(cc1n2)c(C=C)c6C)[C@@H](C)[C@@H]5CCC([O-])=O)[c-](C(=O)OC)c(=O)c4c3C chebi:38258 PRMRASBINIFHSS-ANUIIEQMSA-M MNXM20428 2,4,6-trihydroxybenzene carboxylic acid C7H5O5 -1 169.1121 InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)/p-1 Oc1cc(O)c(C([O-])=O)c(O)c1 seed:cpd23909 IBHWREHFNDMRPR-UHFFFAOYSA-M MNXM20434 Phos-G-protein-coupled-receptors NA seed:cpd27854 MNXM20438 7-O-[2-aminoethoxy(hydroxy)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA C86H154N3O40P3 -6 1963.0636 InChI=1S/C86H160N3O40P3/c1-5-9-13-17-21-25-29-33-37-41-57(92)47-67(98)88-71-79(122-69(100)49-59(94)43-39-35-31-27-23-19-15-11-7-3)75(104)65(120-82(71)129-131(112,113)114)55-117-81-72(89-68(99)48-58(93)42-38-34-30-26-22-18-14-10-6-2)80(123-70(101)50-60(95)44-40-36-32-28-24-20-16-12-8-4)78(128-130(109,110)111)66(121-81)56-118-85(83(105)106)52-63(74(103)76(125-85)62(97)53-90)124-86(84(107)108)51-61(96)73(102)77(126-86)64(54-91)127-132(115,116)119-46-45-87/h57-66,71-82,90-97,102-104H,5-56,87H2,1-4H3,(H,88,98)(H,89,99)(H,105,106)(H,107,108)(H,115,116)(H2,109,110,111)(H2,112,113,114)/p-6/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m1/s1 [H][C@@]1(O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]1OP([O-])([O-])=O)C([O-])=O)[C@H](O)CO chebi:87107 KRXYYUZJVIKNHD-FSGBJRFRSA-H MNXM20442 phosphatidylinositol bisphosphate chebi:37328 MNXM20444 Phospho-3-Methyl-2-Oxobut-Dehydrogenases NA seed:cpd27857 MNXM20448 phospho-alpha-glucan chebi:14808 MNXM20458 Phospho-[DNA-directed RNA polymerase] NA seed:cpd12537 MNXM20461 phospho-G2/M transition protein NA NA NA reactome:157604 NA MNXM20474 Phospho-Microsomal-membrane-proteins NA seed:cpd27861 MNXM20524 Phospholipid-Cyclopropane-Fatty-Acids NA seed:cpd27863 MNXM20530 phosphoramide chebi:17102 MNXM20671 phosphorylated H2AX (ser139) NA NA NA reactome:217212 NA MNXM20788 Phosphorylated p-6Y-ERBB2 heterodimers NA NA NA reactome:1963585 NA MNXM20799 Phosphorylated p-Y877-ERBB2 heterodimers NA NA NA reactome:1963580 NA MNXM20930 Caldesmon phosphate NA seed:cpd11800 MNXM20931 Phosphorylated-IkB-proteins NA seed:cpd27870 MNXM20932 Phosphorylated-receptor-proteins NA seed:cpd27872 MNXM20933 Phosphorylated-tyrosine-3-monooxygenases NA seed:cpd27873 MNXM20934 Phosphotropomyocins NA seed:cpd27875 MNXM20948 cis-piceid C20H22O8 0 390.3839 InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1-/t16-,17-,18+,19-,20-/m1/s1 OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O chebi:76155 HSTZMXCBWJGKHG-BUFXCDORSA-N MNXM20949 Picornavirus-Polyprotein-Fragments NA seed:cpd27877 MNXM20950 picrocrocin C16H26O7 0 330.3734 InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1 CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:53168 WMHJCSAICLADIN-WYWSWGBSSA-N MNXM20955 pinosylvin monomethylether C15H14O2 0 226.2705 InChI=1S/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3/b8-7+ COc1cc(O)cc(\C=C\c2ccccc2)c1 metacyc:CPD-6964 JVIXPWIEOVZVJC-BQYQJAHWSA-N MNXM20956 ethylammonium pivalate C7H17NO2 0 147.2154 InChI=1S/C5H10O2.C2H7N/c1-5(2,3)4(6)7;1-2-3/h1-3H3,(H,6,7);2-3H2,1H3 CC[NH3+].CC(C)(C)C([O-])=O chebi:63883 ASQCCFGXXGXGOZ-UHFFFAOYSA-N MNXM20959 a plant arabinogalactan type I C39H64O33R2 0 OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](O[C@@H]5[C@H](O)[C@@H](O*)[C@H](O)O[C@@H]5CO)O[C@H](CO)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O*)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O metacyc:Plant-Arabinogalactans-I MNXM20960 Plant-Ceramide-Phosphate NA seed:cpd27878 MNXM20984 Platelet alpha granule contents NA NA NA reactome:481003 NA MNXM21000 Platelet alpha granule membrane components that are released on degranulation NA NA NA reactome:9001515 NA MNXM21002 Platelet dense granule content NA NA NA reactome:481002 NA MNXM21012 plumbagin C11H8O3 0 188.1794 InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3 CC1=CC(=O)c2c(O)cccc2C1=O chebi:8273 VCMMXZQDRFWYSE-UHFFFAOYSA-N MNXM21019 Poliovirus-Polyprotein-Fragments NA seed:cpd27886 MNXM21026 Poly(ADPribose) (C15H21N5O13P2)n chebi:8288 MNXM21044 POLY-HYDROXYLATED-TETRAKETIDE-PYRONE NA seed:cpd27801 MNXM21045 Poly-L-glutamate C15H19N3O10 -4 401 NA seed:cpd12797 MNXM21046 POLY-OH-DEC-N NA seed:cpd27802 MNXM21048 poly[(R)-3-hydroxyoctanoate]n chebi:16915 MNXM21053 Polyisoprenyl-Diphosphates NA seed:cpd27895 MNXM21058 polyphosphates chebi:26197 MNXM21071 ponciretin C16H14O5 0 286.2794 InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3 COc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1 metacyc:CPD-7080 HMUJXQRRKBLVOO-UHFFFAOYSA-N MNXM21076 Porphyran-With-Anhydrogalactose-Residues NA seed:cpd27904 MNXM21077 Potassium Channel, closed (pancreatic beta cell) NA NA NA reactome:446513 NA MNXM21078 Potassium Channel, open (pancreatic beta cell) NA NA NA reactome:446505 NA MNXM21088 PqqA-Cleaved-C-terminus NA seed:cpd27906 MNXM21089 PqqA-Cleaved-N-terminus NA seed:cpd27907 MNXM21090 PqqA-Proteins NA seed:cpd27908 MNXM21099 Pre-crRNAs NA seed:cpd27910 MNXM21136 Precursor-of-hydrogenase-3 NA seed:cpd27913 MNXM21137 prednisolone C21H28O5 0 360.444 InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C chebi:8378 OIGNJSKKLXVSLS-VWUMJDOOSA-N MNXM21138 prednisone C21H26O5 0 358.4281 InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C chebi:8382 XOFYZVNMUHMLCC-ZPOLXVRWSA-N MNXM21146 Prenol pyrophosphate NA seed:cpd19250 MNXM21147 Gro-P-ManNAc-GlcNAc-PP-undecaprenol C74H122N2O22P3 -3 1484.6836 InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)81)69(83)71(65(48-78)94-74)95-73-67(75-62(13)80)70(84)72(66(49-79)93-73)96-99(85,86)92-50-64(82)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-79,82-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,80)(H,76,81)(H,85,86)(H,87,88)(H,89,90)/p-3/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67+,68-,69-,70-,71?,72-,73+,74-/m1/s1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)CO)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O metacyc:CPD-5802 VALAJJHDWQFMQN-ZSZZJKOGSA-K MNXM21183 Pro-tRNA-2-O-MeCytidine4 NA seed:cpd27916 MNXM21184 Pro-tRNA-Cytidine4 NA seed:cpd27917 MNXM21189 Proansamitocin C25H33NO6 0 443.5326 InChI=1S/C25H33NO6/c1-15-6-5-7-24(32-4)23(30)13-21(28)16(2)9-17(3)22(29)14-25(31)26-19-10-18(8-15)11-20(27)12-19/h5-7,9-12,16,21-22,24,27-29H,8,13-14H2,1-4H3,(H,26,31)/b7-5+,15-6+,17-9+/t16-,21-,22-,24+/m0/s1 CO[C@@H]1\C=C\C=C(C)\Cc2cc(O)cc(NC(=O)C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O)c2 chebi:32054 YGIOUPVSUFMGBC-DTHPZREMSA-N MNXM21204 Processed-Mitochondrial-Proteins NA seed:cpd27918 MNXM21205 Procollagen NA seed:cpd11757 MNXM21206 procollagen 5-(D-galactosyloxy)-L-lysine chebi:16687 MNXM21219 prohormone NA seed:cpd28533 MNXM21221 Prolyltripeptides NA seed:cpd27922 MNXM21225 propane aldoxime C6H11N3O4 0 189 NA seed:cpd16666 MNXM21226 (Z)-propanethial S-oxide C3H6OS 0 90.144 InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3 CC\C=[S+]/[O-] metacyc:CPD-9305 BAZSXBOAXJLRNH-UHFFFAOYSA-N MNXM21238 propionitrile C3H5N 0 55.0785 InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3 CCC#N chebi:26307 FVSKHRXBFJPNKK-UHFFFAOYSA-N MNXM21243 Propionyl-CoA-CO2-ligases NA seed:cpd27923 MNXM21246 propofol C12H18O 0 178.2707 InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3 CC(C)c1cccc(C(C)C)c1O chebi:44915 OLBCVFGFOZPWHH-UHFFFAOYSA-N MNXM21259 Prot-Glycinamides NA seed:cpd27925 MNXM21289 Protein N6-(dihydrolipoyl)lysine C8H16NOS2R 0 SCCC(S)CCCCC(=O)N[*] chebi:80760 MNXM21309 Protein alpha-D-glucosyl-1,2-beta-D-galactosyl-L-hydroxylysine C19H33N3O13R2 0 NA seed:cpd12628 MNXM21310 Protein beta-D-galactosyl-L-hydroxylysine C13H23N3O8R2 0 NA seed:cpd12570 MNXM21313 Protein-erythrulosamines NA seed:cpd27964 MNXM21314 Protein-fructosamines NA seed:cpd27965 MNXM21316 Protein-hydroxyprolines NA seed:cpd27968 MNXM21317 PROTEIN-L-BETA-ISOASPARTATES NA seed:cpd27817 MNXM21318 PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS NA seed:cpd27818 MNXM21320 Peptide-L-methionine (R)-S-oxide C6H10N2O3SR2 0 C[S@@](=O)CC[C@H](NC([*])=O)C(=O)N[*] chebi:80004 MNXM21323 Protein-N-methyl-histidines NA seed:cpd27946 MNXM21324 Protein-phospho-L-histidines NA seed:cpd27972 MNXM21326 Protein N5-alkylglutamine C6H8N3O3R3 0 NA seed:cpd12360 MNXM21328 Protein-p22 NA seed:cpd27970 MNXM21329 Protein-p48 NA seed:cpd27971 MNXM21330 Protein-phospho-erythrulosamines NA seed:cpd27973 MNXM21331 Protein-phospho-fructosamines NA seed:cpd27974 MNXM21333 Protein-phospho-psicosamines NA seed:cpd27975 MNXM21334 Protein-phospho-ribulosamines NA seed:cpd27976 MNXM21335 Protein-Phosphoserines NA seed:cpd27951 MNXM21336 Protein-Phosphothreonines NA seed:cpd27952 MNXM21337 protein-precursor NA seed:cpd28535 MNXM21339 Protein-psicosamines NA seed:cpd27977 MNXM21340 Protein-ribulosamines NA seed:cpd27978 MNXM21342 S-Farnesyl protein C26H39N5O6SR4(C2H2NOR)n NA seed:cpd21353 MNXM21343 Protein-tyrosine-O-sulfates NA seed:cpd27980 MNXM21344 Protein-with-LPXTG-motif NA seed:cpd27982 MNXM21345 Protein-With-N-Terminal-D-AminoAcids NA seed:cpd27958 MNXM21346 Protein-With-N-Terminal-Met NA seed:cpd27959 MNXM21347 Protein-With-N-Terminal-Tryptophans NA seed:cpd27960 MNXM21348 Protein-with-NXTN-motif NA seed:cpd27983 MNXM21349 Protein-with-sequence-GKFKK NA seed:cpd27984 MNXM21350 Protein-with-sequence-SGFRK-NH2 NA seed:cpd27985 MNXM21351 Protein-with-sequence-SGVFTQ NA seed:cpd27986 MNXM21352 Protein-with-sequence-SGVTFQGKFKK NA seed:cpd27987 MNXM21353 Protein-with-sequence-TSAVLQ NA seed:cpd27988 MNXM21354 Protein-with-sequence-TSAVLQSGFRK-NH2 NA seed:cpd27989 MNXM21364 Proteins-with-correct-disulfides NA seed:cpd27991 MNXM21365 Proteins-with-incorrect-disulfides NA seed:cpd27992 MNXM21366 Proteins-With-N-Terminal-Asp NA seed:cpd29551 MNXM21371 protirelin C16H22N6O4 0 362.3837 InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 chebi:35940 XNSAINXGIQZQOO-SRVKXCTJSA-N MNXM21379 prunasin C14H17NO6 0 295.2879 InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9?,10-,11-,12+,13-,14-/m1/s1 OC[C@H]1O[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:25150 ZKSZEJFBGODIJW-MXNNCRBYSA-N MNXM21383 Pseudoazurin NA seed:cpd21165 MNXM21384 Pseudomonas aeruginosa B-band lipopolysaccharide C182H322O116N9P7 0 NA seed:cpd17057 MNXM21385 Pseudomonas aeruginosa KDO2-lipidA C96H168N2O39P2 0 NA seed:cpd17054 MNXM21386 Pseudomonas aeruginosa LPS core precursor 2 + KDO2-lipidA C110H194N2O51P2 0 NA seed:cpd17059 MNXM21390 2-Amino-4-hydroxy-6-pteridinecarboxylic acid C7H4N5O3 -1 206.1389 InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)/p-1 Nc1nc2ncc(nc2c(=O)[nH]1)C([O-])=O chebi:88937 QABAUCFGPWONOG-UHFFFAOYSA-M MNXM21392 a [glycerolipid]-alpha-eleostearate C18H29OR 0 CCCC\C=C\C=C\C=C/CCCCCCCC(*)=O metacyc:CPD-17405 MNXM21394 2-deoxy-N-D-ribosylpurine C10H12N4O3 0 236.2273 InChI=1S/C10H12N4O3/c15-3-8-7(16)1-9(17-8)14-5-13-6-2-11-4-12-10(6)14/h2,4-5,7-9,15-16H,1,3H2/t7-,8+,9+/m0/s1 OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2cncnc12 chebi:72810 WJBNIBFTNGZFBW-DJLDLDEBSA-N MNXM21398 putrebactin C16H28N4O6 0 372.4167 InChI=1S/C16H28N4O6/c21-13-5-7-16(24)20(26)12-4-2-10-18-14(22)6-8-15(23)19(25)11-3-1-9-17-13/h25-26H,1-12H2,(H,17,21)(H,18,22) ON1CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC1=O chebi:50432 ONQBBCUWASUJGE-UHFFFAOYSA-N MNXM21399 pyocyanin C13H11N2O 1 211.2387 InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3/p+1 C[n+]1c2ccccc2nc2c(O)cccc12 chebi:62220 YNCMLFHHXWETLD-UHFFFAOYSA-O MNXM21403 Pyrene-1,6-dione C16H8O2 0 232.2335 InChI=1S/C16H8O2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H O=c1ccc2ccc3c4c(ccc1c24)ccc3=O chebi:81608 YFPSDOXLHBDCOR-UHFFFAOYSA-N MNXM21404 Pyrene-1,8-dione C16H8O2 0 232.2335 InChI=1S/C16H8O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H O=c1ccc2ccc3ccc(=O)c4ccc1c2c34 chebi:81609 XETOQIJGUBNXLQ-UHFFFAOYSA-N MNXM21405 pyrethrin I C21H28O3 0 328.4452 InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1 CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C chebi:27815 ROVGZAWFACYCSP-VUMXUWRFSA-N MNXM21406 pyridine nucleotide chebi:36980 MNXM21408 pyrimidin-4-amine C4H5N3 0 95.1026 InChI=1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7) Nc1ccncn1 chebi:38616 OYRRZWATULMEPF-UHFFFAOYSA-N MNXM21413 pyrimidines chebi:39447 MNXM21414 2-amino-6-acetyl-3,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-4-one C9H11N5O2 0 221.2159 InChI=1S/C9H11N5O2/c1-4(15)5-2-3-11-7-6(12-5)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16) CC(=O)C1=Nc2c(NCC1)nc(N)[nH]c2=O chebi:27714 XEAAIJWYCBLWNK-UHFFFAOYSA-N MNXM21415 PYRO NA seed:cpd16245 MNXM21422 pyrrolnitrin C10H6Cl2N2O2 0 257.073 InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H [O-][N+](=O)c1c(Cl)cccc1-c1c[nH]cc1Cl chebi:32079 QJBZDBLBQWFTPZ-UHFFFAOYSA-N MNXM21425 Pyruvate-Kinases NA seed:cpd28010 MNXM21427 beta-D-Man-4,6-pyruvate C9H13O8 -1 249.1953 InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/p-1/t3-,4-,5+,6-,7-,9?/m1/s1 [H][C@@]1(O)O[C@]2([H])COC(C)(O[C@@]2([H])[C@]([H])(O)[C@]1([H])O)C([O-])=O seed:cpd23675 QVVFNJUJKXWFAU-NIUNHYIHSA-M MNXM21430 quercetin 3,5-O-diglucoside C27H29O17 -1 625.5095 InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-13-5-9(30)4-12-16(13)19(35)25(24(40-12)8-1-2-10(31)11(32)3-8)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/p-1/t14-,15-,17?,18-,20+,21+,22?,23-,26?,27?/m1/s1 [H][C@]1(CO)OC([H])(Oc2cc([O-])cc3oc(-c4ccc(O)c(O)c4)c(OC4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)c(=O)c23)C([H])(O)[C@@]([H])(O)C1([H])O seed:cpd25005 YOXWSUCVDVXAMX-LOZUMUMPSA-M MNXM21431 quercetin 3,7-O-diglucoside C27H29O17 -1 625.5095 InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/p-1/t14-,15-,17-,18-,20+,21+,22-,23-,26?,27?/m1/s1 [H][C@]1(CO)OC([H])(Oc2cc([O-])c3c(c2)oc(-c2ccc(O)c(O)c2)c(OC2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)c3=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd25008 BNSCASRSSGJHQH-KBGHMCAJSA-M MNXM21432 quercetin 3-O-beta-D-glucofuranoside C21H19O12 -1 463.3689 InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/p-1/t12-,16-,17-,19-,21+/m1/s1 [H][C@@]1(O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O)[C@H](O)CO chebi:28299 OPJZLUXFQFQYAI-GNPVFZCLSA-M MNXM21433 quercetin-3-O-glucoside-7-O-rhamnoside C27H29O16 -1 609.5101 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/p-1 CC1OC(Oc2cc([O-])c3c(c2)oc(-c2ccc(O)c(O)c2)c(OC2OC(CO)C(O)C(O)C2O)c3=O)C(O)C(O)C1O seed:cpd24577 OTUCXMIQUNROBJ-UHFFFAOYSA-M MNXM21434 quercetin-3-rhamnoside-7-rhamnoside C27H29O15 -1 593.5107 InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/p-1/t8-,9-,17-,18-,20+,21+,22+,23+,26?,27+/m0/s1 C[C@@H]1OC(Oc2cc([O-])c3c(c2)oc(-c2ccc(O)c(O)c2)c(O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O metacyc:CPDQT-26 GXLQUHPXGLZNGE-QECABUEISA-M MNXM21435 queuine C12H16N5O3 1 278.2866 InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/p+1/t6-,7-,9+/m0/s1 Nc1nc2[nH]cc(C[NH2+][C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1 chebi:77674 WYROLENTHWJFLR-ACLDMZEESA-O MNXM21436 quinidine C20H25N2O2 1 325.4242 InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13-,14-,19+,20-/m0/s1 [H][C@@]1(C[C@@H]2CC[N@H+]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12 chebi:28593 LOUPRKONTZGTKE-LHHVKLHASA-O MNXM21437 QVE C15H10O5 0 270.2369 InChI=1S/C15H10O5/c16-9-1-4-11(5-2-9)19-8-14-15(18)12-6-3-10(17)7-13(12)20-14/h1-8,16-17H/b14-8- [H]\C(Oc1ccc(O)cc1)=C1\Oc2cc(O)ccc2C1=O seed:cpd23205 FWGBWKVDBZNNET-ZSOIEALJSA-N MNXM21442 R-3-hydroxylhe-3-Keto-C22-CoA 0 NA seed:cpd16827 MNXM21458 RAD21-Cohesin-Subunits NA seed:cpd28034 MNXM21486 raspberry ketone C10H12O2 0 164.2011 InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3 CC(=O)CCc1ccc(O)cc1 chebi:68656 NJGBTKGETPDVIK-UHFFFAOYSA-N MNXM21492 Reactive Blue 5 C29H21ClN7O11S3 -3 775.167 InChI=1S/C29H24ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,25-26,32,38-39H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3 Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c2)S([O-])(=O)=O)c2C(O)c3ccccc3C(O)c12)S([O-])(=O)=O chebi:64278 TWSFSSBSSCLGKM-UHFFFAOYSA-K MNXM21496 Receptor-proteins NA seed:cpd28054 MNXM21497 Red-Hybrid-Cluster-Proteins NA seed:cpd28058 MNXM21508 a reduced cytochrome c554 metacyc:Cytochromes-C554-Red MNXM21520 putidaredoxin chebi:14971 MNXM21521 Pyocyanine C13H12N2O 0 212.2472 InChI=1S/C13H12N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8,14,16H,1H3 CN1c2ccccc2Nc2c(O)cccc12 chebi:8653 ZWVBCRHOFNVAHM-UHFFFAOYSA-N MNXM21523 Reduced-2-4Fe-4S-Ferredoxins NA seed:cpd28062 MNXM21524 Reduced-2Fe-2S-Ferredoxins NA seed:cpd28063 MNXM21526 Reduced amicyanin NA seed:cpd20920 MNXM21529 Reduced-hemoproteins NA seed:cpd28084 MNXM21530 Reduced-Pseudoazurins NA seed:cpd28072 MNXM21532 Transferrin[Fe(II)]2 NA seed:cpd12240 MNXM21536 Relaxin-3 chebi:80335 MNXM21542 Renin-2-heavy-chains NA seed:cpd28090 MNXM21543 Renin-2-light-chains NA seed:cpd28091 MNXM21544 Renin-2-Precursors NA seed:cpd28089 MNXM21546 Repaired double-stranded DNA NA NA NA reactome:109966 NA MNXM21547 repressor-LexA NA seed:cpd28538 MNXM21548 Resolution-of-Recombinational-Junction NA seed:cpd28092 MNXM21553 Retinoyl-CoA NA NA sabiork:26170 MNXM21562 Rhamnogalacturonan-D-galacturonate NA seed:cpd28099 MNXM21563 Rhamnogalacturonan-L-Rhamnose NA seed:cpd28100 MNXM21564 Rhamonsylated-Rhamonsyl-Acceptors NA seed:cpd28102 MNXM21568 rhizobactin 1021 C24H41N4O9 -1 529.6043 InChI=1S/C24H42N4O9/c1-3-4-5-6-7-8-9-12-22(32)28(37)16-11-14-26-21(31)18-24(35,23(33)34)17-20(30)25-13-10-15-27(36)19(2)29/h9,12,35-37H,3-8,10-11,13-18H2,1-2H3,(H,25,30)(H,26,31)(H,33,34)/p-1/b12-9+ CCCCCCC\C=C\C(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(C)=O)C([O-])=O chebi:74252 WRSKPFYPBJAAEG-FMIVXFBMSA-M MNXM21569 Rhizocticin A C11H22N5O6P 0 351.296 InChI=1S/C11H22N5O6P/c12-7(3-1-5-15-11(13)14)9(17)16-8(10(18)19)4-2-6-23(20,21)22/h2,4,7-8H,1,3,5-6,12H2,(H,16,17)(H,18,19)(H4,13,14,15)(H2,20,21,22)/b4-2-/t7-,8-/m0/s1 NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O chebi:81400 BLNRPHBKOMCMBX-ABXVWLFBSA-N MNXM21570 Rhizocticin B C16H31N6O7P 0 450.4271 InChI=1S/C16H31N6O7P/c1-9(2)12(17)14(24)21-10(5-3-7-20-16(18)19)13(23)22-11(15(25)26)6-4-8-30(27,28)29/h4,6,9-12H,3,5,7-8,17H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)(H4,18,19,20)(H2,27,28,29)/b6-4-/t10-,11-,12?/m0/s1 CC(C)C([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O chebi:81396 NPKRTHUUAUNSDZ-IQGGEEFSSA-N MNXM21571 Rhizocticin C C17H33N6O7P 0 464.4537 InChI=1S/C17H33N6O7P/c1-3-10(2)13(18)15(25)22-11(6-4-8-21-17(19)20)14(24)23-12(16(26)27)7-5-9-31(28,29)30/h5,7,10-13H,3-4,6,8-9,18H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)(H4,19,20,21)(H2,28,29,30)/b7-5-/t10?,11-,12-,13?/m0/s1 CCC(C)C([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O chebi:81412 XXASIZMFBGMRJL-DMOKIVMKSA-N MNXM21572 Rhizocticin D C17H33N6O7P 0 464.4537 InChI=1S/C17H33N6O7P/c1-10(2)9-11(18)14(24)22-12(5-3-7-21-17(19)20)15(25)23-13(16(26)27)6-4-8-31(28,29)30/h4,6,10-13H,3,5,7-9,18H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)(H2,28,29,30)/b6-4-/t11?,12-,13-/m0/s1 CC(C)CC([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O chebi:81413 CJJARRUKCLRYDP-HDRVUXPSSA-N MNXM21576 rhodamine 123 C21H17ClN2O3 0 380.824 InChI=1S/C21H16N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11,22H,23H2,1H3;1H [Cl-].COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12 chebi:8828 MYFATKRONKHHQL-UHFFFAOYSA-N MNXM21578 rhodoquinone-10 C58H89NO3 0 848.3322 InChI=1S/C58H89NO3/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)56(60)55(59)58(62-13)57(54)61/h23,25,27,29,31,33,35,37,39,41H,14-22,24,26,28,30,32,34,36,38,40,42,59H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)C(N)=C(OC)C1=O)=C(\C)CCC=C(C)C seed:cpd25751 WDVDSFZLRFLVJT-AVRCVIBKSA-N MNXM21579 rhodoquinone-9 C53H81NO3 0 780.2151 InChI=1S/C53H81NO3/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)51(55)50(54)53(57-12)52(49)56/h21,23,25,27,29,31,33,35,37H,13-20,22,24,26,28,30,32,34,36,38,54H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+ [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)C(N)=C(OC)C1=O)=C(\C)CCC=C(C)C seed:cpd25916 GCQAFBRARRTBAO-NSCWJZNLSA-N MNXM21580 rhodotorulic acid C14H24N4O6 0 344.3636 InChI=1S/C14H24N4O6/c1-9(19)17(23)7-3-5-11-13(21)16-12(14(22)15-11)6-4-8-18(24)10(2)20/h11-12,23-24H,3-8H2,1-2H3,(H,15,22)(H,16,21)/t11-,12-/m0/s1 CC(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O chebi:84731 PUWVNTVQJFSBDH-RYUDHWBXSA-N MNXM21584 Ribonuc-tri-P-reductases-active NA seed:cpd28105 MNXM21585 Ribonuc-tri-P-reductases-inactive NA seed:cpd28106 MNXM21595 Ribosomal-protein L-alanine C3H7N2OR 0 NA seed:cpd12394 MNXM21596 Ribosomal-protein N-acetyl-L-alanine C5H9N2O2R 0 NA seed:cpd12524 MNXM21597 ribothymidine C10H14N2O6 0 258.228 InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O chebi:45996 DWRXFEITVBNRMK-JXOAFFINSA-N MNXM21602 Rishitin C14H22O2 0 222.3233 InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1 C[C@@H]1[C@@H](O)[C@H](O)CC2=C1C[C@@H](CC2)C(C)=C chebi:8870 XSCYYIVXGBKTOC-GZZJDILISA-N MNXM21610 RNA-directed-RNA-polymerase NA seed:cpd28042 MNXM21612 RNA fragment chebi:82726 MNXM21617 RNASE-E-DEGRADATION-SUBSTRATE-MRNA NA seed:cpd28043 MNXM21618 RNASE-E-MRNA-PROCESSING-SUBSTRATE NA seed:cpd28044 MNXM21619 RNASE-E-PROCESSING-PRODUCT-MRNA NA seed:cpd28045 MNXM21620 RNASE-G-DEGRADATION-SUBSTRATE-MRNA NA seed:cpd28046 MNXM21621 RNASE-II-DEGRADATION-SUBSTRATE-MRNA NA seed:cpd28047 MNXM21622 RNASE-II-POLY-A-SUBSTRATE-MRNA NA seed:cpd28048 MNXM21623 RNASE-II-SUBSTRATE-WITH-NO-POLY-A-TAIL NA seed:cpd28049 MNXM21624 RNASE-III-MRNA-PROCESSING-SUBSTRATE NA seed:cpd28050 MNXM21625 RNASE-III-PROCESSING-PRODUCT-MRNA NA seed:cpd28051 MNXM21629 rotundene C15H24 0 204.3511 InChI=1S/C15H24/c1-10-4-5-14-13(10)8-12-6-7-15(14,3)9-11(12)2/h9-10,12-14H,4-8H2,1-3H3 CC1CCC2C1CC1CCC2(C)C=C1C seed:cpd25436 XAAMMPKFMNZIIC-UHFFFAOYSA-N MNXM21635 poly-cis-Polyprenyl diphosphate longer by one C5 unit C11H22O7P2(C4H6)n NA seed:cpd19188 MNXM21648 S-2-hydroxymyristoyl-[acyl-carrier protein] C14H27O2X 0 NA seed:cpd17047 MNXM21675 S-nitroso-L-cysteinylglycine C5H9N3O4S 0 207.208 InChI=1S/C5H9N3O4S/c6-3(2-13-8-12)5(11)7-1-4(9)10/h3H,1-2,6H2,(H,7,11)(H,9,10)/t3-/m0/s1 [NH3+][C@@H](CSN=O)C(=O)NCC([O-])=O chebi:61088 UOHAKHBEJRPHQZ-VKHMYHEASA-N MNXM21682 beta-D-glucopyranoside, 2-[[[(1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl]oxy]methyl]phenyl C20H24O10 0 424.3986 InChI=1S/C20H24O10/c21-9-13-15(23)16(24)17(25)18(30-13)29-12-6-2-1-5-11(12)10-28-19(26)20(27)8-4-3-7-14(20)22/h1-2,4-6,8,13,15-18,21,23-25,27H,3,7,9-10H2/t13-,15-,16+,17-,18?,20?/m1/s1 [H][C@]1(CO)OC([H])(Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd23766 CZDNLUMNELLDDD-UMMHHTIASA-N MNXM21683 2-hydroxybenzoic acid glucose ester C13H16O8 0 300.2613 InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-3-1-2-4-7(6)15/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1 [H][C@]1(CO)O[C@@]([H])(OC(=O)c2ccccc2O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd23501 XNHKMZHWRNMFCU-HMUNZLOLSA-N MNXM21684 salinosporamide A C15H20ClNO4 0 313.777 InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1 [H][C@@]1(CCCC=C1)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O chebi:48045 NGWSFRIPKNWYAO-SHTIJGAHSA-N MNXM21691 sangivamycin C12H15N5O5 0 309.278 InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1 NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 chebi:85997 OBZJZDHRXBKKTJ-JTFADIMSSA-N MNXM21695 (+)-sativene C15H24 0 204.3511 InChI=1S/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15+/m1/s1 [H][C@@]12CC[C@@]3([H])[C@]1([H])[C@H](CC[C@@]3(C)C2=C)C(C)C chebi:64800 VOBBUADSYROGAT-FQKPHLNHSA-N MNXM21696 Ala-Gly-Pro C10H17N3O4 0 243.2597 InChI=1S/C10H17N3O4/c1-6(11)9(15)12-5-8(14)13-4-2-3-7(13)10(16)17/h6-7H,2-5,11H2,1H3,(H,12,15)(H,16,17)/t6-,7-/m0/s1 C[C@H]([NH3+])C(=O)NCC(=O)N1CCC[C@H]1C([O-])=O chebi:73349 MQIGTEQXYCRLGK-BQBZGAKWSA-N MNXM21700 sclarene C20H32 0 272.4681 InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20+/m0/s1 [H][C@]1(CCC(=C)C=C)C(=C)CC[C@@]2([H])C(C)(C)CCC[C@]12C chebi:64281 KYLKKZSVPLUGCC-CMKODMSKSA-N MNXM21702 sec-butylamine C4H12N 1 74.1442 InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3/p+1 CCC(C)[NH3+] chebi:74526 BHRZNVHARXXAHW-UHFFFAOYSA-O MNXM21709 Protein L-selenocysteine chebi:80757 MNXM21711 seli-3,7(11)-diene C15H24 0 204.3511 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,14H,5,7-10H2,1-4H3 CC(C)=C1CCC2(C)CCC=C(C)C2C1 seed:cpd25407 WNRBYZQFEBIUGD-UHFFFAOYSA-N MNXM21714 semenogelin-1 NA seed:cpd28539 MNXM21715 semiquinone-8 C49H75O4 0 NA seed:cpd17097 MNXM21717 Ser-Ala C6H12N2O4 0 176.1705 InChI=1S/C6H12N2O4/c1-3(6(11)12)8-5(10)4(7)2-9/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m0/s1 C[C@H](NC(=O)[C@@H]([NH3+])CO)C([O-])=O chebi:74801 SSJMZMUVNKEENT-IMJSIDKUSA-N MNXM21718 Ser-Gln C8H15N3O5 0 233.2218 InChI=1S/C8H15N3O5/c9-4(3-12)7(14)11-5(8(15)16)1-2-6(10)13/h4-5,12H,1-3,9H2,(H2,10,13)(H,11,14)(H,15,16)/t4-,5-/m0/s1 NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])CO)C([O-])=O chebi:74808 UJTZHGHXJKIAOS-WHFBIAKZSA-N MNXM21719 Ser-His C9H14N4O4 0 242.2319 InChI=1S/C9H14N4O4/c10-6(3-14)8(15)13-7(9(16)17)1-5-2-11-4-12-5/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7-/m0/s1 [NH3+][C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O chebi:73651 YZMPDHTZJJCGEI-BQBZGAKWSA-N MNXM21720 Ser-Ile C9H18N2O4 0 218.2502 InChI=1S/C9H18N2O4/c1-3-5(2)7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6-,7-/m0/s1 CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CO)C([O-])=O chebi:90326 BXLYSRPHVMCOPS-ACZMJKKPSA-N MNXM21721 Ser-Leu C9H18N2O4 0 218.2502 InChI=1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7-/m0/s1 CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C([O-])=O chebi:74815 NFDYGNFETJVMSE-BQBZGAKWSA-N MNXM21723 Ser-Met C8H16N2O4S 0 236.289 InChI=1S/C8H16N2O4S/c1-15-3-2-6(8(13)14)10-7(12)5(9)4-11/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1 CSCC[C@H](NC(=O)[C@@H]([NH3+])CO)C([O-])=O chebi:74817 PBUXMVYWOSKHMF-WDSKDSINSA-N MNXM21725 Ser-Ser C6H12N2O5 0 192.1699 InChI=1S/C6H12N2O5/c7-3(1-9)5(11)8-4(2-10)6(12)13/h3-4,9-10H,1-2,7H2,(H,8,11)(H,12,13)/t3-,4-/m0/s1 [NH3+][C@@H](CO)C(=O)N[C@@H](CO)C([O-])=O chebi:73653 XZKQVQKUZMAADP-IMJSIDKUSA-N MNXM21726 Ser-Trp C14H17N3O4 0 291 NA seed:cpd15631 MNXM21727 Ser-Tyr C12H16N2O5 0 268.2658 InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1 [NH3+][C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C([O-])=O chebi:73652 MALNXHYEPCSPPU-UWVGGRQHSA-N MNXM21728 Ser-Val C8H16N2O4 0 204.2236 InChI=1S/C8H16N2O4/c1-4(2)6(8(13)14)10-7(12)5(9)3-11/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1 CC(C)[C@H](NC(=O)[C@@H]([NH3+])CO)C([O-])=O chebi:74823 ILVGMCVCQBJPSH-WDSKDSINSA-N MNXM21729 2-amino-1,3-propanediol C3H10NO2 1 92.1165 InChI=1S/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2/p+1 [NH3+]C(CO)CO seed:cpd25662 KJJPLEZQSCZCKE-UHFFFAOYSA-O MNXM21733 serotonin O-sulfate C10H12N2O4S 0 256.278 InChI=1S/C10H12N2O4S/c11-4-3-7-6-12-10-2-1-8(5-9(7)10)16-17(13,14)15/h1-2,5-6,12H,3-4,11H2,(H,13,14,15) [NH3+]CCc1c[nH]c2ccc(OS([O-])(=O)=O)cc12 metacyc:CPD-11665 JFWYSGGSCOOBGK-UHFFFAOYSA-N MNXM21734 Sesquisabinene C15H24 0 204.3511 InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,13-14H,3,5,7-10H2,1-2,4H3 CC(CCC=C(C)C)C12CC1C(=C)CC2 seed:cpd28172 DYUSFBWNOCHOFP-UHFFFAOYSA-N MNXM21735 sexangularetin C16H11O7 -1 315.2549 InChI=1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3/p-1 COc1c([O-])cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O chebi:9131 AZFYHRHUTXBGJS-UHFFFAOYSA-M MNXM21739 Short-RNA-Fragments NA seed:cpd28175 MNXM21746 Sialyloligosaccharides NA seed:cpd28177 MNXM21752 simazine C7H12ClN5 0 201.657 InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) CCNc1nc(Cl)nc(NCC)n1 chebi:27496 ODCWYMIRDDJXKW-UHFFFAOYSA-N MNXM21753 simvastatin C25H38O5 0 418.5662 InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC chebi:9150 RYMZZMVNJRMUDD-HGQWONQESA-N MNXM21754 simvastatin acid C25H39O6 -1 435.5741 InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/p-1/t15-,16-,18+,19+,20-,21-,23-/m0/s1 [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O)OC(=O)C(C)(C)CC metacyc:CPD66-18 XWLXKKNPFMNSFA-HGQWONQESA-M MNXM21755 sinapaldehyde glucoside C17H22O9 0 370.3512 InChI=1S/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 [H]\C(C=O)=C(\[H])c1cc(OC)c(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)c(OC)c1 seed:cpd24956 OYTCTPHTVUEGCL-GCPOEHJPSA-N MNXM21762 SS-Oligodeoxyribonucleotides NA seed:cpd28159 MNXM21765 siroheme amide C42H41N5O15.Fe -6 918 InChI=1S/C42H48N5O15.Fe/c1-41(17-33(43)48)23(5-9-36(53)54)29-14-30-24(6-10-37(55)56)42(2,18-40(61)62)32(47-30)15-27-20(4-8-35(51)52)21(11-38(57)58)26(45-27)13-25-19(3-7-34(49)50)22(12-39(59)60)28(44-25)16-31(41)46-29;/h13-16,23-24,27,29,47H,3-12,17-18H2,1-2H3,(H2,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-3;+4/b26-13-,30-14-,31-16-,32-15-;/CRV:44-1,45-1,46-1; NA seed:cpd24958 NA MNXM21778 SLCO3A1 substrates NA NA NA reactome:879529 NA MNXM21791 Smaller-Subunit-Tyrosine-Aminotransfer NA seed:cpd28181 MNXM21798 SO2 NA seed:cpd12733 MNXM21800 solasodine 3-O-beta-D-glucoside C33H54NO7 1 576.7838 InChI=1S/C33H53NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h5,17-18,20-30,34-38H,6-16H2,1-4H3/p+1/t17-,18+,20+,21-,22+,23?,24+,25-,26?,27-,28+,29-,30+,31+,32+,33-/m1/s1 [H][C@]12CC3[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)C1[C@H](C)[C@@]1(CC[C@@H](C)C[NH2+]1)O2)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O metacyc:CPD-13081 XMLLJGHZPHTUKK-KJNRMUPVSA-O MNXM21807 sorgoleone C22H29O4 -1 357.4638 InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/p-1/b6-5-,9-8- COC1=CC(=O)C([O-])=C(CCCCCCC\C=C/C\C=C/CC=C)C1=O chebi:61098 FGWRUVXUQWGLOX-AFJQJTPPSA-M MNXM21809 Soyasapogenol-B-Monoglucosides NA seed:cpd28185 MNXM21810 Soyasapogenol-E-Monoglucosides NA seed:cpd28186 MNXM21816 C20 sphinganine C20H44NO2 1 330.5683 InChI=1S/C20H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19-20,22-23H,2-18,21H2,1H3/p+1/t19-,20+/m0/s1 CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO chebi:64887 UFMHYBVQZSPWSS-VQTJNVASSA-O MNXM21823 SpoIVB-peptidase-precursors NA seed:cpd28190 MNXM21824 SpoIVB-peptidases NA seed:cpd28191 MNXM21828 SQNYPIVQ-Cleavage-Sites NA seed:cpd28158 MNXM21838 Stabilized-RecA-Filament-DNA-Complex NA seed:cpd28192 MNXM21840 Strch1 C66H112O56 0 NA bigg:strch1 NA MNXM21878 stellariose C30H52O26 0 828.7183 InChI=1S/C30H52O26/c31-1-7-12(35)16(39)20(43)26(50-7)48-5-11-24(54-28-22(45)18(41)14(37)9(3-33)52-28)19(42)23(46)29(53-11)56-30(25(47)15(38)10(4-34)55-30)6-49-27-21(44)17(40)13(36)8(2-32)51-27/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16+,17+,18+,19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,30+/m1/s1 [H][C@]1(CO)O[C@@](CO[C@@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)(O[C@@]2([H])O[C@]([H])(CO[C@@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O seed:cpd23437 ICZWAMMJCYLYCP-GPDDMXDKSA-N MNXM21879 Stem-looped mRNA NA NA NA reactome:77601 NA MNXM21880 sterculic acid C19H33O2 -1 293.4647 InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)/p-1 CCCCCCCCC1=C(CCCCCCCC([O-])=O)C1 chebi:9261 PQRKPYLNZGDCFH-UHFFFAOYSA-M MNXM21884 Steroid-Esters C17H26O2 0 262.3871 InChI=1S/C17H26O2/c18-17-10-8-15-14-6-5-11-3-1-2-4-12(11)13(14)7-9-16(15)19-17/h11-16H,1-10H2 O=C1CCC2C(CCC3C4CCCCC4CCC23)O1 seed:cpd28194 NXUXJDQFMJUFOH-UHFFFAOYSA-N MNXM21893 strigol C19H22O6 0 346.3744 InChI=1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+/t10-,13+,14-,16+/m1/s1 [H][C@]12CC3=C([C@@]1([H])OC(=O)\C2=C\O[C@@H]1OC(=O)C(C)=C1)C(C)(C)CC[C@@H]3O chebi:9290 VOFXXOPWCBSPAA-KCNJUGRMSA-N MNXM21908 succinamic acid C4H6NO3 -1 116.0959 InChI=1S/C4H7NO3/c5-3(6)1-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)/p-1 NC(=O)CCC([O-])=O chebi:50398 JDVPQXZIJDEHAN-UHFFFAOYSA-M MNXM21916 Sulfamates NA seed:cpd28201 MNXM21917 sulfamethoxazole C10H10N3O3S -1 252.27 InChI=1S/C10H10N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3/q-1 Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)no1 chebi:9332 XTOMFSYHZUMKTG-UHFFFAOYSA-N MNXM21922 Sulfur-binding-protein NA seed:cpd28206 MNXM21923 sulfuretin 6-glucoside C21H20O10 0 432.3775 InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-10-2-3-11-14(7-10)30-15(17(11)25)6-9-1-4-12(23)13(24)5-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21?/m1/s1 [H][C@]1(CO)OC([H])(Oc2ccc3C(=O)C(Oc3c2)=Cc2ccc(O)c(O)c2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd24779 MEHCTOVFPFJFEW-MKJMBMEGSA-N MNXM21935 SUMO-peptides NA seed:cpd28164 MNXM21936 SUMO-propeptides NA seed:cpd28165 MNXM21941 Supercoiled plasma DNA NA seed:cpd12291 MNXM21942 Supercoiled-Duplex-DNAs NA seed:cpd28208 MNXM21947 syn-Stemoden-19-oate C20H29O2 -1 301.4436 InChI=1S/C20H30O2/c1-13-7-10-20-12-14(13)11-15(20)5-6-16-18(2,17(21)22)8-4-9-19(16,20)3/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15-,16-,18-,19-,20+/m0/s1 [H][C@]12C[C@]3([H])CC[C@@]4([H])[C@](C)(CCC[C@]4(C)[C@@]3(C1)CCC2=C)C([O-])=O seed:cpd21441 REZQHIIQALKSCD-WKSOIMLMSA-M MNXM21948 Synapsin NA seed:cpd11885 MNXM21949 synaptobrevin NA seed:cpd28541 MNXM21955 chi,chi-caroten-18,18'-dioate C40H42O4 -2 586.7602 InChI=1S/C40H44O4/c1-27(15-11-17-29(3)19-21-35-23-25-37(39(41)42)33(7)31(35)5)13-9-10-14-28(2)16-12-18-30(4)20-22-36-24-26-38(40(43)44)34(8)32(36)6/h9-26H,1-8H3,(H,41,42)(H,43,44)/p-2/b10-9+,15-11+,16-12+,21-19+,22-20+,27-13+,28-14+,29-17+,30-18+ [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])c1ccc(C([O-])=O)c(C)c1C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])c1ccc(C([O-])=O)c(C)c1C seed:cpd22960 BFYXFUUHZKWAJW-TUOVYMBRSA-L MNXM21960 Synthetic-Tetradecapeptide-Renins NA seed:cpd28210 MNXM21968 Ts3 C27H44O 0 NA bigg:ts3 NA MNXM21978 Chinese gallotannin C76H51O46 -1 1700.1911 InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/p-1/t52-,63-,64+,65-,76+/m1/s1 Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 chebi:81066 LRBQNJMCXXYXIU-PPKXGCFTSA-M MNXM21985 tau-Protein NA seed:cpd11963 MNXM21999 Teichoic-Acid NA seed:cpd28245 MNXM22001 tellurite O3Te -2 175.6 InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2 [O-][Te]([O-])=O chebi:30477 SITVSCPRJNYAGV-UHFFFAOYSA-L MNXM22006 tephrosin C23H22O7 0 410.4166 InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1 [H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1ccc3OC(C)(C)C=Cc3c1O2 chebi:9442 AQBZCCQCDWNNJQ-AUSIDOKSSA-N MNXM22008 tert-butanol C4H10O 0 74.1216 InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 CC(C)(C)O chebi:45895 DKGAVHZHDRPRBM-UHFFFAOYSA-N MNXM22013 tetrahydrobiopterin-glucoside C15H26N5O8 1 404.3951 InChI=1S/C15H25N5O8/c1-4(27-14-11(25)10(24)9(23)6(3-21)28-14)8(22)5-2-17-12-7(18-5)13(26)20-15(16)19-12/h4-6,8-11,14,18,21-25H,2-3H2,1H3,(H4,16,17,19,20,26)/p+1/t4?,5?,6-,8?,9-,10+,11-,14+/m1/s1 [H]C(C)(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C([H])(O)C1([H])CNc2[nH]c(=[NH2+])[nH+]c([O-])c2N1 seed:cpd26598 SWJBYJXTNZNTIR-MRGAAEDTSA-O MNXM22014 tetrahydrocurcumin C21H24O6 0 372.4117 InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3 COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O chebi:67263 LBTVHXHERHESKG-UHFFFAOYSA-N MNXM22017 5,6,7,8-tetrahydromonapterin C9H15N5O4 0 257.2465 InChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/t3?,4-,6-/m0/s1 Nc1nc2NCC(Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)CO chebi:71177 XHIXPVCTDRNTTC-YQVKZWHSSA-N MNXM22022 tetrahydrothiophene C4H8S 0 88.171 InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2 C1CCSC1 chebi:48458 RAOIDOHSFRTOEL-UHFFFAOYSA-N MNXM22023 tetrahydrothiophene 1-oxide C4H8OS 0 104.171 InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2 O=S1CCCC1 seed:cpd28217 ISXOBTBCNRIIQO-UHFFFAOYSA-N MNXM22024 tetrahydroxoborate(1-) BH4O4 -1 78.841 InChI=1S/BH4O4/c2-1(3,4)5/h2-5H/q-1 [H]O[B-](O[H])(O[H])O[H] chebi:41132 KCFLOKKYWBPKFN-UHFFFAOYSA-N MNXM22025 tetraiodothyroacetate ester glucuronide C20H15I4O10 -1 922.9455 InChI=1S/C20H16I4O10/c21-8-4-7(5-9(22)13(8)26)32-17-10(23)1-6(2-11(17)24)3-12(25)33-20-16(29)14(27)15(28)18(34-20)19(30)31/h1-2,4-5,14-16,18,20,26-29H,3H2,(H,30,31)/p-1/t14-,15-,16+,18-,20+/m0/s1 [H][C@@]1(O)[C@@]([H])(O)[C@]([H])(OC(=O)Cc2cc(I)c(Oc3cc(I)c(O)c(I)c3)c(I)c2)O[C@]([H])(C([O-])=O)[C@@]1([H])O seed:cpd22941 XZMJVZBEXSKSSM-KFYUBCHVSA-M MNXM22026 tetraiodothyroacetate ether glucuronide C20H14I4O10 -2 921.9381 InChI=1S/C20H16I4O10/c21-8-1-6(3-12(25)26)2-9(22)16(8)32-7-4-10(23)17(11(24)5-7)33-20-15(29)13(27)14(28)18(34-20)19(30)31/h1-2,4-5,13-15,18,20,27-29H,3H2,(H,25,26)(H,30,31)/p-2/t13-,14-,15+,18-,20+/m0/s1 [H][C@@]1(O)[C@@]([H])(O)[C@]([H])(Oc2c(I)cc(Oc3c(I)cc(CC([O-])=O)cc3I)cc2I)O[C@]([H])(C([O-])=O)[C@@]1([H])O seed:cpd22939 GYORPZQLVMNOGY-RUPWJETCSA-L MNXM22027 4-hydroxy-6-(2-oxoheptyl)pyran-2-one C12H16O4 0 224.253 InChI=1S/C12H16O4/c1-2-3-4-5-9(13)6-11-7-10(14)8-12(15)16-11/h7-8,14H,2-6H2,1H3 CCCCCC(=O)Cc1cc(O)cc(=O)o1 chebi:66959 GHURLXDGHMZIGJ-UHFFFAOYSA-N MNXM22029 tetramethylammonium C4H12N 1 74.1442 InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1 C[N+](C)(C)C chebi:46020 QEMXHQIAXOOASZ-UHFFFAOYSA-N MNXM22034 Tetrasaccharides-with-repeating-units NA seed:cpd28251 MNXM22035 Texasin C16H11O5 -1 283.2561 InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-15-7-14(18)13(17)6-11(15)16(12)19/h2-8,17-18H,1H3/p-1 COc1ccc(cc1)-c1coc2cc([O-])c(O)cc2c1=O chebi:9507 GCWOYVFHJDNKIN-UHFFFAOYSA-M MNXM22036 tritetradecanoylglycerol C45H86O6 0 723.1607 InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3 CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC chebi:77391 DUXYWXYOBMKGIN-UHFFFAOYSA-N MNXM22037 Thermobiszeaxanthin-13-13 C78H124O14 0 1285.8108 InChI=1S/C78H124O14/c1-53(2)33-25-21-17-15-19-23-27-41-67(79)87-51-65-69(81)71(83)73(85)75(91-65)89-61-47-59(9)63(77(11,12)49-61)45-43-57(7)39-31-37-55(5)35-29-30-36-56(6)38-32-40-58(8)44-46-64-60(10)48-62(50-78(64,13)14)90-76-74(86)72(84)70(82)66(92-76)52-88-68(80)42-28-24-20-16-18-22-26-34-54(3)4/h29-32,35-40,43-46,53-54,61-62,65-66,69-76,81-86H,15-28,33-34,41-42,47-52H2,1-14H3/b30-29+,37-31+,38-32+,45-43+,46-44+,55-35+,56-36+,57-39+,58-40+/t61-,62-,65-,66-,69-,70-,71+,72+,73-,74-,75?,76?/m1/s1 CC(C)CCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@H](CC3(C)C)OC3O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80208 VONGOBDGENIJJS-GISNKCBBSA-N MNXM22038 Thermobiszeaxanthin-13-15 C80H128O14 0 1313.8639 InChI=1S/C80H128O14/c1-55(2)35-27-23-19-16-15-17-21-25-29-43-69(81)89-53-67-71(83)73(85)75(87)77(93-67)91-63-49-61(9)65(79(11,12)51-63)47-45-59(7)41-33-39-57(5)37-31-32-38-58(6)40-34-42-60(8)46-48-66-62(10)50-64(52-80(66,13)14)92-78-76(88)74(86)72(84)68(94-78)54-90-70(82)44-30-26-22-18-20-24-28-36-56(3)4/h31-34,37-42,45-48,55-56,63-64,67-68,71-78,83-88H,15-30,35-36,43-44,49-54H2,1-14H3/b32-31+,39-33+,40-34+,47-45+,48-46+,57-37+,58-38+,59-41+,60-42+/t63-,64-,67-,68-,71-,72-,73+,74+,75-,76-,77?,78?/m1/s1 CC(C)CCCCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@H](CC3(C)C)OC3O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80212 NNYPEIWREFPFHY-GFVHTRIJSA-N MNXM22039 Thermobiszeaxanthin-15-15 C82H132O14 0 1341.9171 InChI=1S/C82H132O14/c1-57(2)37-29-25-21-17-15-19-23-27-31-45-71(83)91-55-69-73(85)75(87)77(89)79(95-69)93-65-51-63(9)67(81(11,12)53-65)49-47-61(7)43-35-41-59(5)39-33-34-40-60(6)42-36-44-62(8)48-50-68-64(10)52-66(54-82(68,13)14)94-80-78(90)76(88)74(86)70(96-80)56-92-72(84)46-32-28-24-20-16-18-22-26-30-38-58(3)4/h33-36,39-44,47-50,57-58,65-66,69-70,73-80,85-90H,15-32,37-38,45-46,51-56H2,1-14H3/b34-33+,41-35+,42-36+,49-47+,50-48+,59-39+,60-40+,61-43+,62-44+/t65-,66-,69-,70-,73-,74-,75+,76+,77-,78-,79?,80?/m1/s1 CC(C)CCCCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@H](CC3(C)C)OC3O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O chebi:80213 VVKAQZYKDOWNFD-FMZQEZSSSA-N MNXM22048 a thioglucoside chebi:9553 MNXM22055 thiosulfinate C6H11OS2 1 163 InChI=1S/C6H11OS2/c1-3-5-8-9(7)6-4-2/h3-7H,1-2H3/q+1/b5-3+,6-4+/CRV:9+1 NA seed:cpd25638 NA MNXM22056 thiourea CH4N2S 0 76.121 InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4) NC(N)=S chebi:36946 UMGDCJDMYOKAJW-UHFFFAOYSA-N MNXM22060 Thr-Gln C9H17N3O5 0 247.2484 InChI=1S/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)/t4-,5+,7+/m1/s1 C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C([O-])=O chebi:74855 BWUHENPAEMNGQJ-ZDLURKLDSA-N MNXM22061 Thr-Gly C6H12N2O4 0 176.1705 InChI=1S/C6H12N2O4/c1-3(9)5(7)6(12)8-2-4(10)11/h3,5,9H,2,7H2,1H3,(H,8,12)(H,10,11)/t3-,5+/m1/s1 C[C@@H](O)[C@H]([NH3+])C(=O)NCC([O-])=O chebi:74859 BIYXEUAFGLTAEM-WUJLRWPWSA-N MNXM22065 Thr-Leu C10H20N2O4 0 232.2768 InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t6-,7+,8+/m1/s1 CC(C)C[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C([O-])=O chebi:74860 BQBCIBCLXBKYHW-CSMHCCOUSA-N MNXM22066 Thr-Met C9H18N2O4S 0 250.315 InChI=1S/C9H18N2O4S/c1-5(12)7(10)8(13)11-6(9(14)15)3-4-16-2/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1 CSCC[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C([O-])=O chebi:74861 APIDTRXFGYOLLH-VQVTYTSYSA-N MNXM22067 Thr-Phe C13H18N2O4 0 266.293 InChI=1S/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1 C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C([O-])=O chebi:74862 IQHUITKNHOKGFC-MIMYLULJSA-N MNXM22068 Thr-Thr C8H16N2O5 0 220.223 InChI=1S/C8H16N2O5/c1-3(11)5(9)7(13)10-6(4(2)12)8(14)15/h3-6,11-12H,9H2,1-2H3,(H,10,13)(H,14,15)/t3-,4-,5+,6+/m1/s1 C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H]([C@@H](C)O)C([O-])=O chebi:73665 DSGIVWSDDRDJIO-ZXXMMSQZSA-N MNXM22070 threohydrobupropion C13H21ClNO 1 242.764 InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/p+1/t9-,12+/m1/s1 C[C@@H]([NH2+]C(C)(C)C)[C@H](O)c1cccc(Cl)c1 metacyc:CPD-3484 NDPTTXIBLSWNSF-SKDRFNHKSA-O MNXM22076 thymidylyl-(3'-5')-thymidylate (in DNA) NA seed:cpd23037 MNXM22079 thymine glycol C5H8N2O4 0 160.128 InChI=1S/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10) CC1(O)C(O)NC(=O)NC1=O chebi:29128 GUKSGXOLJNWRLZ-UHFFFAOYSA-N MNXM22083 Thyroglobulin-L-tyrosines NA seed:cpd28269 MNXM22086 tibolone C21H28O2 0 312.4458 InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1 [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(C[C@@H](C)[C@@]21[H])CC(=O)CC3 chebi:32223 WZDGZWOAQTVYBX-XOINTXKNSA-N MNXM22106 trans,polycis-Polyprenyl diphosphate C15H28O7P2(C5H8)n InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13-,20-15- NA seed:cpd21095 NA MNXM22107 trans,trans-2,3,4,5-tetradehydroacyl-CoA (C8) C29H42N7O17P3S 0 NA seed:cpd17091 MNXM22110 Trans-2,3-didehydroacyl-CoA (C10) C31H48N7O17P3S 0 NA seed:cpd17089 MNXM22111 Trans-2,3-didehydroacyl-CoA (C8) C29H44N7O17P3S 0 NA seed:cpd17090 MNXM22113 trans-2-decaenoyl-CoA 0 NA seed:cpd16842 MNXM22114 trans-2-dodecaenoyl-CoA 0 NA seed:cpd16843 MNXM22115 (2E)-eicosenoyl-CoA C41H68N7O17P3S -4 1056.004 InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h20-21,28-30,34-36,40,51-52H,4-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b21-20+/t30-,34-,35-,36+,40-/m1/s1 CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:74691 ROOFWBIMBMJYGA-DSAUMYHJSA-J MNXM22117 (E)-2-pentenol C5H10O 0 86.1323 InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3+ [H]\C(CC)=C(\[H])CO seed:cpd23790 BTSIZIIPFNVMHF-ONEGZZNKSA-N MNXM22119 trans-3-hydroxycotinine-glucuronide C16H19N2O8 -1 367.3312 InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/p-1/t8-,9+,10?,11?,12?,13?,16?/m0/s1 [H][C@]1(C[C@]([H])(N(C)C1=O)c1cccnc1)OC1([H])OC([H])(C([O-])=O)C([H])(O)C([H])(O)C1([H])O seed:cpd24392 WALNNKZUGHYSCT-IYWYPXAGSA-M MNXM22120 trans-4,5-Dihydroxy-4,5-dihydropyrene C16H12O2 0 236.2653 InChI=1S/C16H12O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8,15-18H/t15-,16-/m0/s1 O[C@@H]1[C@@H](O)c2cccc3ccc4cccc1c4c23 chebi:81606 NIUGQCSXPHANNG-HOTGVXAUSA-N MNXM22122 4-Hexen-3-one C6H10O 0 98.143 InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3/b5-3+ CCC(=O)\C=C\C chebi:89801 FEWIGMWODIRUJM-HWKANZROSA-N MNXM22124 trans-5,6-Dihydro-5,6-dihydroxy-7,12-dimethylbenz[a]anthracene C20H18O2 0 290.3557 InChI=1S/C20H18O2/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19(21)20(18)22/h3-10,19-22H,1-2H3/t19-,20-/m0/s1 Cc1c2[C@H](O)[C@@H](O)c3ccccc3-c2c(C)c2ccccc12 chebi:82593 SGVWCDYKBWRHKJ-PMACEKPBSA-N MNXM22128 trans-delta2-decaenoyl-CoA 0 NA seed:cpd16849 MNXM22129 trans-delta2-dodecaenoyl-CoA 0 NA seed:cpd16850 MNXM22130 TRANS-POLYISOPRENYL-PP NA seed:cpd28233 MNXM22132 trans-zeatin-7-N-glucoside C16H23N5O6 0 381.3837 InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2-/t9-,11-,12+,13-,16+/m1/s1 [H]\C(CNc1ncnc2ncn(c12)[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)=C(/C)CO seed:cpd24522 HTDHRCLVWUEXIS-SBQJELAYSA-N MNXM22133 9-(alpha-D-glucosyl)-trans-zeatin C16H23N5O6 0 381.3837 InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16+/m1/s1 C\C(CO)=C/CNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:72609 VYRAJOITMBSQSE-GIHYWFGSSA-N MNXM22134 trans-zeatin-O-glucoside-7-N-glucoside C22H33N5O11 0 543.5243 InChI=1S/C22H33N5O11/c1-9(6-36-22-18(35)16(33)14(31)11(5-29)38-22)2-3-23-19-12-20(25-7-24-19)27(8-26-12)21-17(34)15(32)13(30)10(4-28)37-21/h2,7-8,10-11,13-18,21-22,28-35H,3-6H2,1H3,(H,23,24,25)/b9-2+/t10-,11-,13-,14-,15+,16+,17-,18-,21+,22+/m1/s1 [H]\C(CNc1ncnc2n(cnc12)[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)=C(\C)CO[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O seed:cpd24529 DTPCZPXFOQSQNC-YDZGMUMUSA-N MNXM22160 trehalose-cis-keto-di-mycolate C184H354O17 0 2838.7694 InChI=1S/C184H354O17/c1-7-11-15-19-23-27-31-35-39-43-45-47-49-51-57-65-79-91-103-115-127-139-151-167(171(187)155-143-131-119-107-95-83-67-59-53-55-63-75-87-99-111-123-135-147-163-157-165(163)149-137-125-113-101-89-77-69-71-81-93-105-117-129-141-153-169(185)161(5)145-133-121-109-97-85-73-61-41-37-33-29-25-21-17-13-9-3)181(195)197-159-173-175(189)177(191)179(193)183(199-173)201-184-180(194)178(192)176(190)174(200-184)160-198-182(196)168(152-140-128-116-104-92-80-66-58-52-50-48-46-44-40-36-32-28-24-20-16-12-8-2)172(188)156-144-132-120-108-96-84-68-60-54-56-64-76-88-100-112-124-136-148-164-158-166(164)150-138-126-114-102-90-78-70-72-82-94-106-118-130-142-154-170(186)162(6)146-134-122-110-98-86-74-62-42-38-34-30-26-22-18-14-10-4/h161-168,171-180,183-184,187-194H,7-160H2,1-6H3/t161?,162?,163?,164?,165?,166?,167?,168?,171-,172-,173-,174-,175-,176-,177+,178+,179-,180-,183-,184-/m1/s1 [H]C(C)(CCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC1([H])CC1([H])CCCCCCCCCCCCCCCCCCC[C@@]([H])(O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@@]1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(COC(=O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCCCCCC3([H])CC3([H])CCCCCCCCCCCCCCCCC(=O)C([H])(C)CCCCCCCCCCCCCCCCCC)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd26595 JMEGKOQDFJPDPC-LZOCTMARSA-N MNXM22161 trehalose-cis-methoxy-di-mycolate C182H354O17 0 2814.748 InChI=1S/C182H354O17/c1-9-13-17-21-25-29-33-37-41-45-47-49-51-53-55-63-77-89-101-113-125-137-149-165(167(183)151-139-127-115-103-91-79-65-57-61-73-85-97-109-121-133-145-161-155-163(161)147-135-123-111-99-87-75-67-69-81-93-105-117-129-141-153-169(193-7)159(5)143-131-119-107-95-83-71-59-43-39-35-31-27-23-19-15-11-3)179(191)195-157-171-173(185)175(187)177(189)181(197-171)199-182-178(190)176(188)174(186)172(198-182)158-196-180(192)166(150-138-126-114-102-90-78-64-56-54-52-50-48-46-42-38-34-30-26-22-18-14-10-2)168(184)152-140-128-116-104-92-80-66-58-62-74-86-98-110-122-134-146-162-156-164(162)148-136-124-112-100-88-76-68-70-82-94-106-118-130-142-154-170(194-8)160(6)144-132-120-108-96-84-72-60-44-40-36-32-28-24-20-16-12-4/h159-178,181-190H,9-158H2,1-8H3/t159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169?,170?,171-,172-,173-,174-,175+,176+,177-,178-,181-,182-/m1/s1 [H]C(C)(CCCCCCCCCCCCCCCCCC)C([H])(CCCCCCCCCCCCCCCCC1([H])CC1([H])CCCCCCCCCCCCCCCCCC([H])(O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@@]1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(COC(=O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCC)C([H])(O)CCCCCCCCCCCCCCCCCC3([H])CC3([H])CCCCCCCCCCCCCCCCC([H])(OC)C([H])(C)CCCCCCCCCCCCCCCCCC)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O)OC seed:cpd26593 RZQKBZRYWGQSEN-BNGQEBJNSA-N MNXM22162 trehalose-di-mycolate C130H250O15 0 2053.367 InChI=1S/C130H250O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-53-57-61-65-71-81-89-97-105-117(131)116(104-96-88-80-74-73-78-86-94-102-114-108-112(114)100-92-84-76-68-63-59-55-40-36-32-28-24-20-16-12-8-4)128(140)142-110-120-122(134)124(136)126(138)130(144-120)145-129-125(137)123(135)121(133)119(143-129)109-141-127(139)115(103-95-87-79-70-64-60-56-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)118(132)106-98-90-82-72-66-69-77-85-93-101-113-107-111(113)99-91-83-75-67-62-58-54-39-35-31-27-23-19-15-11-7-3/h111-126,129-138H,5-110H2,1-4H3 CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O seed:cpd26592 DJUMKUNMJWRLAX-UHFFFAOYSA-N MNXM22163 trehalose-trans-keto-di-mycolate C186H358O17 0 2866.8225 InChI=1S/C186H358O17/c1-9-13-17-21-25-29-33-37-41-45-47-49-51-53-55-65-79-91-103-115-127-139-151-167(173(189)155-143-131-119-107-95-83-67-59-57-63-77-89-101-113-125-137-149-165-157-169(165)161(5)145-133-121-109-97-85-73-69-71-81-93-105-117-129-141-153-171(187)163(7)147-135-123-111-99-87-75-61-43-39-35-31-27-23-19-15-11-3)183(197)199-159-175-177(191)179(193)181(195)185(201-175)203-186-182(196)180(194)178(192)176(202-186)160-200-184(198)168(152-140-128-116-104-92-80-66-56-54-52-50-48-46-42-38-34-30-26-22-18-14-10-2)174(190)156-144-132-120-108-96-84-68-60-58-64-78-90-102-114-126-138-150-166-158-170(166)162(6)146-134-122-110-98-86-74-70-72-82-94-106-118-130-142-154-172(188)164(8)148-136-124-112-100-88-76-62-44-40-36-32-28-24-20-16-12-4/h161-170,173-182,185-186,189-196H,9-160H2,1-8H3/t161?,162?,163?,164?,165?,166?,167?,168?,169?,170?,173?,174?,175-,176?,177-,178-,179+,180+,181-,182-,185-,186-/m1/s1 [H]C(C)(CCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC([H])(C)C1([H])CC1([H])CCCCCCCCCCCCCCCCCCC([H])(O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OCC1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(COC(=O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCC)C([H])(O)CCCCCCCCCCCCCCCCCCC3([H])CC3([H])C([H])(C)CCCCCCCCCCCCCCCCC(=O)C([H])(C)CCCCCCCCCCCCCCCCCC)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O seed:cpd26596 AGNTXTQVQGWABR-CVAONIELSA-N MNXM22164 trehalose-trans-methoxy-di-mycolate C184H358O17 0 2842.8011 InChI=1S/C184H358O17/c1-11-15-19-23-27-31-35-39-43-47-49-51-53-55-57-59-61-65-77-89-101-113-125-137-149-165(169(185)151-139-127-115-103-91-79-69-75-87-99-111-123-135-147-163-155-167(163)159(5)143-131-119-107-95-83-73-67-81-93-105-117-129-141-153-171(195-9)161(7)145-133-121-109-97-85-71-63-45-41-37-33-29-25-21-17-13-3)181(193)197-157-173-175(187)177(189)179(191)183(199-173)201-184-180(192)178(190)176(188)174(200-184)158-198-182(194)166(150-138-126-114-102-90-78-66-62-60-58-56-54-52-50-48-44-40-36-32-28-24-20-16-12-2)170(186)152-140-128-116-104-92-80-70-76-88-100-112-124-136-148-164-156-168(164)160(6)144-132-120-108-96-84-74-68-82-94-106-118-130-142-154-172(196-10)162(8)146-134-122-110-98-86-72-64-46-42-38-34-30-26-22-18-14-4/h159-180,183-192H,11-158H2,1-10H3/t159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169-,170-,171?,172?,173-,174-,175-,176-,177+,178+,179-,180-,183-,184-/m1/s1 [H]C(C)(CCCCCCCCCCCCCCCCCC)C([H])(CCCCCCCCCCCCCCCC([H])(C)C1([H])CC1([H])CCCCCCCCCCCCCCC[C@@]([H])(O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@@]1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(COC(=O)C([H])(CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCC3([H])CC3([H])C([H])(C)CCCCCCCCCCCCCCCC([H])(OC)C([H])(C)CCCCCCCCCCCCCCCCCC)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O)OC seed:cpd26594 FNZDDVMFMYQUNU-XCLGSGGLSA-N MNXM22166 TRI-N-ACETYL-BETA-D-GLUCOSAMINYL NA seed:cpd28234 MNXM22171 trichloroethyl beta-D-glucoside C8H13Cl3O6 0 311.544 InChI=1S/C8H13Cl3O6/c9-8(10,11)2-16-7-6(15)5(14)4(13)3(1-12)17-7/h3-7,12-15H,1-2H2/t3-,4-,5+,6-,7-/m1/s1 OC[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@@H](O)[C@@H]1O chebi:74542 JMIZQJXRDKPSKP-XUUWZHRGSA-N MNXM22174 tridecanoate C13H25O2 -1 213.3369 InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/p-1 CCCCCCCCCCCCC([O-])=O chebi:125832 SZHOJFHSIKHZHA-UHFFFAOYSA-M MNXM22175 an unsaturated pectate trisaccharide C18H21O18 -3 525.3502 InChI=1S/C18H24O18/c19-2-1-3(13(25)26)32-17(4(2)20)34-10-6(22)8(24)18(36-12(10)15(29)30)35-9-5(21)7(23)16(31)33-11(9)14(27)28/h1-2,4-12,16-24,31H,(H,25,26)(H,27,28)(H,29,30)/p-3/t2-,4+,5+,6+,7+,8+,9+,10+,11-,12-,16-,17+,18-/m0/s1 O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3OC(=C[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O metacyc:CPD-17706 OJSLFVXSYWEYPC-JKDSQNFWSA-K MNXM22176 triglyceride estolide C81H146O10 0 1280.0199 InChI=1S/C81H146O10/c1-6-11-16-19-22-25-26-27-28-29-30-41-48-55-62-71-81(86)91-76(72-87-77(82)67-58-51-44-39-33-31-37-42-49-56-65-74(63-14-9-4)89-79(84)69-60-53-46-35-23-20-17-12-7-2)73-88-78(83)68-59-52-45-40-34-32-38-43-50-57-66-75(64-15-10-5)90-80(85)70-61-54-47-36-24-21-18-13-8-3/h22,25,27-28,49-50,56-57,74-76H,6-21,23-24,26,29-48,51-55,58-73H2,1-5H3/b25-22+,28-27+,56-49-,57-50- [H]\C(CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C([H])=C(\[H])CC(CCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)=C(/[H])CC(CCCC)OC(=O)CCCCCCCCCCC seed:cpd23321 RIKUIOFNVSXJKT-CDYUWLHDSA-N MNXM22177 triiodothyroacetate ester glucuronide C20H16I3O10 -1 797.049 InChI=1S/C20H17I3O10/c21-9-6-8(1-2-12(9)24)31-17-10(22)3-7(4-11(17)23)5-13(25)32-20-16(28)14(26)15(27)18(33-20)19(29)30/h1-4,6,14-16,18,20,24,26-28H,5H2,(H,29,30)/p-1/t14-,15-,16+,18-,20+/m0/s1 [H][C@@]1(O)[C@@]([H])(O)[C@]([H])(OC(=O)Cc2cc(I)c(Oc3ccc(O)c(I)c3)c(I)c2)O[C@]([H])(C([O-])=O)[C@@]1([H])O seed:cpd22942 FPEJNMNXCSITJO-KFYUBCHVSA-M MNXM22178 triiodothyroacetate ether glucuronide C20H15I3O10 -2 796.0416 InChI=1S/C20H17I3O10/c21-9-6-8(31-17-10(22)3-7(4-11(17)23)5-13(24)25)1-2-12(9)32-20-16(28)14(26)15(27)18(33-20)19(29)30/h1-4,6,14-16,18,20,26-28H,5H2,(H,24,25)(H,29,30)/p-2/t14-,15-,16+,18-,20+/m0/s1 [H][C@@]1(O)[C@@]([H])(O)[C@]([H])(Oc2ccc(Oc3c(I)cc(CC([O-])=O)cc3I)cc2I)O[C@]([H])(C([O-])=O)[C@@]1([H])O seed:cpd22940 VXVBZMWOWMHXTQ-KFYUBCHVSA-L MNXM22179 4-hydroxy-6-pentylpyran-2-one C10H14O3 0 182.2164 InChI=1S/C10H14O3/c1-2-3-4-5-9-6-8(11)7-10(12)13-9/h6-7,11H,2-5H2,1H3 CCCCCc1cc(O)cc(=O)o1 chebi:66958 YIXLDRQOKWESBI-UHFFFAOYSA-N MNXM22184 trimethylselenonium C3H9Se 1 124.06 InChI=1S/C3H9Se/c1-4(2)3/h1-3H3/q+1 C[Se+](C)C chebi:77058 BWJVPBNHAHLFAZ-UHFFFAOYSA-N MNXM22185 Trinucleotides NA seed:cpd28279 MNXM22187 trihexadecanoylglycerol C51H98O6 0 807.3202 InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3 CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC chebi:77393 PVNIQBQSYATKKL-UHFFFAOYSA-N MNXM22188 1,2,3-tripropanoylglycerol C12H20O6 0 260.2836 InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3 CCC(=O)OCC(COC(=O)CC)OC(=O)CC chebi:88153 YZWRNSARCRTXDS-UHFFFAOYSA-N MNXM22189 Triricinolein C57H104O9 0 933.4303 InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27+ CCCCCCC(O)C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CC(O)CCCCCC)OC(=O)CCCCCCC\C=C\CC(O)CCCCCC hmdb:HMDB38061 ZEMPKEQAKRGZGQ-YAFIDQONSA-N MNXM22211 2-methylthio-cis-ribozeatin NA seed:cpd23013 MNXM22213 tRNA-2-thiouridine34 NA seed:cpd28542 MNXM22215 tRNA-Adenine-22 NA seed:cpd28543 MNXM22216 tRNA-Adenine-58 NA seed:cpd28544 MNXM22217 tRNA-Adenine-9 NA seed:cpd28545 MNXM22218 tRNA-archaeosine NA seed:cpd28572 MNXM22219 tRNA-Arg-adenosine34 NA seed:cpd28546 MNXM22220 tRNA-Arg-inosine34 NA seed:cpd28547 MNXM22222 tRNA-containing-5Me-uridine54 NA seed:cpd28574 MNXM22223 tRNA-Containing-N1-MethylAdenine-22 NA seed:cpd28550 MNXM22224 tRNA-Containing-N1-MethylAdenine-58 NA seed:cpd28551 MNXM22225 tRNA-Containing-N1-MethylAdenine-9 NA seed:cpd28552 MNXM22226 tRNA-Containing-N1-Methylguanine-37 NA seed:cpd28553 MNXM22227 tRNA-Containing-N1-Methylguanine-9 NA seed:cpd28554 MNXM22228 tRNA-Containing-N7-Methylguanine-46 NA seed:cpd28564 MNXM22230 tRNA containing a thionucleotide NA seed:cpd12487 MNXM22231 tRNA-Dihydrouridines NA seed:cpd28566 MNXM22232 tRNA-guanosine18 NA seed:cpd28575 MNXM22233 [tRNA(Ile2)]-cytidine34 C9H14N3O8P(C5H8O6PR)n(C5H8O6PR)n NA seed:cpd20969 MNXM22234 tRNA-Introns NA seed:cpd28569 MNXM22235 tRNA-uridine34 NA seed:cpd28589 MNXM22243 tRNA containing N(6)-methyladenine chebi:16642 MNXM22244 tRNAs-with-CCA NA seed:cpd28600 MNXM22245 tRNAs-with-glutamylated-queuosine NA seed:cpd28601 MNXM22250 Tropocollagens NA NA NA reactome:2060921 NA MNXM22258 Tropomyocins NA seed:cpd28280 MNXM22270 Trypsin chebi:9765 MNXM22277 tuberculostearic acid C19H37O2 -1 297.4964 InChI=1S/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1 CCCCCCCCC(C)CCCCCCCCC([O-])=O chebi:68565 BEOUGZFCUMNGOU-UHFFFAOYSA-M MNXM22278 7-Epi-12-hydroxyjasmonic acid glucoside C18H27O9 -1 387.4021 InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/p-1/b2-1+ OCC1OC(OCC\C=C\CC2C(CC([O-])=O)CCC2=O)C(O)C(O)C1O hmdb:HMDB40706 JFDNMLUPLXZXGV-OWOJBTEDSA-M MNXM22279 Tubulin-acetyl-L-lysine NA seed:cpd28283 MNXM22282 Tubulins NA seed:cpd28284 MNXM22284 tungsten W 0 183.84 InChI=1S/W [W] chebi:27998 WFKWXMTUELFFGS-UHFFFAOYSA-N MNXM22286 TusE-L-cysteine NA seed:cpd28285 MNXM22287 TusE-S-sulfanylcysteine NA seed:cpd28286 MNXM22288 Polysorbate 60 (NF) C18H34O6(C2H4O)w(C2H4O)z(C2H4O)y(C2H4O)x kegg:D05567 MNXM22297 Type-1-transmemberane-domains NA seed:cpd28287 MNXM22298 type-IV-prepillin NA seed:cpd28643 MNXM22305 Tyrosinated-Tubulins NA seed:cpd28288 MNXM22309 Tyrosine-3-monooxygenases NA seed:cpd28289 MNXM22317 (Ubiquitin)n-calmodulin NA seed:cpd12295 MNXM22340 UDP-D-galactosamine C15H24N3O16P2 -1 564.3096 InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-1/t5-,6-,8-,9+,10-,11-,12-,13-,14?/m1/s1 [NH3+][C@H]1C(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O chebi:22099 CYKLRRKFBPBYEI-KIARSPAKSA-M MNXM22342 UDP-D-glucosamine C15H24N3O16P2 -1 564.3096 InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-1/t5-,6-,8-,9-,10-,11-,12-,13-,14?/m1/s1 [NH3+][C@H]1C(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O chebi:22102 CYKLRRKFBPBYEI-VKMSGHKJSA-M MNXM22343 UDP-D-mannose C15H22N2O17P2 -2 564.287 InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,10+,11-,12+,13-,14?/m1/s1 OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H](O)[C@@H]1O chebi:35451 HSCJRCZFDFQWRP-BHARQNLVSA-L MNXM22350 UDP-N-acetyl-alpha-D-glucosamine 3'-phosphate C17H24N3O20P3 -4 683.304 InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/p-4/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 CC(=O)N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1OP([O-])([O-])=O chebi:64353 OGVYJNPFVHQJJS-CFRASDGPSA-J MNXM22356 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl-L-seryl)-L-lysyl-D-alanyl-D-alanine C46H75N11O29P2 0 1308.0915 InChI=1S/C46H75N11O29P2/c1-18(50-40(70)24(47)15-58)36(66)48-13-8-7-9-25(41(71)51-19(2)37(67)52-21(4)43(72)73)54-29(61)11-10-26(44(74)75)55-38(68)20(3)49-39(69)22(5)82-35-31(53-23(6)60)45(84-27(16-59)33(35)64)85-88(79,80)86-87(77,78)81-17-28-32(63)34(65)42(83-28)57-14-12-30(62)56-46(57)76/h12,14,18-22,24-28,31-35,42,45,58-59,63-65H,7-11,13,15-17,47H2,1-6H3,(H,48,66)(H,49,69)(H,50,70)(H,51,71)(H,52,67)(H,53,60)(H,54,61)(H,55,68)(H,72,73)(H,74,75)(H,77,78)(H,79,80)(H,56,62,76)/t18-,19-,20-,21+,22+,24-,25+,26-,27+,28+,31+,32+,33+,34+,35+,42+,45+/m0/s1 [H][C@](N)(CO)C(O)=N[C@@]([H])(C)C(O)=NCCCC[C@@]([H])(N=C(O)CC[C@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(n3ccc(O)nc3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(C)O)C(O)=O)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(C)C(O)=O seed:cpd23325 MHPXOXBTMGUQIU-LYJVGFLESA-N MNXM22357 UDP-N-acetylmuramoyl-L-alanyl-D-isglutaminyl-N6-(L-alanyl-L-alanyl)-L-lysyl-D-alanyl-D-alanine C100H167N11O27P2 0 2017.401 InChI=1S/C100H167N11O27P2/c1-61(2)33-23-34-62(3)35-24-36-63(4)37-25-38-64(5)39-26-40-65(6)41-27-42-66(7)43-28-44-67(8)45-29-46-68(9)47-30-48-69(10)49-31-50-70(11)51-32-52-71(12)56-58-132-139(128,129)138-140(130,131)137-100-86(109-79(20)115)90(89(83(60-113)135-100)136-99-85(108-78(19)114)88(118)87(117)82(59-112)134-99)133-77(18)96(124)105-75(16)95(123)111-80(91(102)119)54-55-84(116)110-81(97(125)106-74(15)94(122)107-76(17)98(126)127)53-21-22-57-103-93(121)73(14)104-92(120)72(13)101/h33,35,37,39,41,43,45,47,49,51,56,72-77,80-83,85-90,99-100,112-113,117-118H,21-32,34,36,38,40,42,44,46,48,50,52-55,57-60,101H2,1-20H3,(H2,102,119)(H,103,121)(H,104,120)(H,105,124)(H,106,125)(H,107,122)(H,108,114)(H,109,115)(H,110,116)(H,111,123)(H,126,127)(H,128,129)(H,130,131)/b62-35+,63-37+,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-51-,71-56-/t72-,73-,74+,75-,76+,77+,80+,81-,82+,83+,85+,86+,87+,88+,89+,90+,99+,100+/m0/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O[C@]([H])(C)C(O)=N[C@@]([H])(C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCCCN=C(O)[C@]([H])(C)N=C(O)[C@]([H])(C)N)C(O)=N[C@]([H])(C)C(O)=N[C@]([H])(C)C(O)=O)C(O)=N)[C@@]1([H])N=C(C)O)=C(\C)CCC=C(C)C seed:cpd23323 SPNUHDHMVZBORE-XUQLFXMQSA-N MNXM22364 Unbranched cardiolipin 0 NA seed:cpd16670 MNXM22365 Unbranched phosphatidylethanolamine 0 NA seed:cpd16673 MNXM22366 Unbranched phosphatidylglycerol C23H41N2O8PRS -1 NA seed:cpd16676 MNXM22367 Unbranched, D-alanine lipoteichoic acid C27H49N2O8PRS -1 NA seed:cpd16688 MNXM22368 Unbranched, glucose lipoteichoic acid C81H148O17P2 -2 1454 NA seed:cpd16682 MNXM22369 Unbranched, N-acetyl-D-glucosamine lipoteichoic acid C40H74O10P -1 745 NA seed:cpd16685 MNXM22370 Unbranched, unsubstituted lipoteichoic acid C73H140O17P2 -2 1350 NA seed:cpd16679 MNXM22376 unknown 2 C5H17NO11P -1 298 NA seed:cpd15645 MNXM22377 Unknown Product C8H10N2O6 230 NA seed:cpd17036 MNXM22379 Unsaturated lipid NA NA NA reactome:1222455 NA MNXM22380 Unstable-RecA-Filament-DNA-Complex NA seed:cpd28305 MNXM22385 Uracil16-in-tRNAs NA seed:cpd28308 MNXM22386 Uracil17-in-tRNAs NA seed:cpd28309 MNXM22388 Uracil20-in-tRNAs NA seed:cpd28310 MNXM22389 Uracil20a-in-tRNAs NA seed:cpd28311 MNXM22390 Uracil20b-in-tRNAs NA seed:cpd28312 MNXM22391 Uracil47-in-tRNAs NA seed:cpd28313 MNXM22394 urate D-ribonucleotide C10H11N4O10P -2 378.19 InChI=1S/C10H13N4O10P/c15-4-2(1-23-25(20,21)22)24-8(5(4)16)14-6-3(11-10(14)19)7(17)13-9(18)12-6/h2,4-5,8,15-16H,1H2,(H,11,19)(H2,20,21,22)(H2,12,13,17,18)/p-2/t2-,4-,5-,8-/m1/s1 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c2[nH]c(=O)[nH]c(=O)c2[nH]c1=O chebi:17145 YWNXQSHHYSTFPH-UMMCILCDSA-L MNXM22405 URIDYLYL-PROTEIN-PII NA seed:cpd28298 MNXM22409 UV NA seed:cpd28299 MNXM22413 Val-tRNA1-Adenine37 NA seed:cpd28322 MNXM22414 Val-tRNA1-N6-MeAdenine37 NA seed:cpd28323 MNXM22416 Val-Tyr C14H20N2O4 0 280.3196 InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1 CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C([O-])=O chebi:73703 VEYJKJORLPYVLO-RYUDHWBXSA-N MNXM22417 valacyclovir C13H21N6O4 1 325.3431 InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/p+1/t8-/m0/s1 CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O chebi:35854 HDOVUKNUBWVHOX-QMMMGPOBSA-O MNXM22418 valeronitrile C5H9N 0 83.1317 InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3 CCCCC#N seed:cpd25466 RFFFKMOABOFIDF-UHFFFAOYSA-N MNXM22421 valganciclovir C14H24N6O5 2 356.3765 InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/p+2/t8?,9-/m0/s1 CC(C)[C@H]([NH3+])C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)[nH+]c2=O chebi:63635 WPVFJKSGQUFQAP-GKAPJAKFSA-P MNXM22422 validamycin A C20H36NO13 1 498.4982 InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/p+1/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1 OC[C@H]1C[C@H]([NH2+][C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chebi:90869 JARYYMUOCXVXNK-CSLFJTBJSA-O MNXM22433 viral-precursor-polyprotein NA seed:cpd28645 MNXM22434 viral-precursor-polyprotein-fragments NA seed:cpd28646 MNXM22446 vomifoliol C13H20O3 0 224.2961 InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+ CC(O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C chebi:28258 KPQMCAKZRXOZLB-AATRIKPKSA-N MNXM22450 LeuktrB4wcooh C20H28O6 -2 NA bigg:leuktrB4wcooh NA MNXM22451 Wharachd C20H31O3 -1 NA bigg:wharachd NA MNXM22454 wighteone C20H17O5 -1 337.3465 InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3/p-1 CC(C)=CCc1c([O-])cc2occ(-c3ccc(O)cc3)c(=O)c2c1O chebi:10038 KIMDVVKVNNSHGZ-UHFFFAOYSA-M MNXM22459 xanthan dimer C115H184O59P2 -4 2572.6058 InChI=1S/C115H188O59P2/c1-53(2)23-13-24-54(3)25-14-26-55(4)27-15-28-56(5)29-16-30-57(6)31-17-32-58(7)33-18-34-59(8)35-19-36-60(9)37-20-38-61(10)39-21-40-62(11)41-22-42-63(12)43-44-153-175(149,150)174-176(151,152)173-113-90(142)82(134)94(70(51-122)161-113)163-112-92(144)99(168-115-101(80(132)75(127)67(48-119)158-115)170-110-89(141)84(136)98(103(172-110)105(147)148)167-107-86(138)78(130)73(125)65(46-117)155-107)95(71(52-123)160-112)164-108-87(139)81(133)93(69(50-121)159-108)162-111-91(143)96(76(128)68(49-120)156-111)165-114-100(79(131)74(126)66(47-118)157-114)169-109-88(140)83(135)97(102(171-109)104(145)146)166-106-85(137)77(129)72(124)64(45-116)154-106/h23,25,27,29,31,33,35,37,39,41,43,64-103,106-144H,13-22,24,26,28,30,32,34,36,38,40,42,44-52H2,1-12H3,(H,145,146)(H,147,148)(H,149,150)(H,151,152)/p-4/b54-25+,55-27+,56-29+,57-31+,58-33+,59-35+,60-37+,61-39+,62-41+,63-43+/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97+,98+,99-,100+,101+,102+,103+,106+,107+,108-,109-,110-,111+,112+,113-,114-,115-/m1/s1 [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@]5([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]6([H])O)[C@]([H])(O)[C@@]5([H])O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]3([H])O[C@]3([H])O[C@]([H])(C([O-])=O)[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)=C(\C)CCC=C(C)C seed:cpd23574 XLCWVZZEIFORCS-UYKHHSJGSA-J MNXM22460 Xanthine-dehydrogenases NA seed:cpd28349 MNXM22461 Xanthine-oxidases NA seed:cpd28350 MNXM22463 XLFG-Xyloglucans NA seed:cpd28347 MNXM22465 Xyl-Glc-EGF-like-domain NA seed:cpd28352 MNXM22469 xylogalacturonan chebi:27343 MNXM22470 xylooligosaccharide chebi:62864 MNXM22472 Yersiniabactin C21H26N3O4S3 -1 480.644 InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/p-1/t12-,13+,15+,17?,21+/m0/s1 [H][C@]1(CSC(N1)[C@@]1([H])CSC(=N1)c1ccccc1O)[C@@H](O)C(C)(C)C1=N[C@](C)(CS1)C([O-])=O chebi:29707 JHYVWAMMAMCUIR-VQNLDRKJSA-M MNXM22473 YHAV-DEGRADATION-SUBSTRATE-MRNA NA seed:cpd28362 MNXM22474 YHAV-DEGRADATION-SUBSTRATE-RRNA NA seed:cpd28363 MNXM22481 (4S)-4-(5,5-dimethylcyclohex-1-en-1-yl)-4-hydroxycyclohex-1-ene-1-carboxylic acid C15H21O3 -1 249.326 InChI=1S/C15H22O3/c1-14(2)7-3-4-12(10-14)15(18)8-5-11(6-9-15)13(16)17/h4-5,18H,3,6-10H2,1-2H3,(H,16,17)/p-1/t15-/m1/s1 CC1(C)CCC=C(C1)[C@]1(O)CCC(=CC1)C([O-])=O seed:cpd23938 LADBPVPUWQYSSY-OAHLLOKOSA-M MNXM22482 -4-(6-hydroxy-5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carboxylic acid C15H21O3 -1 249.326 InChI=1S/C15H22O3/c1-15(2)9-3-4-12(13(15)16)10-5-7-11(8-6-10)14(17)18/h4,7,10,13,16H,3,5-6,8-9H2,1-2H3,(H,17,18)/p-1 CC1(C)CCC=C(C2CCC(=CC2)C([O-])=O)C1O seed:cpd23939 FJYXXUMBAWFLEI-UHFFFAOYSA-M MNXM22483 4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohexa-1,3-diene-1-carboxylic acid C15H19O2 -1 231.3107 InChI=1S/C15H20O2/c1-15(2)9-3-4-13(10-15)11-5-7-12(8-6-11)14(16)17/h4-5,7H,3,6,8-10H2,1-2H3,(H,16,17)/p-1 CC1(C)CCC=C(C1)C1=CC=C(CC1)C([O-])=O seed:cpd23940 FLTRYYPYDXSVMK-UHFFFAOYSA-M MNXM22484 alpha,epsilon-diketopimelate C7H6O6 -2 186.12 InChI=1S/C7H8O6/c8-4(6(10)11)2-1-3-5(9)7(12)13/h1-3H2,(H,10,11)(H,12,13)/p-2 [O-]C(=O)C(=O)CCCC(=O)C([O-])=O seed:cpd24553 DYOMGPBEPIHZAA-UHFFFAOYSA-L MNXM22485 Alpha-CEHC C16H21O4 -1 277.3361 InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)/p-1 Cc1c(C)c2OC(C)(CCC([O-])=O)CCc2c(C)c1O chebi:88427 AXODOWFEFKOVSH-UHFFFAOYSA-M MNXM22486 alpha-Chaconine C45H74NO14 1 853.0668 InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/p+1/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1 [H][C@]12CC[C@H](C)C[NH+]1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O chebi:10219 TYNQWWGVEGFKRU-AJDPQWBVSA-O MNXM22487 alpha-Chamigrene C15H24 0 204.3511 InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3/t15-/m1/s1 CC1=CC[C@@]2(CC1)C(C)=CCCC2(C)C chebi:10220 SIBCECUUMHIAAM-OAHLLOKOSA-N MNXM22489 alpha-Cubebene C15H24 0 204.3511 InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1 [H][C@]12[C@@H](CC[C@@H](C)[C@]11CC=C(C)[C@]21[H])C(C)C chebi:10224 XUEHVOLRMXNRKQ-KHMAMNHCSA-N MNXM22490 DFA I C12H20O10 0 324.2812 InChI=1S/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2/t5-,6-,7?,8?,9+,10+,11?,12?/m1/s1 [H][C@]1(CO)OC2(COC3(CO2)O[C@]([H])(CO)C([H])(O)[C@]3([H])O)[C@@]([H])(O)C1([H])O seed:cpd22255 DKOQIDXJOZQKIG-IWVYUFMMSA-N MNXM22491 DFA III C11H18O9 0 294.2552 InChI=1S/C11H18O9/c12-1-4-6(14)8-10(18-4)17-3-11(20-8)9(16)7(15)5(2-13)19-11/h4-10,12-16H,1-3H2/t4-,5-,6-,7-,8+,9+,10-,11?/m1/s1 [H][C@]1(CO)O[C@@]2([H])OCC3(O[C@]([H])(CO)[C@@]([H])(O)[C@]3([H])O)O[C@@]2([H])[C@]1([H])O seed:cpd26851 MQTDVMQAXSPEHQ-ILVRKJQDSA-N MNXM22492 alpha-D-xylosyl-(1->6)-beta-D-glucosyl- (1->4)-beta-D-glucose C17H30O15 0 474.4111 InChI=1S/C17H30O15/c18-1-5-14(10(23)11(24)15(27)30-5)32-17-13(26)9(22)8(21)6(31-17)3-29-16-12(25)7(20)4(19)2-28-16/h4-27H,1-3H2/t4-,5-,6-,7+,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 [H][C@@]1(O)CO[C@]([H])(OC[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(CO)O[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O seed:cpd22259 BSCUNSVAACYEAI-CHIDMJEYSA-N MNXM22493 alpha-fenchocamphorone C9H14O 0 138.2069 InChI=1S/C9H14O/c1-9(2)6-3-4-7(9)8(10)5-6/h6-7H,3-5H2,1-2H3 CC1(C)C2CCC1C(=O)C2 seed:cpd23304 DOCLMTQMWGMALI-UHFFFAOYSA-N MNXM22494 10-oxo-9-hydroxy-12Z-octadecenoic acid C18H31O4 -1 311.4369 InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,17,20H,2-6,8-9,11-15H2,1H3,(H,21,22)/p-1/b10-7- [H]\C(CCCCC)=C(/[H])CC(=O)C(O)CCCCCCCC([O-])=O seed:cpd25377 KUSHOISAFGTTRU-YFHOEESVSA-M MNXM22495 alpha-L-galactopyranose-6-sulfate-(1,3)-beta-D-galactose C12H21O14S -1 421.352 InChI=1S/C12H22O14S/c13-1-3-6(15)10(9(18)11(19)24-3)26-12-8(17)7(16)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H,20,21,22)/p-1/t3-,4+,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@@H](COS([O-])(=O)=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1O metacyc:CPD-13440 OGOQYJKFPIVMII-IPMGPSSHSA-M MNXM22496 1-naphthylacetamide C12H11NO 0 185.2218 InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14) [O-]C(=[NH2+])Cc1cccc2ccccc12 envipath:5882df9c-dae1-4d80-a40e-db4724271456/compound/1f07634f-4c6e-4736-af3c-056f147f94c7 XFNJVKMNNVCYEK-UHFFFAOYSA-N MNXM22497 alpha-patchoulene C15H24 0 204.3511 InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h5,10,12-13H,6-9H2,1-4H3 CC1CCC23C1CC(CC=C2C)C3(C)C seed:cpd22943 KVQOADNSNSUAJT-UHFFFAOYSA-N MNXM22498 alpha-solanine C45H74NO15 1 869.0662 InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/p+1/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42+,43+,44-,45-/m0/s1 [H][C@@]1(C)[C@@]2([H])CC[C@]([H])(C)C[NH+]2[C@@]2([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]12[H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O seed:cpd25605 ZGVSETXHNHBTRK-DCQIYAARSA-O MNXM22501 beta-acoradiene C15H24 0 204.3511 InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14?,15?/m1/s1 [H][C@@]1(C)CCC([H])(C(C)=C)C11CCC(C)=CC1 seed:cpd25108 DVBSKQAFCDJNSL-WLYUNCDWSA-N MNXM22502 beta-cedrene C15H24 0 204.3511 InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m1/s1 [H][C@@]1(C)CC[C@@]2([H])C(C)(C)[C@@]3([H])C[C@@]12CCC3=C seed:cpd25415 DYLPEFGBWGEFBB-OSFYFWSMSA-N MNXM22503 beta-copaene C15H24 0 204.3511 InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1 [H][C@@]12C3C(=C)CC[C@]1([H])[C@]3(C)CC[C@H]2C(C)C chebi:64799 UPVZPMJSRSWJHQ-XIQJJJERSA-N MNXM22506 oligosaccharide with beta-D-xylopyranosyl-(1->4)-alpha-D-xylopyranose at the reducing end C10H17O9R 0 O[C@H]1OC[C@@H](O[C@@H]2OC[C@@H](O[*])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O metacyc:CPD-7267 MNXM22507 oligosaccharide with beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose at the reducing end C15H25O13R 0 O[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O metacyc:CPD-7266 MNXM22509 beta-fenchocamphorone C11H18O 0 166.26 InChI=1S/C11H18O/c1-10(2)6-7-5-8(10)11(3,4)9(7)12/h7-8H,5-6H2,1-4H3 CC1(C)CC2CC1C(C)(C)C2=O seed:cpd23305 SGMAIFOCTCLBCB-UHFFFAOYSA-N MNXM22510 beta-Gurjunene C15H24 0 204.3511 InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-14H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,14-/m1/s1 [H][C@]12CCC(=C)[C@@]1([H])[C@H]1[C@@H](CC[C@H]2C)C1(C)C chebi:80940 IRCZVRWQUNZGSH-DKTYCGPESA-N MNXM22511 beta-homoalanine-beta-homoleucine C11H22N2O3 0 230.304 InChI=1S/C11H22N2O3/c1-7(2)4-9(6-11(15)16)13-10(14)5-8(3)12/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1 [H][C@@](C)([NH3+])CC([O-])=[NH+][C@@]([H])(CC(C)C)CC([O-])=O seed:cpd23801 YVNOSMHDDYFOEO-IUCAKERBSA-N MNXM22512 beta-homovaline-beta-homoalanine-beta-homoleucine C17H33N3O4 0 343.4616 InChI=1S/C17H33N3O4/c1-10(2)6-13(8-17(23)24)20-15(21)7-12(5)19-16(22)9-14(18)11(3)4/h10-14H,6-9,18H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13-,14+/m0/s1 [H][C@](C)(CC([O-])=[NH+][C@@]([H])(CC(C)C)CC([O-])=O)[NH+]=C([O-])C[C@@]([H])([NH3+])C(C)C seed:cpd23800 IUVBKBWWRUPUTB-MELADBBJSA-N MNXM22513 beta-longipinene C15H24 0 204.3511 InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h11-13H,1,5-9H2,2-4H3 CC12CCCC(C)(C)C3C1CCC(=C)C23 seed:cpd25410 DQOVXHMHLOWECL-UHFFFAOYSA-N MNXM22514 beta-patchoulene C15H24 0 204.3511 InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3 CC1CCC2=C1CC1CCC2(C)C1(C)C seed:cpd22944 CSKINCSXMLCMAR-UHFFFAOYSA-N MNXM22515 beta-ylangene C15H24 0 204.3511 InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11?,12-,13-,14?,15+/m1/s1 [H][C@@]12CCC(=C)C3([H])[C@]1([H])C([H])(CC[C@@]23C)C(C)C seed:cpd25431 UPVZPMJSRSWJHQ-KYRRZXGASA-N MNXM22516 (S)-gamma-Calacorene C15H20 0 200.3193 InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7-10,12H,6H2,1-4H3 CC(C)C1=CCC(C)c2ccc(C)cc12 hmdb:HMDB36451 YLIAZCIBLKJTKN-UHFFFAOYSA-N MNXM22518 gamma-Glu-Cys-gamma-Glu-Cys-beta-Ala C19H29N5O10S2 551.586 NA seed:cpd23908 MNXM22520 gamma-patchoulene C15H24 0 204.3511 InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10,12-13H,2,5-9H2,1,3-4H3 CC1CCC23C1CC(CCC2=C)C3(C)C seed:cpd22945 SLTLKLCDQWGISZ-UHFFFAOYSA-N MNXM22521 delta-cuprenene C15H24 0 204.3511 InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8,13H,1,5,7,9-11H2,2-4H3 CC1(C)CCCC1(C)C1CCC(=C)C=C1 seed:cpd25110 QPXHUMFBJLASJO-UHFFFAOYSA-N MNXM22522 delta2,5-3,4,4-trimethylpimelyl-CoA C31H43N7O19P3S -5 942.698 InChI=1S/C31H48N7O19P3S/c1-17(30(2,3)8-6-20(40)41)12-21(42)61-11-10-33-19(39)7-9-34-28(45)25(44)31(4,5)14-54-60(51,52)57-59(49,50)53-13-18-24(56-58(46,47)48)23(43)29(55-18)38-16-37-22-26(32)35-15-36-27(22)38/h6,8,12,15-16,18,23-25,29,43-44H,7,9-11,13-14H2,1-5H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/b8-6+,17-12+ [H]\C(=C(\[H])C(C)(C)C(\C)=C(/[H])C(=O)SCC[NH+]=C([O-])CC[NH+]=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C([O-])=O seed:cpd25382 DEQKKPDRDCEPQL-GBVVBBQNSA-I MNXM22523 (5Z)-eicosenoyl-CoA C41H68N7O17P3S -4 1056.004 InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h17-18,28-30,34-36,40,51-52H,4-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b18-17-/t30-,34-,35-,36+,40-/m1/s1 CCCCCCCCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi:85268 BSDNSNWHAZZYHM-KMYHARBQSA-J MNXM22524 4-hydroxy-cis-8-sphingenine C18H38NO3 1 316.4987 InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/p+1/b11-10-/t16-,17+,18-/m0/s1 CCCCCCCCC\C=C/CCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO metacyc:CPD-17588 CQKNELOTFUSOTP-OGAXSGQXSA-O MNXM22526 iota-neocarrahexaose sulfate C36H50O46S6 -6 1416 InChI=1S/C36H56O46S6/c37-1-7-19(77-83(45,46)47)23(14(41)31(44)66-7)74-35-29(81-87(57,58)59)26-17(11(70-35)5-64-26)72-33-16(43)25(21(9(3-39)68-33)79-85(51,52)53)76-36-30(82-88(60,61)62)27-18(12(71-36)6-65-27)73-32-15(42)24(20(8(2-38)67-32)78-84(48,49)50)75-34-28(80-86(54,55)56)22-13(40)10(69-34)4-63-22/h7-44H,1-6H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/t7-,8-,9-,10-,11-,12-,13+,14-,15-,16-,17+,18+,19+,20+,21+,22+,23-,24-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36-/m1/s1/CRV:83.6,84.6,85.6,86.6,87.6,88.6 NA seed:cpd23883 NA MNXM22527 iota-neocarratetraose sulfate C24H34O31S4 -4 950 InChI=1S/C24H38O31S4/c25-1-5-13(52-56(31,32)33)16(10(28)21(30)45-5)50-24-20(55-59(40,41)42)18-12(8(48-24)4-44-18)49-22-11(29)17(14(6(2-26)46-22)53-57(34,35)36)51-23-19(54-58(37,38)39)15-9(27)7(47-23)3-43-15/h5-30H,1-4H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/t5-,6-,7-,8-,9+,10-,11-,12+,13+,14+,15+,16-,17-,18+,19-,20-,21-,22+,23-,24-/m1/s1/CRV:56.6,57.6,58.6,59.6 NA seed:cpd23882 NA MNXM22528 (2Z,6Z,10Z,14Z,18Z,22Z,26E)-octaprenyl diphosphate C40H65O7P2 -3 719.8891 InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21-,36-23-,37-25-,38-27-,39-29-,40-31- [H]\C(CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP([O-])([O-])=O)=C(\C)CCC=C(C)C seed:cpd23178 IKKLDISSULFFQO-RBOJCQFOSA-K MNXM22530 11-hydroxydodecanoate C12H23O3 -1 215.3098 InChI=1S/C12H24O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 CC(O)CCCCCCCCCC([O-])=O chebi:76628 KQGAHNAFXMVSGY-UHFFFAOYSA-M MNXM22531 3beta,6alpha-dihydroxy-5alpha-cholesta-9(11),24-dien-23-one C27H42O3 0 414.6206 InChI=1S/C27H42O3/c1-16(2)12-19(29)13-17(3)21-6-7-22-20-15-25(30)24-14-18(28)8-10-27(24,5)23(20)9-11-26(21,22)4/h9,12,17-18,20-22,24-25,28,30H,6-8,10-11,13-15H2,1-5H3/t17?,18-,20?,21?,22?,24+,25-,26?,27?/m0/s1 [H][C@]12C[C@@H](O)CCC1(C)C1=CCC3(C)C(CCC3C1C[C@@H]2O)C(C)CC(=O)C=C(C)C lipidmaps:LMST01010346 JMTGPYQQNHOZAL-MQQVFALHSA-N MNXM22532 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C90H156N4O39 -2 1918.2061 InChI=1S/C90H158N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(108)94-54(55(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-122-84-74(115)73(114)77(63(49-100)126-84)127-85-75(116)81(70(111)60(46-97)124-85)129-83-67(93-53(5)103)78(69(110)59(45-96)123-83)128-86-76(117)82(71(112)61(47-98)125-86)133-90(88(120)121)43-57(106)66(92-52(4)102)80(132-90)72(113)62(48-99)130-89(87(118)119)42-56(105)65(91-51(3)101)79(131-89)68(109)58(107)44-95/h20-21,38,40,54-63,65-86,95-100,104-107,109-117H,6-19,22-37,39,41-50H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,108)(H,118,119)(H,120,121)/p-2/b21-20-,40-38+/t54-,55+,56?,57?,58+,59?,60?,61?,62+,63?,65+,66+,67?,68+,69+,70-,71-,72+,73+,74?,75?,76?,77+,78+,79?,80?,81-,82-,83-,84+,85-,86-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DT07 PQHHWIAFPMPNLO-XQPJGKMXSA-L MNXM22533 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C85H151N4O36 -1 1805.1142 InChI=1S/C85H152N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(102)89-51(52(99)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-114-81-70(109)69(108)74(58(45-94)118-81)121-82-71(110)77(66(105)56(43-92)116-82)123-80-63(88-50(5)98)68(107)73(57(44-93)117-80)120-83-72(111)78(75(59(46-95)119-83)122-79-62(87-49(4)97)67(106)65(104)55(42-91)115-79)125-85(84(112)113)40-53(100)61(86-48(3)96)76(124-85)64(103)54(101)41-90/h36,38,51-59,61-83,90-95,99-101,103-111H,6-35,37,39-47H2,1-5H3,(H,86,96)(H,87,97)(H,88,98)(H,89,102)(H,112,113)/p-1/b38-36+/t51-,52+,53?,54+,55?,56?,57?,58?,59?,61+,62?,63?,64+,65-,66-,67+,68+,69+,70?,71?,72?,73+,74+,75-,76?,77-,78+,79-,80-,81+,82-,83-,85-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FI04 GFGBEUSEMOHBFW-FUARRSKFSA-M MNXM22534 Fucalpha1-2Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C62H115NO21 0 1210.5706 InChI=1S/C62H115NO21/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(69)63-42(43(67)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-77-59-54(75)53(74)56(47(39-66)81-59)82-61-55(76)57(51(72)46(38-65)79-61)83-62-58(52(73)50(71)45(37-64)80-62)84-60-49(70)44(68)36-41(3)78-60/h32,34,41-47,49-62,64-68,70-76H,4-31,33,35-40H2,1-3H3,(H,63,69)/b34-32+/t41?,42-,43+,44?,45?,46?,47?,49-,50-,51-,52-,53+,54?,55?,56+,57-,58?,59+,60-,61-,62+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O[C@@H]3OC(C)CC(O)[C@@H]3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AA03 UIYFWLOQSVYURZ-UHXSSTGESA-N MNXM22535 1-(10-methyl-hexadecanyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol C40H74O3 0 603.0138 InChI=1S/C40H74O3/c1-3-4-5-15-20-32(2)21-16-11-7-6-9-13-18-27-42-31-34(30-41)43-28-19-14-10-8-12-17-22-33-23-24-37-38(29-33)40-36-26-25-35(36)39(37)40/h32-41H,3-31H2,1-2H3/t32?,33?,34-,35?,36?,37?,38?,39?,40?/m0/s1 [H][C@](CO)(COCCCCCCCCCC(C)CCCCCC)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGL02030027 AIMQTPSHUZJHGO-GNWMXRPMSA-N MNXM22536 5Z-Dodecen-1-ol C12H24O 0 184.3184 InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h7-8,13H,2-6,9-12H2,1H3/b8-7- CCCCCC\C=C/CCCCO lipidmaps:LMFA05000155 OTJWLIMIKGBSSN-FPLPWBNLSA-N MNXM22537 methyl 8-hydroperoxy-5,9,11,14,17-eicosapentaenoate C21H32O4 0 348.4764 InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-11-14-17-20(25-23)18-15-12-13-16-19-21(22)24-2/h4-5,7-8,10-12,14-15,17,20,23H,3,6,9,13,16,18-19H2,1-2H3/b5-4-,8-7-,11-10-,15-12-,17-14+ CC\C=C/C\C=C/C\C=C/C=C/C(C\C=C/CCCC(=O)OC)OO lipidmaps:LMFA03070015 RPNGXJGENMMHNE-YMSLFUGYSA-N MNXM22538 5beta-Cholest-25-ene-3alpha,7alpha,12alpha-triol C27H46O3 0 418.6523 InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h17-25,28-30H,1,6-15H2,2-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)=C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030036 RLQDOQMQCAYWQZ-XJZYBRFWSA-N MNXM22539 14-methylpentadecan-1-ol C16H34O 0 242.4406 InChI=1S/C16H34O/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17/h16-17H,3-15H2,1-2H3 CC(C)CCCCCCCCCCCCCO chebi:84910 CFSSWEQYBLCBLH-UHFFFAOYSA-N MNXM22540 3beta-Hydroxy-5beta-cholestan-26-oic acid C27H45O3 -1 417.6449 InChI=1S/C27H46O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17-24,28H,5-16H2,1-4H3,(H,29,30)/p-1/t17-,18?,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04030053 GMTQWYNNGJJVNK-GBAPSEQASA-M MNXM22541 GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C98H169N5O45 -2 2137.3981 InChI=1S/C98H171N5O45/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-67(120)102-56(57(115)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)52-135-92-79(128)78(127)82(64(48-108)138-92)141-93-80(129)88(147-97(95(131)132)42-58(116)69(99-53(3)112)86(145-97)73(122)60(118)44-104)84(66(50-110)139-93)143-91-72(101-55(5)114)85(76(125)63(47-107)137-91)144-94-81(130)89(83(65(49-109)140-94)142-90-71(100-54(4)113)77(126)75(124)62(46-106)136-90)148-98(96(133)134)43-59(117)70(103-68(121)51-111)87(146-98)74(123)61(119)45-105/h20-21,38,40,56-66,69-94,104-111,115-119,122-130H,6-19,22-37,39,41-52H2,1-5H3,(H,99,112)(H,100,113)(H,101,114)(H,102,120)(H,103,121)(H,131,132)(H,133,134)/p-2/b21-20-,40-38+/t56-,57+,58?,59?,60+,61+,62?,63?,64?,65?,66?,69+,70+,71?,72?,73+,74+,75-,76-,77+,78+,79?,80?,81?,82+,83-,84-,85+,86?,87?,88+,89+,90-,91-,92+,93-,94-,97-,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CA07 RCZDUJXVAPBEMA-ZXCURBDGSA-L MNXM22542 2E-Octadecenal C18H34O 0 266.462 InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h16-18H,2-15H2,1H3/b17-16+ [H]C(=O)\C=C\CCCCCCCCCCCCCCC lipidmaps:LMFA06000232 AHQSSWHOKBCJFA-WUKNDPDISA-N MNXM22543 stigmasta-7,22E,25-trien-3beta-ol C29H46O 0 410.6749 InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,20-23,25-27,30H,2,7,10,12-18H2,1,3-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1 [H][C@@](C)(\C=C\[C@@H](CC)C(C)=C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01040138 IMWBKGMKWXIXEQ-FXIAWGAOSA-N MNXM22544 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C85H150N3O40 -1 1854.0971 InChI=1S/C85H151N3O40/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(100)88-47(48(97)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-115-79-67(109)65(107)71(54(41-93)121-79)122-81-69(111)76(62(104)52(39-91)117-81)126-82-68(110)75(61(103)51(38-90)118-82)125-78-58(87-46(5)96)74(124-80-66(108)64(106)59(101)44(3)116-80)72(55(42-94)120-78)123-83-70(112)77(63(105)53(40-92)119-83)128-85(84(113)114)36-49(98)57(86-45(4)95)73(127-85)60(102)50(99)37-89/h32,34,44,47-55,57-83,89-94,97-99,101-112H,6-31,33,35-43H2,1-5H3,(H,86,95)(H,87,96)(H,88,100)(H,113,114)/p-1/b34-32+/t44?,47-,48+,49?,50+,51?,52?,53?,54?,55?,57+,58?,59+,60+,61-,62-,63-,64?,65+,66-,67?,68?,69?,70?,71+,72+,73?,74+,75-,76-,77-,78-,79+,80+,81-,82+,83-,85-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GH02 XONILLRIDSIFMZ-LSFVMEQJSA-M MNXM22545 9Z,14Z-Octadecadien-12-ynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,9-10H,2-3,6-8,11,14-17H2,1H3,(H,19,20)/p-1/b5-4-,10-9- CCC\C=C/CCC\C=C/CC#CCCCCC([O-])=O lipidmaps:LMFA01030735 VFYDOTWODCSOBH-ACHWKMRWSA-M MNXM22546 GlcNAcbeta1-6GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C70H127N3O28 0 1458.7607 InChI=1S/C70H127N3O28/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(81)73-43(44(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)39-92-68-60(89)58(87)63(47(37-76)96-68)99-69-61(90)59(88)64(48(38-77)97-69)100-70-62(91)65(55(84)46(36-75)95-70)101-67-52(72-42(4)79)57(86)54(83)49(98-67)40-93-66-51(71-41(3)78)56(85)53(82)45(35-74)94-66/h31,33,43-49,51-70,74-77,80,82-91H,5-30,32,34-40H2,1-4H3,(H,71,78)(H,72,79)(H,73,81)/b33-31+/t43-,44+,45?,46?,47?,48?,49?,51?,52?,53+,54-,55-,56+,57+,58+,59+,60?,61?,62?,63+,64-,65-,66+,67-,68+,69-,70-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BD02 FBHPIZPNTWNRIL-UJTOGSKWSA-N MNXM22547 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C90H161N3O41 0 1941.2368 InChI=1S/C90H161N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-58(103)93-50(51(102)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)45-119-85-73(116)69(112)76(55(42-97)127-85)128-89-74(117)81(64(107)53(40-95)123-89)133-83-59(91-48(5)100)79(131-87-71(114)67(110)62(105)47(4)121-87)78(57(44-99)126-83)130-90-75(118)82(65(108)54(41-96)124-90)134-84-60(92-49(6)101)80(132-88-72(115)68(111)63(106)52(39-94)122-88)77(56(43-98)125-84)129-86-70(113)66(109)61(104)46(3)120-86/h35,37,46-47,50-57,59-90,94-99,102,104-118H,7-34,36,38-45H2,1-6H3,(H,91,100)(H,92,101)(H,93,103)/b37-35+/t46?,47?,50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61+,62+,63-,64-,65-,66?,67?,68-,69+,70-,71-,72?,73?,74?,75?,76+,77+,78+,79+,80+,81-,82-,83-,84-,85+,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CJ03 GZWZBDCQPLPCKE-MKEKMGOESA-N MNXM22548 3,5,6,7,8,3',4'-Heptamethoxyflavone C22H24O9 0 432.4206 InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H,1-7H3 COc1ccc(cc1OC)-c1oc2c(OC)c(OC)c(OC)c(OC)c2c(=O)c1OC lipidmaps:LMPK12113345 SSXJHQZOHUYEGD-UHFFFAOYSA-N MNXM22549 9-tridecynoic acid C13H21O2 -1 209.3052 InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-3,6-12H2,1H3,(H,14,15)/p-1 CCCC#CCCCCCCCC([O-])=O lipidmaps:LMFA01030602 IRTOCVRQBHTLDD-UHFFFAOYSA-M MNXM22550 4-oxo-docosanoic acid C22H41O3 -1 353.5597 InChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h2-20H2,1H3,(H,24,25)/p-1 CCCCCCCCCCCCCCCCCCC(=O)CCC([O-])=O lipidmaps:LMFA01060143 HZKNWRQSWZMFSK-UHFFFAOYSA-M MNXM22551 1-(6-[3]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phospho-(1'-sn-glycerol) C44H72O9P -1 776.0114 InChI=1S/C44H73O9P/c45-24-30(46)25-52-54(48,49)53-27-31(26-51-40(47)12-8-5-7-11-29-14-16-37-39(23-29)44-35-20-18-33(35)42(37)44)50-21-9-4-2-1-3-6-10-28-13-15-36-38(22-28)43-34-19-17-32(34)41(36)43/h28-39,41-46H,1-27H2,(H,48,49)/p-1/t28?,29?,30-,31+,32?,33?,34?,35?,36?,37?,38?,39?,41?,42?,43?,44?/m0/s1 [H][C@](O)(CO)COP([O-])(=O)OC[C@@]([H])(COC(=O)CCCCCC1CCC2C(C1)C1C3CCC3C21)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGP04110003 JJLVYWJOBDTSOM-NHQYVWKGSA-M MNXM22552 3-bromohexadecanoic acid C16H30BrO2 -1 334.313 InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15H,2-14H2,1H3,(H,18,19)/p-1 CCCCCCCCCCCCCC(Br)CC([O-])=O lipidmaps:LMFA01030674 RGAZRPDRVKDCPI-UHFFFAOYSA-M MNXM22553 (20S,22E)-3beta-Hydroxy-5alpha-chol-22-en-24-oic Acid C24H37O3 -1 373.5493 InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h4,9,15-21,25H,5-8,10-14H2,1-3H3,(H,26,27)/p-1/b9-4+/t15-,16-,17-,18-,19+,20-,21-,23-,24+/m0/s1 [H][C@](C)(\C=C\C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010324 RDDXJZKKQGXAHS-PMOKAGDPSA-M MNXM22554 GalNAcbeta1-3Galalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C89H157N4O41 -1 1939.2016 InChI=1S/C89H158N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(106)93-50(51(103)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-121-84-72(115)71(114)77(58(44-99)127-84)130-86-74(117)80(132-85-73(116)79(66(109)55(41-96)124-85)131-83-62(91-48(4)101)69(112)65(108)54(40-95)123-83)68(111)59(128-86)46-122-82-63(92-49(5)102)70(113)76(57(43-98)126-82)129-87-75(118)81(67(110)56(42-97)125-87)134-89(88(119)120)38-52(104)61(90-47(3)100)78(133-89)64(107)53(105)39-94/h34,36,50-59,61-87,94-99,103-105,107-118H,6-33,35,37-46H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,119,120)/p-1/b36-34+/t50-,51+,52?,53+,54?,55?,56?,57?,58?,59?,61+,62?,63?,64+,65-,66-,67-,68-,69+,70+,71+,72?,73?,74?,75?,76+,77+,78?,79-,80-,81-,82+,83-,84+,85+,86-,87-,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GQ03 RQYVBPXSJUYERW-JBGAFSCUSA-M MNXM22555 Galalpha1-3(Fucalpha1-2)Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C82H148N2O36 0 1738.0443 InChI=1S/C82H148N2O36/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-54(92)84-47(48(91)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-107-77-68(105)64(101)70(52(41-88)114-77)115-81-69(106)73(59(96)50(39-86)111-81)118-76-55(83-46(5)90)72(117-78-65(102)61(98)56(93)44(3)108-78)71(53(42-89)113-76)116-82-75(120-79-66(103)62(99)57(94)45(4)109-79)74(60(97)51(40-87)112-82)119-80-67(104)63(100)58(95)49(38-85)110-80/h34,36,44-45,47-53,55-82,85-89,91,93-106H,6-33,35,37-43H2,1-5H3,(H,83,90)(H,84,92)/b36-34+/t44?,45?,47-,48+,49?,50?,51?,52?,53?,55?,56+,57+,58-,59-,60-,61?,62?,63-,64+,65-,66-,67?,68?,69?,70+,71+,72+,73-,74-,75?,76-,77+,78+,79+,80+,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CY03 KDQGUDWATTZOGT-VBUKHKCOSA-N MNXM22556 13E,17-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,5-6H,1,3-4,7-17H2,(H,19,20)/p-1/b6-5+ [O-]C(=O)CCCCCCCCCCC\C=C\CCC=C lipidmaps:LMFA01030303 ZSCQSJYYQBIMGK-AATRIKPKSA-M MNXM22557 6beta-Hydroxy-3-oxochol-4-en-24-oic Acid C24H35O4 -1 387.5328 InChI=1S/C24H36O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h12,14,16-19,21,26H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,16+,17-,18+,19+,21-,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010430 VNVAJHCQVWXNTN-MGUVXAQSSA-M MNXM22558 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C93H163N4O42 -1 2009.2915 InChI=1S/C93H164N4O42/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-63(111)96-53(54(108)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)50-126-88-75(120)73(118)81(61(47-103)131-88)135-89-76(121)74(119)80(62(48-104)132-89)133-87-67(95-52(4)107)82(69(114)57(43-99)127-87)136-90-77(122)84(70(115)58(44-100)128-90)137-86-66(94-51(3)106)72(117)79(60(46-102)130-86)134-91-78(123)85(71(116)59(45-101)129-91)139-93(92(124)125)41-55(109)65(97-64(112)49-105)83(138-93)68(113)56(110)42-98/h19-20,37,39,53-62,65-91,98-105,108-110,113-123H,5-18,21-36,38,40-50H2,1-4H3,(H,94,106)(H,95,107)(H,96,111)(H,97,112)(H,124,125)/p-1/b20-19-,39-37+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,62?,65+,66?,67?,68+,69-,70-,71-,72+,73+,74+,75?,76?,77?,78?,79+,80-,81+,82+,83?,84-,85-,86-,87-,88+,89-,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(=O)CO)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BP07 PRAWYVAJXUNQIO-LSMZBXHMSA-M MNXM22560 9-methyl-hexadecanoic acid C17H33O2 -1 269.4433 InChI=1S/C17H34O2/c1-3-4-5-7-10-13-16(2)14-11-8-6-9-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/p-1 CCCCCCCC(C)CCCCCCCC([O-])=O lipidmaps:LMFA01020202 VVJMIVOFWQEQCH-UHFFFAOYSA-M MNXM22561 5-Hydroxy-3,6,7,8-tetramethoxyflavone C19H18O7 0 358.342 InChI=1S/C19H18O7/c1-22-16-12(20)11-13(21)17(23-2)19(25-4)18(24-3)15(11)26-14(16)10-8-6-5-7-9-10/h5-9,21H,1-4H3 COc1c(O)c2c(oc(-c3ccccc3)c(OC)c2=O)c(OC)c1OC lipidmaps:LMPK12113296 OIUOWUVXSYPYLM-UHFFFAOYSA-N MNXM22562 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GlcNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C126H222N6O61 0 2797.1145 InChI=1S/C126H222N6O61/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-78(148)132-66(67(147)46-44-42-40-38-36-34-23-21-19-17-15-13-11-2)57-170-120-102(167)99(164)106(76(56-141)182-120)184-123-103(168)109(90(155)72(52-137)178-123)188-118-82(130-64(8)145)107(88(153)70(50-135)176-118)186-124-104(169)110(189-119-83(131-65(9)146)108(89(154)71(51-136)177-119)187-126-114(193-122-101(166)98(163)85(150)60(4)173-122)112(92(157)74(54-139)180-126)191-117-80(128-62(6)143)95(160)87(152)69(49-134)175-117)93(158)77(183-124)58-171-115-81(129-63(7)144)96(161)105(75(55-140)181-115)185-125-113(192-121-100(165)97(162)84(149)59(3)172-121)111(91(156)73(53-138)179-125)190-116-79(127-61(5)142)94(159)86(151)68(48-133)174-116/h44,46,59-60,66-77,79-126,133-141,147,149-169H,10-43,45,47-58H2,1-9H3,(H,127,142)(H,128,143)(H,129,144)(H,130,145)(H,131,146)(H,132,148)/b46-44+/t59?,60?,66-,67+,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,79?,80?,81?,82?,83?,84+,85+,86+,87-,88+,89+,90-,91-,92-,93-,94+,95+,96+,97?,98?,99+,100-,101-,102?,103?,104?,105+,106+,107+,108+,109-,110-,111-,112-,113?,114?,115+,116-,117+,118-,119-,120+,121+,122+,123-,124-,125-,126-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BQ06 DZHKVZDQBXTUHL-ZFDLGUMASA-N MNXM22563 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C84H151N3O32 0 1715.0986 InChI=1S/C84H151N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(96)87-53(54(95)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-108-81-72(106)70(104)75(59(48-92)114-81)115-83-73(107)76(65(99)56(45-89)111-83)117-80-62(86-52(5)94)68(102)74(58(47-91)113-80)116-84-78(119-82-71(105)69(103)63(97)50(3)109-82)77(66(100)57(46-90)112-84)118-79-61(85-51(4)93)67(101)64(98)55(44-88)110-79/h20-21,40,42,50,53-59,61-84,88-92,95,97-107H,6-19,22-39,41,43-49H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b21-20-,42-40+/t50?,53-,54+,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67+,68+,69?,70+,71-,72?,73?,74+,75+,76-,77-,78?,79+,80-,81+,82+,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CU08 XXYSWGTVFLMBFM-FTOHEOMRSA-N MNXM22565 GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505DZ00 MNXM22566 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C93H158N5O48 -3 2114.256 InChI=1S/C93H161N5O48/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-50(110)49(97-61(116)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)45-133-85-73(124)72(123)76(59(42-104)136-85)138-87-75(126)83(146-93(90(131)132)36-53(113)65(98-62(117)44-106)81(144-93)71(122)58(41-103)141-91(88(127)128)34-51(111)63(94-46(3)107)79(142-91)67(118)54(114)37-99)77(60(43-105)137-87)139-84-66(96-48(5)109)78(69(120)56(39-101)134-84)140-86-74(125)82(70(121)57(40-102)135-86)145-92(89(129)130)35-52(112)64(95-47(4)108)80(143-92)68(119)55(115)38-100/h30,32,49-60,63-87,99-106,110-115,118-126H,6-29,31,33-45H2,1-5H3,(H,94,107)(H,95,108)(H,96,109)(H,97,116)(H,98,117)(H,127,128)(H,129,130)(H,131,132)/p-3/b32-30+/t49-,50+,51?,52?,53?,54+,55+,56?,57?,58+,59?,60?,63+,64+,65+,66?,67+,68+,69-,70-,71+,72+,73?,74?,75?,76+,77-,78+,79?,80?,81?,82-,83+,84-,85+,86-,87-,91+,92-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BW01 NBECUFJRDSAGJY-SIJDWQKZSA-K MNXM22567 Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C92H160N4O39 -2 1946.2593 InChI=1S/C92H162N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(110)96-56(57(105)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-124-86-77(118)75(116)79(63(49-100)127-86)130-88-78(119)84(135-92(90(122)123)45-59(107)68(94-54(4)103)83(134-92)71(112)61(109)47-98)80(64(50-101)128-88)131-85-69(95-55(5)104)81(132-87-76(117)74(115)72(113)62(48-99)126-87)73(114)65(129-85)52-125-91(89(120)121)44-58(106)67(93-53(3)102)82(133-91)70(111)60(108)46-97/h20-21,40,42,56-65,67-88,97-101,105-109,111-119H,6-19,22-39,41,43-52H2,1-5H3,(H,93,102)(H,94,103)(H,95,104)(H,96,110)(H,120,121)(H,122,123)/p-2/b21-20-,42-40+/t56-,57+,58?,59?,60+,61+,62?,63?,64?,65?,67+,68+,69?,70+,71+,72-,73-,74-,75+,76?,77?,78?,79+,80-,81+,82?,83?,84+,85-,86+,87-,88-,91+,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BE08 UKKYRXBYWCHHBF-IZXKWHGRSA-L MNXM22568 N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfoxy)cholan-24-yl]-Glycine C26H41NO9S -2 543.671 InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)36-37(33,34)35/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/p-2/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 [H][C@@](C)(CCC(=O)NCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)OS([O-])(=O)=O lipidmaps:LMST05030010 BJPPZTDOLXZUSK-FRVQLJSFSA-L MNXM22569 6,7,3',4'-Tetrahydroxyaurone 6-(4'',6''-diacetylglucoside) C25H24O13 0 532.4503 InChI=1S/C25H24O13/c1-10(26)34-9-18-24(35-11(2)27)21(32)22(33)25(38-18)37-16-6-4-13-19(30)17(36-23(13)20(16)31)8-12-3-5-14(28)15(29)7-12/h3-8,18,21-22,24-25,28-29,31-33H,9H2,1-2H3/t18?,21-,22?,24-,25-/m1/s1 CC(=O)OCC1O[C@@H](Oc2ccc3C(=O)C(Oc3c2O)=Cc2ccc(O)c(O)c2)C(O)[C@@H](O)[C@@H]1OC(C)=O lipidmaps:LMPK12130012 ADZWGGDYJZWMBY-WKLIHMFGSA-N MNXM22571 NeuAcalpha2-6Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C87H156N3O36 -1 1820.1686 InChI=1S/C87H157N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(101)90-53(54(98)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-115-82-73(110)70(107)76(59(47-94)119-82)122-84-74(111)71(108)77(60(48-95)120-84)123-85-75(112)80(68(105)58(46-93)118-85)125-81-64(89-52(4)97)78(67(104)57(45-92)117-81)124-83-72(109)69(106)66(103)61(121-83)50-116-87(86(113)114)43-55(99)63(88-51(3)96)79(126-87)65(102)56(100)44-91/h39,41,53-61,63-85,91-95,98-100,102-112H,5-38,40,42-50H2,1-4H3,(H,88,96)(H,89,97)(H,90,101)(H,113,114)/p-1/b41-39+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65+,66-,67-,68-,69-,70+,71+,72?,73?,74?,75?,76+,77-,78+,79?,80-,81-,82+,83-,84-,85-,87+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AI06 PDOFCOUYONFJFC-KWGSAPNOSA-M MNXM22572 NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C67H123N2O21 -1 1292.6949 InChI=1S/C67H124N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(77)69-48(49(74)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-85-64-59(81)58(80)61(53(45-72)87-64)88-65-60(82)63(57(79)52(44-71)86-65)90-67(66(83)84)42-50(75)55(68-47(3)73)62(89-67)56(78)51(76)43-70/h38,40,48-53,55-65,70-72,74-76,78-82H,4-37,39,41-46H2,1-3H3,(H,68,73)(H,69,77)(H,83,84)/p-1/b40-38+/t48-,49+,50?,51+,52?,53?,55+,56+,57-,58+,59?,60?,61+,62?,63-,64+,65-,67-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AJ06 KUZGBHWLNZXNOA-OVLUPKLESA-M MNXM22573 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C116H206N4O56 0 2552.87 InChI=1S/C116H206N4O56/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-72(132)120-61(62(131)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)53-155-110-95(152)91(148)101(69(52-127)166-110)170-114-97(154)103(82(139)71(168-114)55-157-109-92(149)88(145)78(135)63(46-121)160-109)174-107-74(118-59(6)129)84(141)98(67(50-125)164-107)169-113-96(153)102(173-108-75(119-60(7)130)85(142)100(68(51-126)165-108)172-116-105(90(147)80(137)65(48-123)162-116)176-112-94(151)87(144)77(134)57(4)159-112)81(138)70(167-113)54-156-106-73(117-58(5)128)83(140)99(66(49-124)163-106)171-115-104(89(146)79(136)64(47-122)161-115)175-111-93(150)86(143)76(133)56(3)158-111/h42,44,56-57,61-71,73-116,121-127,131,133-154H,8-41,43,45-55H2,1-7H3,(H,117,128)(H,118,129)(H,119,130)(H,120,132)/b44-42+/t56?,57?,61-,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76+,77+,78-,79-,80-,81-,82-,83+,84+,85+,86?,87?,88-,89-,90-,91+,92?,93-,94-,95?,96?,97?,98+,99+,100+,101+,102-,103-,104?,105?,106+,107-,108-,109+,110+,111+,112+,113-,114-,115-,116-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EC06 NLNHVBUUZDOAOD-QVYYBFIBSA-N MNXM22574 Chol-5-en-24-oic Acid C24H37O2 -1 357.5499 InChI=1S/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h8,16,18-21H,4-7,9-15H2,1-3H3,(H,25,26)/p-1/t16-,18+,19-,20+,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010265 MHUPZGBELMNFET-HGZXIFPPSA-M MNXM22575 Fucalpha1-2Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C78H142N2O32 0 1619.9563 InChI=1S/C78H142N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(88)80-47(48(87)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-101-74-65(98)63(96)68(53(43-85)107-74)108-76-67(100)71(60(93)52(42-84)104-76)111-77-66(99)70(59(92)51(41-83)105-77)110-73-55(79-46(4)86)69(58(91)50(40-82)103-73)109-78-72(62(95)57(90)49(39-81)106-78)112-75-64(97)61(94)56(89)45(3)102-75/h35,37,45,47-53,55-78,81-85,87,89-100H,5-34,36,38-44H2,1-4H3,(H,79,86)(H,80,88)/b37-35+/t45?,47-,48+,49?,50?,51?,52?,53?,55?,56+,57-,58-,59-,60-,61?,62-,63+,64-,65?,66?,67?,68+,69+,70-,71-,72?,73-,74+,75+,76-,77+,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DK04 MHCTZHIJTVCIBC-XMNPRTFSSA-N MNXM22576 5-Hydroxy-6,7,4'-trimethoxyflavanone C18H18O6 0 330.3319 InChI=1S/C18H18O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)18(23-3)17(16)20/h4-7,9,13,20H,8H2,1-3H3 COc1ccc(cc1)C1CC(=O)c2c(O)c(OC)c(OC)cc2O1 lipidmaps:LMPK12140622 WOJRCCMCPJKNHZ-UHFFFAOYSA-N MNXM22577 Manbeta1-4Glcbeta-Cer(d18:1/24:0) C54H103NO13 0 974.3945 InChI=1S/C54H103NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-46(59)55-42(43(58)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)41-65-53-51(64)49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h35,37,42-45,47-54,56-58,60-64H,3-34,36,38-41H2,1-2H3,(H,55,59)/b37-35+/t42-,43+,44?,45?,47+,48-,49+,50?,51?,52+,53+,54-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0501AD05 KDEYEEYMIPNKIJ-ZRQXNQNRSA-N MNXM22578 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C90H162N4O38 0 1908.2533 InChI=1S/C90H162N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(106)94-53(54(105)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-119-87-74(115)73(114)78(61(48-101)126-87)127-88-75(116)82(70(111)58(45-98)123-88)131-85-64(92-51(4)103)80(68(109)56(43-96)121-85)129-90-77(118)83(71(112)60(47-100)125-90)132-86-65(93-52(5)104)79(67(108)57(44-97)122-86)128-89-76(117)81(69(110)59(46-99)124-89)130-84-63(91-50(3)102)72(113)66(107)55(42-95)120-84/h38,40,53-61,63-90,95-101,105,107-118H,6-37,39,41-49H2,1-5H3,(H,91,102)(H,92,103)(H,93,104)(H,94,106)/b40-38+/t53-,54+,55?,56?,57?,58?,59?,60?,61?,63?,64?,65?,66-,67+,68+,69-,70-,71-,72+,73+,74?,75?,76?,77?,78+,79+,80+,81-,82-,83-,84+,85-,86-,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AO05 CQOZOAZPPFCOHZ-NMUKLJEZSA-N MNXM22579 furano[2'',3'':6,7]aurone C17H10O3 0 262.2595 InChI=1S/C17H10O3/c18-16-13-6-7-14-12(8-9-19-14)17(13)20-15(16)10-11-4-2-1-3-5-11/h1-10H/b15-10- O=C1\C(Oc2c1ccc1occc21)=C\c1ccccc1 chebi:73780 YVBYFIDGVMQYJN-GDNBJRDFSA-N MNXM22580 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C95H169N4O41 -1 2023.3611 InChI=1S/C95H170N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(112)99-56(57(109)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-127-90-79(122)77(120)84(64(50-105)133-90)137-93-81(124)87(73(116)61(47-102)130-93)139-89-69(98-55(5)108)75(118)83(63(49-104)132-89)136-92-80(123)86(72(115)60(46-101)129-92)138-88-68(97-54(4)107)74(117)82(62(48-103)131-88)135-91-78(121)76(119)71(114)65(134-91)52-128-95(94(125)126)44-58(110)67(96-53(3)106)85(140-95)70(113)59(111)45-100/h40,42,56-65,67-93,100-105,109-111,113-124H,6-39,41,43-52H2,1-5H3,(H,96,106)(H,97,107)(H,98,108)(H,99,112)(H,125,126)/p-1/b42-40+/t56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,67+,68?,69?,70+,71-,72-,73-,74+,75+,76-,77+,78?,79?,80?,81?,82+,83+,84+,85?,86-,87-,88-,89-,90+,91-,92-,93-,95+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EH06 BQVXMNKNFCEPSM-ZLUFQQBBSA-M MNXM22581 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C100H178N4O47 0 2188.4819 InChI=1S/C100H178N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(116)104-54(55(115)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-134-95-82(131)79(128)86(62(47-111)143-95)146-98-83(132)89(73(122)60(45-109)140-98)149-93-66(102-52(5)113)87(71(120)58(43-107)137-93)147-99-84(133)90(74(123)63(144-99)49-135-92-65(101-51(4)112)75(124)85(61(46-110)142-92)145-97-81(130)77(126)69(118)56(41-105)139-97)150-94-67(103-53(6)114)88(72(121)59(44-108)138-94)148-100-91(78(127)70(119)57(42-106)141-100)151-96-80(129)76(125)68(117)50(3)136-96/h37,39,50,54-63,65-100,105-111,115,117-133H,7-36,38,40-49H2,1-6H3,(H,101,112)(H,102,113)(H,103,114)(H,104,116)/b39-37+/t50?,54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68+,69-,70-,71+,72+,73-,74-,75+,76?,77-,78-,79+,80-,81?,82?,83?,84?,85+,86+,87+,88+,89-,90-,91?,92+,93-,94-,95+,96+,97-,98-,99-,100-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BA04 HRVCQRHABGRTHS-UZBCLHHNSA-N MNXM22582 Delphinidin 3-O-beta-D-(6-O-(E)-p-coumaryl)galactopyranoside C30H25O14 -1 609.5116 InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p-1/t23?,26-,27?,28?,30+/m0/s1 O[C@H]1C(COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)C(O)C1O lipidmaps:LMPK12010269 DHTPVCYNNWQRMN-XUWQUVGSSA-M MNXM22583 3alpha-Hydroxy-11-oxo-5beta-cholan-24-oic Acid C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(4-9-21(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)22(17)20(26)13-24(18,19)3/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,22-,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C lipidmaps:LMST04010153 YGKAXBKDNMYWFU-FATIAYPPSA-M MNXM22584 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C92H162N4O39 -2 1948.2752 InChI=1S/C92H164N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(110)96-56(57(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-124-86-76(117)74(115)80(64(50-101)127-86)130-87-77(118)75(116)79(65(51-102)128-87)129-85-69(95-55(5)105)81(71(112)61(47-98)125-85)131-88-78(119)84(72(113)62(48-99)126-88)135-92(90(122)123)45-59(108)68(94-54(4)104)83(134-92)73(114)63(49-100)132-91(89(120)121)44-58(107)67(93-53(3)103)82(133-91)70(111)60(109)46-97/h40,42,56-65,67-88,97-102,106-109,111-119H,6-39,41,43-52H2,1-5H3,(H,93,103)(H,94,104)(H,95,105)(H,96,110)(H,120,121)(H,122,123)/p-2/b42-40+/t56-,57+,58?,59?,60+,61?,62?,63+,64?,65?,67+,68+,69?,70+,71-,72-,73+,74+,75+,76?,77?,78?,79-,80+,81+,82?,83?,84-,85-,86+,87-,88-,91+,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BN06 FDCLAACCZKSPEK-FXXUTXMUSA-L MNXM22585 7,10,13-Eicosatrienoic acid C20H33O2 -1 305.4754 InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-8,10-11,13-14H,2-6,9,12,15-19H2,1H3,(H,21,22)/p-1/b8-7+,11-10+,14-13+ CCCCCC\C=C\C\C=C\C\C=C\CCCCCC([O-])=O lipidmaps:LMFA01030382 KSDMISMEMOGBFU-SPOHZTNBSA-M MNXM22586 GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C96H172N2O48 0 2122.3775 InChI=1S/C96H172N2O48/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-60(110)98-49(50(109)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)47-129-89-72(121)70(119)80(58(45-106)137-89)139-90-73(122)71(120)81(59(46-107)138-90)140-91-75(124)83(64(113)53(40-101)131-91)142-93-77(126)85(66(115)55(42-103)133-93)144-95-79(128)87(68(117)57(44-105)135-95)146-96-78(127)86(67(116)56(43-104)136-96)145-94-76(125)84(65(114)54(41-102)134-94)143-92-74(123)82(63(112)52(39-100)132-92)141-88-61(97-48(3)108)69(118)62(111)51(38-99)130-88/h34,36,49-59,61-96,99-107,109,111-128H,4-33,35,37-47H2,1-3H3,(H,97,108)(H,98,110)/b36-34+/t49-,50+,51?,52?,53?,54?,55?,56?,57?,58?,59?,61?,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,72?,73?,74?,75?,76?,77?,78?,79?,80+,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,92+,93+,94+,95+,96+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9NC(C)=O)C8O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AZ04 ZTENSSIPZZFOLE-GETIEANXSA-N MNXM22587 5,7,4'-Trimethoxyflavan C18H20O4 0 300.349 InChI=1S/C18H20O4/c1-19-13-6-4-12(5-7-13)16-9-8-15-17(21-3)10-14(20-2)11-18(15)22-16/h4-7,10-11,16H,8-9H2,1-3H3 COc1ccc(cc1)C1CCc2c(OC)cc(OC)cc2O1 lipidmaps:LMPK12020277 NODOVAFZWHOGIU-UHFFFAOYSA-N MNXM22588 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C109H190N5O57 -1 2482.6747 InChI=1S/C109H191N5O57/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-67(131)113-54(55(128)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)49-152-102-85(145)83(143)93(65(47-123)161-102)166-105-86(146)95(75(135)59(41-117)156-105)167-100-71(111-52(4)126)80(140)91(63(45-121)159-100)164-106-88(148)97(78(138)66(162-106)50-153-99-70(110-51(3)125)79(139)90(62(44-120)158-99)163-104-87(147)96(76(136)60(42-118)155-104)169-103-84(144)82(142)74(134)58(40-116)154-103)168-101-72(112-53(5)127)81(141)92(64(46-122)160-101)165-107-89(149)98(77(137)61(43-119)157-107)171-109(108(150)151)38-56(129)69(114-68(132)48-124)94(170-109)73(133)57(130)39-115/h34,36,54-66,69-107,115-124,128-130,133-149H,6-33,35,37-50H2,1-5H3,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,150,151)/p-1/b36-34+/t54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,64?,65?,66?,69+,70?,71?,72?,73+,74-,75-,76-,77-,78-,79+,80+,81+,82-,83+,84?,85?,86?,87?,88?,89?,90+,91+,92+,93+,94?,95-,96-,97-,98-,99+,100-,101-,102+,103-,104-,105-,106-,107-,109-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(=O)CO)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GU03 APQOTWFKALNELJ-HUQXMQBLSA-M MNXM22590 8-methyl-decanoic acid C11H21O2 -1 185.2838 InChI=1S/C11H22O2/c1-3-10(2)8-6-4-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/p-1 CCC(C)CCCCCCC([O-])=O lipidmaps:LMFA01020187 WGKCPRZDCLXOIQ-UHFFFAOYSA-M MNXM22591 6-decynoic acid C10H15O2 -1 167.2254 InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-3,6-9H2,1H3,(H,11,12)/p-1 CCCC#CCCCCC([O-])=O lipidmaps:LMFA01030460 XIUHDBVNWYNTKY-UHFFFAOYSA-M MNXM22592 GalNAcbeta1-3Galalpha1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0506AO00 MNXM22593 Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C88H158N2O37 0 1836.1873 InChI=1S/C88H158N2O37/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(99)90-52(53(98)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-114-83-73(111)69(107)76(58(47-95)120-83)122-86-74(112)70(108)77(59(48-96)121-86)123-87-75(113)79(65(103)56(45-93)118-87)125-82-61(89-51(4)97)78(64(102)55(44-92)116-82)124-88-81(127-84-71(109)67(105)62(100)50(3)115-84)80(66(104)57(46-94)119-88)126-85-72(110)68(106)63(101)54(43-91)117-85/h19-20,39,41,50,52-59,61-88,91-96,98,100-113H,5-18,21-38,40,42-49H2,1-4H3,(H,89,97)(H,90,99)/b20-19-,41-39+/t50?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62+,63-,64-,65-,66-,67?,68-,69+,70+,71-,72?,73?,74?,75?,76+,77-,78+,79-,80-,81?,82-,83+,84+,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AK08 NDUARHLGAUQMOG-NFVGPYCBSA-N MNXM22594 Allolithocholic acid C24H39O3 -1 375.5652 InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16+,17-,18+,19-,20+,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010005 SMEROWZSTRWXGI-NWFSOSCSSA-M MNXM22595 7,3',4',5'-Tetrahydroxyflavone 7-rhamnoside C21H20O10 0 432.3775 InChI=1S/C21H20O10/c1-8-17(25)19(27)20(28)21(29-8)30-10-2-3-11-12(22)7-15(31-16(11)6-10)9-4-13(23)18(26)14(24)5-9/h2-8,17,19-21,23-28H,1H3/t8?,17-,19-,20?,21-/m0/s1 CC1O[C@@H](Oc2ccc3c(c2)oc(cc3=O)-c2cc(O)c(O)c(O)c2)C(O)[C@@H](O)[C@H]1O lipidmaps:LMPK12110049 HERGIJJZSPGDKP-RRZBCFIOSA-N MNXM22596 Fucalpha1-2Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C96H166N4O43 -2 2064.3473 InChI=1S/C96H168N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(114)100-56(57(110)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-130-89-79(124)77(122)81(64(49-105)134-89)136-91-80(125)86(143-96(94(128)129)44-59(112)68(98-54(5)108)85(142-96)74(119)63(48-104)140-95(93(126)127)43-58(111)67(97-53(4)107)84(141-95)71(116)60(113)45-101)82(65(50-106)135-91)137-88-69(99-55(6)109)83(73(118)62(47-103)132-88)138-92-87(76(121)72(117)61(46-102)133-92)139-90-78(123)75(120)70(115)52(3)131-90/h21-22,39,41,52,56-65,67-92,101-106,110-113,115-125H,7-20,23-38,40,42-51H2,1-6H3,(H,97,107)(H,98,108)(H,99,109)(H,100,114)(H,126,127)(H,128,129)/p-2/b22-21-,41-39+/t52?,56-,57+,58?,59?,60+,61?,62?,63+,64?,65?,67+,68+,69?,70+,71+,72-,73-,74+,75?,76-,77+,78-,79?,80?,81+,82-,83+,84?,85?,86+,87?,88-,89+,90+,91-,92-,95+,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BI07 JIFRXALPJMVPQE-LNEXBGDASA-L MNXM22597 Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C70H130N2O23 0 1367.7808 InChI=1S/C70H130N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-62(86)60(84)65(53(45-76)92-68)94-70-63(87)66(57(81)51(43-74)90-70)95-67-55(71-47(3)77)58(82)64(52(44-75)91-67)93-69-61(85)59(83)56(80)50(42-73)89-69/h38,40,48-53,55-70,73-76,78,80-87H,4-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b40-38+/t48-,49+,50?,51?,52?,53?,55?,56-,57-,58+,59-,60+,61?,62?,63?,64+,65+,66-,67-,68+,69-,70-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AA06 JIXXPOZGSFTWCJ-VCTUKQHPSA-N MNXM22598 1-O-alpha-D-glucopyranosyl-1,2-eicosandiol C26H52O7 0 476.6869 InChI=1S/C26H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(28)20-32-26-25(31)24(30)23(29)22(19-27)33-26/h21-31H,2-20H2,1H3/t21?,22?,23-,24?,25+,26+/m1/s1 CCCCCCCCCCCCCCCCCCC(O)CO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O lipidmaps:LMFA13010005 NNSQMUPTXPAGLB-RWAJGHALSA-N MNXM22599 1beta,3beta,5alpha,6beta-tetrahydroxyandrostan-17-one C19H30O5 0 338.4385 InChI=1S/C19H30O5/c1-17-6-5-13-11(12(17)3-4-14(17)21)8-16(23)19(24)9-10(20)7-15(22)18(13,19)2/h10-13,15-16,20,22-24H,3-9H2,1-2H3/t10-,11-,12-,13-,15+,16+,17-,18-,19-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)C[C@@H](O)[C@]12C lipidmaps:LMST02020108 ONHQGXIEYFYVDF-MESRZZFMSA-N MNXM22600 3beta,5alpha,6beta-Trihydroxycholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-14(4-7-21(27)28)17-5-6-18-16-12-20(26)24(29)13-15(25)8-11-23(24,3)19(16)9-10-22(17,18)2/h14-20,25-26,29H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20-,22-,23-,24+/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010339 NMKAZCXSXYNCFW-DWQVTILUSA-M MNXM22601 Pelargonidin 3-(6-(malonyl)glucoside)-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside) C43H45O25 -1 961.8029 InChI=1S/C43H46O25/c44-13-25-30(50)33(53)36(56)41(66-25)62-19-7-3-17(4-8-19)40(59)61-15-27-32(52)34(54)37(57)42(67-27)63-20-9-22(46)21-11-24(39(64-23(21)10-20)16-1-5-18(45)6-2-16)65-43-38(58)35(55)31(51)26(68-43)14-60-29(49)12-28(47)48/h1-11,25-27,30-38,41-44,50-58H,12-15H2,(H2-,45,46,47,48)/p-1/t25?,26?,27?,30-,31-,32-,33+,34+,35+,36?,37?,38?,41-,42-,43-/m1/s1 OCC1O[C@@H](Oc2ccc(cc2)C(=O)OCC2O[C@@H](Oc3cc([O-])c4cc(O[C@@H]5OC(COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)C5O)c([o+]c4c3)-c3ccc(O)cc3)C(O)[C@@H](O)[C@@H]2O)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010086 BVWDUTYWOIINQI-YAPAWHFYSA-M MNXM22602 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C79H142N3O32 -1 1645.9742 InChI=1S/C79H143N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-57(93)81-49(50(90)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)47-105-75-66(100)65(99)70(56(45-87)109-75)111-76-67(101)72(62(96)53(42-84)106-76)112-74-60(80-48(3)89)64(98)69(55(44-86)108-74)110-77-68(102)73(63(97)54(43-85)107-77)114-79(78(103)104)40-51(91)59(82-58(94)46-88)71(113-79)61(95)52(92)41-83/h36,38,49-56,59-77,83-88,90-92,95-102H,4-35,37,39-47H2,1-3H3,(H,80,89)(H,81,93)(H,82,94)(H,103,104)/p-1/b38-36+/t49-,50+,51?,52+,53?,54?,55?,56?,59+,60?,61+,62-,63-,64+,65+,66?,67?,68?,69+,70+,71?,72-,73-,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FF05 JEICPWUGGYPNSF-DSXVFJLUSA-M MNXM22603 Galbeta1-3(NeuAcalpha2-6)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C75H134N3O31 -1 1573.8685 InChI=1S/C75H135N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(88)78-46(47(85)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-100-71-64(96)62(94)66(52(41-82)104-71)106-73-65(97)69(59(91)51(40-81)103-73)108-70-56(77-45(4)84)67(107-72-63(95)61(93)58(90)50(39-80)102-72)60(92)53(105-70)43-101-75(74(98)99)37-48(86)55(76-44(3)83)68(109-75)57(89)49(87)38-79/h33,35,46-53,55-73,79-82,85-87,89-97H,5-32,34,36-43H2,1-4H3,(H,76,83)(H,77,84)(H,78,88)(H,98,99)/p-1/b35-33+/t46-,47+,48?,49+,50?,51?,52?,53?,55+,56?,57+,58-,59-,60+,61-,62+,63?,64?,65?,66+,67+,68?,69-,70-,71+,72-,73-,75+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DZ03 DBRHNRQPAFYNQK-DCFKSOBCSA-M MNXM22604 Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C88H159N3O37 0 1851.202 InChI=1S/C88H159N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)70(109)77(58(46-96)122-84)124-87-74(113)81(66(105)55(43-93)118-87)128-83-62(90-51(5)99)79(126-85-71(110)68(107)63(102)49(3)116-85)78(59(47-97)121-83)125-88-75(114)80(65(104)56(44-94)119-88)127-82-61(89-50(4)98)67(106)76(57(45-95)120-82)123-86-72(111)69(108)64(103)54(42-92)117-86/h38,40,49,52-59,61-88,92-97,100,102-114H,6-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b40-38+/t49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67+,68?,69-,70+,71-,72?,73?,74?,75?,76+,77+,78+,79+,80-,81-,82-,83-,84+,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AV05 VSANBMGBMXLDNM-JZWGCJRZSA-N MNXM22605 7,4'-Dihydroxy-8-prenylflavone C20H17O4 -1 321.3471 InChI=1S/C20H18O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-11,21-22H,8H2,1-2H3/p-1 CC(C)=CCc1c([O-])ccc2c1oc(cc2=O)-c1ccc(O)cc1 lipidmaps:LMPK12110033 AJHGAKMPOPDVRT-UHFFFAOYSA-M MNXM22607 Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C110H193N5O53 0 2433.7111 InChI=1S/C110H193N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(131)115-58(59(130)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-149-105-87(144)85(142)96(69(52-125)159-105)164-110-91(148)100(79(136)64(47-120)154-110)168-104-74(114-57(6)129)83(140)95(68(51-124)158-104)163-109-90(147)99(78(135)63(46-119)153-109)167-103-73(113-56(5)128)82(139)94(67(50-123)157-103)162-108-89(146)98(77(134)62(45-118)152-108)166-102-72(112-55(4)127)81(138)93(66(49-122)156-102)161-107-88(145)97(76(133)61(44-117)151-107)165-101-71(111-54(3)126)80(137)92(65(48-121)155-101)160-106-86(143)84(141)75(132)60(43-116)150-106/h21-22,39,41,58-69,71-110,116-125,130,132-148H,7-20,23-38,40,42-53H2,1-6H3,(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,131)/b22-21-,41-39+/t58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75-,76-,77-,78-,79-,80+,81+,82+,83+,84-,85+,86?,87?,88?,89?,90?,91?,92+,93+,94+,95+,96+,97-,98-,99-,100-,101-,102-,103-,104-,105+,106-,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@@H](O[C@@H]%10OC(CO)[C@H](O)[C@H](O)C%10O)[C@H](O)C9NC(C)=O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EN07 GQYBCACQHGKCFK-SKGYPPITSA-N MNXM22608 3,5,7,2',6'-Pentamethoxyflavone C20H20O7 0 372.3686 InChI=1S/C20H20O7/c1-22-11-9-14(25-4)16-15(10-11)27-19(20(26-5)18(16)21)17-12(23-2)7-6-8-13(17)24-3/h6-10H,1-5H3 COc1cc(OC)c2c(c1)oc(c(OC)c2=O)-c1c(OC)cccc1OC lipidmaps:LMPK12111628 YQBOTPMLBHBJTK-UHFFFAOYSA-N MNXM22609 5-Hydroxy-3,7-dimethoxy-3',4'-methylenedioxyflavone C18H13O7 -1 341.2922 InChI=1S/C18H14O7/c1-21-10-6-11(19)15-14(7-10)25-17(18(22-2)16(15)20)9-3-4-12-13(5-9)24-8-23-12/h3-7,19H,8H2,1-2H3/p-1 COc1cc([O-])c2c(c1)oc(-c1ccc3OCOc3c1)c(OC)c2=O lipidmaps:LMPK12112732 KZBUZACVMLEHTG-UHFFFAOYSA-M MNXM22610 3-methyl-4-pentenoic acid C6H9O2 -1 113.135 InChI=1S/C6H10O2/c1-3-5(2)4-6(7)8/h3,5H,1,4H2,2H3,(H,7,8)/p-1 CC(CC([O-])=O)C=C lipidmaps:LMFA01020113 QNPZXLANENFTFK-UHFFFAOYSA-M MNXM22611 1-(10-methyl-hexadecanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol C40H72O4 0 616.9973 InChI=1S/C40H72O4/c1-3-4-5-14-19-31(2)20-15-10-6-7-12-17-22-38(42)44-30-33(29-41)43-27-18-13-9-8-11-16-21-32-23-24-36-37(28-32)40-35-26-25-34(35)39(36)40/h31-37,39-41H,3-30H2,1-2H3/t31?,32?,33-,34?,35?,36?,37?,39?,40?/m0/s1 [H][C@](CO)(COC(=O)CCCCCCCCC(C)CCCCCC)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGL02070005 VBHQMDXWGTXWBW-RDBNTFCKSA-N MNXM22612 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C76H139N3O28 0 1542.9202 InChI=1S/C76H139N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(88)79-49(50(87)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-98-74-65(95)64(94)68(55(45-84)103-74)104-75-67(97)71(62(92)54(44-83)101-75)107-76-66(96)70(61(91)53(43-82)102-76)106-73-58(78-48(4)86)69(60(90)52(42-81)100-73)105-72-57(77-47(3)85)63(93)59(89)51(41-80)99-72/h37,39,49-55,57-76,80-84,87,89-97H,5-36,38,40-46H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b39-37+/t49-,50+,51?,52?,53?,54?,55?,57?,58?,59-,60-,61-,62-,63+,64+,65?,66?,67?,68+,69+,70-,71-,72+,73-,74+,75-,76+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AD05 DVWSPGZBXFWFDK-CXAHTPFJSA-N MNXM22613 NeuAcalpha2-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601AH00 MNXM22614 12-Oxo-5alpha-cholan-24-oic Acid C24H37O3 -1 373.5493 InChI=1S/C24H38O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-20H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010133 RVGVSOKFBAOUCH-XNOSPDIJSA-M MNXM22615 Galalpha1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C64H119NO23 0 1270.6226 InChI=1S/C64H119NO23/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-48(71)65-42(43(70)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)41-81-61-55(78)53(76)58(47(40-69)85-61)86-63-56(79)60(51(74)45(38-67)83-63)88-64-57(80)59(50(73)46(39-68)84-64)87-62-54(77)52(75)49(72)44(37-66)82-62/h33,35,42-47,49-64,66-70,72-80H,3-32,34,36-41H2,1-2H3,(H,65,71)/b35-33+/t42-,43+,44?,45?,46?,47?,49-,50-,51-,52-,53+,54?,55?,56?,57?,58+,59-,60-,61+,62+,63-,64+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DM04 GWLNYFDLJWZXSN-MHHRATMESA-N MNXM22616 Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C68H126N2O23 0 1339.7276 InChI=1S/C68H126N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-60(84)58(82)62(51(43-74)90-66)91-68-61(85)64(56(80)50(42-73)89-68)93-65-53(69-45(3)75)63(55(79)49(41-72)87-65)92-67-59(83)57(81)54(78)48(40-71)88-67/h36,38,46-51,53-68,71-74,76,78-85H,4-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b38-36+/t46-,47+,48?,49?,50?,51?,53?,54-,55+,56-,57-,58+,59?,60?,61?,62+,63+,64-,65-,66+,67-,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AB05 UFNRFGMPKULHSF-MDRLWBEHSA-N MNXM22617 5,7,3'-Trihydroxyflavanone C15H12O5 0 272.2528 InChI=1S/C15H12O5/c16-9-3-1-2-8(4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 Oc1cccc(c1)C1CC(=O)c2c(O)cc(O)cc2O1 lipidmaps:LMPK12140220 NJWJQMLMBXIOJW-UHFFFAOYSA-N MNXM22618 GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C112H196N6O57 0 2538.7606 InChI=1S/C112H196N6O57/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-68(133)118-56(57(132)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)47-154-107-90(150)88(148)97(65(46-126)165-107)170-111-93(153)100(79(139)66(167-111)48-155-102-69(113-51(4)127)81(141)75(135)58(39-119)158-102)174-106-73(117-55(8)131)85(145)95(64(45-125)164-106)169-110-92(152)99(173-105-72(116-54(7)130)84(144)94(63(44-124)163-105)168-109-91(151)98(78(138)61(42-122)160-109)172-104-70(114-52(5)128)82(142)76(136)59(40-120)159-104)80(140)67(166-110)49-156-103-71(115-53(6)129)83(143)96(62(43-123)162-103)171-112-101(87(147)77(137)60(41-121)161-112)175-108-89(149)86(146)74(134)50(3)157-108/h35,37,50,56-67,69-112,119-126,132,134-153H,9-34,36,38-49H2,1-8H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,133)/b37-35+/t50?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73?,74+,75-,76-,77-,78-,79-,80-,81+,82+,83+,84+,85+,86?,87-,88+,89-,90?,91?,92?,93?,94+,95+,96+,97+,98-,99-,100-,101?,102+,103+,104+,105-,106-,107+,108+,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DZ02 HMWAWVMEABQRPQ-HEOKRWSPSA-N MNXM22619 Fucalpha1-2Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C68H125NO21 0 1292.7142 InChI=1S/C68H125NO21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(75)69-48(49(73)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-83-65-60(81)59(80)62(53(45-72)87-65)88-67-61(82)63(57(78)52(44-71)85-67)89-68-64(58(79)56(77)51(43-70)86-68)90-66-55(76)50(74)42-47(3)84-66/h18-19,38,40,47-53,55-68,70-74,76-82H,4-17,20-37,39,41-46H2,1-3H3,(H,69,75)/b19-18-,40-38+/t47?,48-,49+,50?,51?,52?,53?,55-,56-,57-,58-,59+,60?,61?,62+,63-,64?,65+,66-,67-,68+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O[C@@H]3OC(C)CC(O)[C@@H]3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AA08 RAPADINOJBCRCY-KTUVOABMSA-N MNXM22620 KDNalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C71H127N2O31 -1 1504.7634 InChI=1S/C71H128N2O31/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-50(83)73-42(43(80)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)40-95-67-58(90)57(89)62(49(39-78)99-67)101-68-59(91)63(54(86)46(36-75)96-68)102-66-51(72-41(3)79)56(88)61(48(38-77)98-66)100-69-60(92)65(55(87)47(37-76)97-69)104-71(70(93)94)34-44(81)52(84)64(103-71)53(85)45(82)35-74/h30,32,42-49,51-69,74-78,80-82,84-92H,4-29,31,33-40H2,1-3H3,(H,72,79)(H,73,83)(H,93,94)/p-1/b32-30+/t42-,43+,44?,45+,46?,47?,48?,49?,51?,52+,53+,54-,55-,56+,57+,58?,59?,60?,61+,62+,63-,64?,65-,66-,67+,68-,69-,71-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GE02 GRPQNBGRIRMIML-SOSMNCAWSA-M MNXM22621 2',4'-Dihydroxy-5,7-dimethoxyisoflavone C17H14O6 0 314.2895 InChI=1S/C17H14O6/c1-21-10-6-14(22-2)16-15(7-10)23-8-12(17(16)20)11-4-3-9(18)5-13(11)19/h3-8,18-19H,1-2H3 COc1cc(OC)c2c(c1)occ(-c1ccc(O)cc1O)c2=O lipidmaps:LMPK12050333 SKVDVYIZINFQQM-UHFFFAOYSA-N MNXM22622 KDNalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C82H143N3O39 -2 1795.0106 InChI=1S/C82H145N3O39/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-56(99)85-46(47(94)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)43-113-76-65(106)64(105)68(54(41-90)116-76)118-78-67(108)74(124-81(79(109)110)35-48(95)57(83-44(3)92)71(121-81)60(101)50(97)37-86)69(55(42-91)117-78)119-75-58(84-45(4)93)70(62(103)52(39-88)114-75)120-77-66(107)73(63(104)53(40-89)115-77)123-82(80(111)112)36-49(96)59(100)72(122-82)61(102)51(98)38-87/h31,33,46-55,57-78,86-91,94-98,100-108H,5-30,32,34-43H2,1-4H3,(H,83,92)(H,84,93)(H,85,99)(H,109,110)(H,111,112)/p-2/b33-31+/t46-,47+,48?,49?,50+,51+,52?,53?,54?,55?,57+,58?,59+,60+,61+,62-,63-,64+,65?,66?,67?,68+,69-,70+,71?,72?,73-,74+,75-,76+,77-,78-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CB02 KDNCYMNUZOIVNN-FZJADDMVSA-L MNXM22623 Fucalpha1-2Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C68H124N2O27 0 1401.7094 InChI=1S/C68H124N2O27/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-48(77)70-42(43(76)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)39-88-65-58(86)55(83)61(46(37-73)92-65)95-67-59(87)56(84)60(47(38-74)93-67)94-64-49(69-41(4)75)62(52(80)45(36-72)90-64)96-68-63(54(82)51(79)44(35-71)91-68)97-66-57(85)53(81)50(78)40(3)89-66/h31,33,40,42-47,49-68,71-74,76,78-87H,5-30,32,34-39H2,1-4H3,(H,69,75)(H,70,77)/b33-31+/t40?,42-,43+,44?,45?,46?,47?,49?,50+,51-,52-,53?,54-,55+,56+,57-,58?,59?,60-,61+,62+,63?,64-,65+,66+,67-,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AI02 UKRKHAYCZFZDDY-TVRJJFBWSA-N MNXM22624 6,8,10,12-pentadecatetraenal C15H22O 0 218.3346 InChI=1S/C15H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h3-10,15H,2,11-14H2,1H3/b4-3+,6-5+,8-7+,10-9+ [H]C(=O)CCCC\C=C\C=C\C=C\C=C\CC lipidmaps:LMFA06000087 ZSDGTOPNWLXOHV-BYFNFPHLSA-N MNXM22625 3alpha,7alpha-Dihydroxy-5beta-cholan-24-al C24H40O3 0 376.5726 InChI=1S/C24H40O3/c1-15(5-4-12-25)18-6-7-19-22-20(9-11-24(18,19)3)23(2)10-8-17(26)13-16(23)14-21(22)27/h12,15-22,26-27H,4-11,13-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24-/m1/s1 [H]C(=O)CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010315 MVDXXAZAAXGQPZ-CBHFXPLJSA-N MNXM22626 9,11-octadecadiynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-6,11-17H2,1H3,(H,19,20)/p-1 CCCCCCC#CC#CCCCCCCCC([O-])=O lipidmaps:LMFA01030539 KRKKLNBMQJXYTE-UHFFFAOYSA-M MNXM22627 Fucalpha1-2GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C88H154N4O38 -2 1876.1695 InChI=1S/C88H156N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-62(105)91-53(54(101)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-120-83-74(114)72(112)76(60(46-96)123-83)125-84-75(115)80(77(61(47-97)124-84)126-82-65(70(110)68(108)58(44-94)122-82)92(52(6)100)81-73(113)71(111)66(106)49(3)121-81)130-88(86(118)119)42-56(103)64(90-51(5)99)79(129-88)69(109)59(45-95)127-87(85(116)117)41-55(102)63(89-50(4)98)78(128-87)67(107)57(104)43-93/h37,39,49,53-61,63-84,93-97,101-104,106-115H,7-36,38,40-48H2,1-6H3,(H,89,98)(H,90,99)(H,91,105)(H,116,117)(H,118,119)/p-2/b39-37+/t49?,53-,54+,55?,56?,57+,58?,59+,60?,61?,63+,64+,65?,66+,67+,68-,69+,70+,71?,72+,73-,74?,75?,76+,77-,78?,79?,80+,81-,82-,83+,84-,87+,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3N([C@H]3OC(C)[C@@H](O)C(O)[C@@H]3O)C(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CG04 AZDMAISMLRQKHS-SQLDEGIHSA-L MNXM22628 3S,7S-dimethyl-2S-tetradecanol C16H34O 0 242.4406 InChI=1S/C16H34O/c1-5-6-7-8-9-11-14(2)12-10-13-15(3)16(4)17/h14-17H,5-13H2,1-4H3/t14-,15-,16-/m0/s1 CCCCCCC[C@H](C)CCC[C@H](C)[C@H](C)O lipidmaps:LMFA05000038 JTZIYJDXBDDKLA-JYJNAYRXSA-N MNXM22629 GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505EF00 MNXM22630 5,6-Dihydroxy-4'-methoxyflavanone C16H14O5 0 286.2794 InChI=1S/C16H14O5/c1-20-10-4-2-9(3-5-10)14-8-12(18)15-13(21-14)7-6-11(17)16(15)19/h2-7,14,17,19H,8H2,1H3 COc1ccc(cc1)C1CC(=O)c2c(O)c(O)ccc2O1 lipidmaps:LMPK12140103 ONKIXTJNUUWOHL-UHFFFAOYSA-N MNXM22631 Galbeta1-3(NeuAcalpha2-6)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601DZ00 MNXM22632 Malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranoside C32H34O19 -2 722.6021 InChI=1S/C32H36O19/c1-11-29(51-22(37)9-21(35)36)26(41)28(43)31(47-11)46-10-20-24(39)25(40)27(42)32(50-20)49-19-8-14-15(34)6-13(33)7-16(14)48-30(19)12-4-17(44-2)23(38)18(5-12)45-3/h4-8,11,20,24-29,31-32,39-43H,9-10H2,1-3H3,(H3-,33,34,35,36,38)/p-2/t11?,20-,24-,25?,26?,27?,28+,29+,31-,32-/m1/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc([O-])c2cc1O[C@@H]1O[C@H](CO[C@@H]2OC(C)[C@H](OC(=O)CC([O-])=O)C(O)[C@@H]2O)[C@@H](O)C(O)C1O lipidmaps:LMPK12010401 SWOZHJRGJSGUJO-POTMHTLUSA-L MNXM22633 Quercetin 3- (3''-p-coumarylglucoside) C30H25O14 -1 609.5116 InChI=1S/C30H26O14/c31-12-21-24(38)28(43-22(37)8-3-13-1-5-15(32)6-2-13)26(40)30(42-21)44-29-25(39)23-19(36)10-16(33)11-20(23)41-27(29)14-4-7-17(34)18(35)9-14/h1-11,21,24,26,28,30-36,38,40H,12H2/p-1/b8-3+/t21?,24-,26-,28?,30+/m1/s1 OCC1O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)C(OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O lipidmaps:LMPK12112143 KKRGPGRSBFMOKP-JAURTWDESA-M MNXM22635 Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C88H157N3O37 0 1849.1861 InChI=1S/C88H157N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-74(113)71(110)77(59(47-97)122-84)123-87-75(114)79(66(105)56(44-94)119-87)126-82-61(89-50(4)98)68(107)76(58(46-96)121-82)124-88-81(128-85-72(111)69(108)63(102)49(3)116-85)80(67(106)57(45-95)120-88)127-83-62(90-51(5)99)78(65(104)55(43-93)117-83)125-86-73(112)70(109)64(103)54(42-92)118-86/h20-21,38,40,49,52-59,61-88,92-97,100,102-114H,6-19,22-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b21-20-,40-38+/t49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67-,68+,69?,70-,71+,72-,73?,74?,75?,76+,77+,78+,79-,80-,81?,82-,83+,84+,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AH07 WVBROZKQIKRJEQ-YGMJKYCASA-N MNXM22637 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C97H171N4O45 -1 2113.396 InChI=1S/C97H172N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(115)101-54(55(112)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-131-91-77(125)75(123)81(61(46-106)137-91)139-95-80(128)88(83(63(48-108)138-95)140-89-66(99-52(5)110)73(121)70(118)58(43-103)133-89)144-93-78(126)86(71(119)59(44-104)134-93)143-90-67(100-53(6)111)85(142-92-76(124)74(122)68(116)50(3)132-92)82(62(47-107)136-90)141-94-79(127)87(72(120)60(45-105)135-94)146-97(96(129)130)41-56(113)65(98-51(4)109)84(145-97)69(117)57(114)42-102/h37,39,50,54-63,65-95,102-108,112-114,116-128H,7-36,38,40-49H2,1-6H3,(H,98,109)(H,99,110)(H,100,111)(H,101,115)(H,129,130)/p-1/b39-37+/t50?,54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,65+,66?,67?,68+,69+,70-,71-,72-,73+,74?,75+,76-,77?,78?,79?,80?,81+,82+,83-,84?,85+,86-,87-,88+,89-,90-,91+,92+,93+,94-,95-,97-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GI04 JEHJWKDAAUUWPX-GDPITAMPSA-M MNXM22638 Pelargonidin 3-glucoside-5-(6'''-malonylglucoside) C30H31O18 -1 679.5569 InChI=1S/C30H32O18/c31-9-18-22(37)24(39)26(41)30(47-18)46-17-7-14-15(44-28(17)11-1-3-12(32)4-2-11)5-13(33)6-16(14)45-29-27(42)25(40)23(38)19(48-29)10-43-21(36)8-20(34)35/h1-7,18-19,22-27,29-31,37-42H,8-10H2,(H2-,32,33,34,35)/p-1/t18?,19?,22-,23-,24?,25+,26?,27?,29-,30-/m1/s1 OCC1O[C@@H](Oc2cc3c(O[C@@H]4OC(COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)C4O)cc([O-])cc3[o+]c2-c2ccc(O)cc2)C(O)C(O)[C@@H]1O lipidmaps:LMPK12010039 XAUWJGQEHRUDEM-WCHWMSHMSA-M MNXM22639 GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0503AE00 MNXM22640 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C106H188N4O51 0 2334.6231 InChI=1S/C106H188N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-66(122)110-56(57(121)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)49-142-100-86(139)83(136)92(64(48-117)152-100)155-103-87(140)93(74(127)60(44-113)146-103)158-98-68(108-54(6)119)77(130)89(62(46-115)150-98)154-104-88(141)94(159-99-69(109-55(7)120)78(131)91(63(47-116)151-99)157-106-96(82(135)73(126)59(43-112)148-106)161-102-85(138)80(133)71(124)52(4)145-102)75(128)65(153-104)50-143-97-67(107-53(5)118)76(129)90(61(45-114)149-97)156-105-95(81(134)72(125)58(42-111)147-105)160-101-84(137)79(132)70(123)51(3)144-101/h38,40,51-52,56-65,67-106,111-117,121,123-141H,8-37,39,41-50H2,1-7H3,(H,107,118)(H,108,119)(H,109,120)(H,110,122)/b40-38+/t51?,52?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70+,71+,72-,73-,74-,75-,76+,77+,78+,79?,80?,81-,82-,83+,84-,85-,86?,87?,88?,89+,90+,91+,92+,93-,94-,95?,96?,97+,98-,99-,100+,101+,102+,103-,104-,105-,106-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AR04 XGLPXGINNKGWSA-VSONFGJOSA-N MNXM22641 3R-aminononanoic acid C9H19NO2 0 173.2527 InChI=1S/C9H19NO2/c1-2-3-4-5-6-8(10)7-9(11)12/h8H,2-7,10H2,1H3,(H,11,12)/t8-/m1/s1 CCCCCC[C@@H]([NH3+])CC([O-])=O lipidmaps:LMFA01100019 JSJXIPXCQNHXJA-MRVPVSSYSA-N MNXM22642 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C86H154N4O38 0 1852.147 InChI=1S/C86H154N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(101)90-49(50(100)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-115-83-72(112)70(110)76(56(43-96)122-83)125-86-74(114)79(66(106)57(123-86)45-116-80-60(88-47(4)98)68(108)75(55(42-95)121-80)124-84-71(111)69(109)63(103)52(39-92)119-84)128-85-73(113)78(65(105)54(41-94)120-85)127-82-61(89-48(5)99)77(64(104)53(40-93)118-82)126-81-59(87-46(3)97)67(107)62(102)51(38-91)117-81/h34,36,49-57,59-86,91-96,100,102-114H,6-33,35,37-45H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,101)/b36-34+/t49-,50+,51?,52?,53?,54?,55?,56?,57?,59?,60?,61?,62-,63-,64-,65-,66-,67+,68+,69-,70+,71?,72?,73?,74?,75+,76+,77+,78-,79-,80+,81+,82-,83+,84-,85+,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AI03 CWEGPGACJOOUOE-CNVRCEAMSA-N MNXM22643 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505BX00 MNXM22644 Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C88H158N2O37 0 1836.1873 InChI=1S/C88H158N2O37/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(99)90-52(53(98)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-114-83-73(111)70(108)76(59(48-96)121-83)122-86-75(113)79(66(104)57(46-94)118-86)125-87-74(112)78(65(103)56(45-93)119-87)124-82-61(89-51(4)97)77(64(102)55(44-92)116-82)123-88-81(127-84-71(109)68(106)62(100)50(3)115-84)80(67(105)58(47-95)120-88)126-85-72(110)69(107)63(101)54(43-91)117-85/h19-20,39,41,50,52-59,61-88,91-96,98,100-113H,5-18,21-38,40,42-49H2,1-4H3,(H,89,97)(H,90,99)/b20-19-,41-39+/t50?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62+,63-,64-,65-,66-,67-,68?,69-,70+,71-,72?,73?,74?,75?,76+,77+,78-,79-,80-,81?,82-,83+,84+,85+,86-,87+,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DL08 ULTIHGGNRRLNTB-LQRZHLKQSA-N MNXM22645 1-(O-alpha-D-mannopyranosyl)-3-keto-(1,27R)-octacosanediol C34H66O8 0 602.883 InChI=1S/C34H66O8/c1-28(36)23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-29(37)25-26-41-34-33(40)32(39)31(38)30(27-35)42-34/h28,30-36,38-40H,2-27H2,1H3/t28-,30?,31-,32?,33-,34+/m1/s1 C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O lipidmaps:LMFA13010021 HOQFSYQZOYFFAM-IRGWLEBRSA-N MNXM22646 Galalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C122H215N5O63 0 2760.0082 InChI=1S/C122H215N5O63/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-74(144)127-60(61(143)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)54-167-115-95(161)92(158)105(72(53-138)179-115)185-121-97(163)107(82(148)65(46-131)174-121)187-113-77(125-58(5)141)89(155)104(71(52-137)177-113)184-122-100(166)110(85(151)73(180-122)55-168-111-75(123-56(3)139)86(152)101(68(49-134)175-111)181-119-98(164)108(83(149)66(47-132)172-119)189-116-93(159)90(156)79(145)62(43-128)169-116)188-114-78(126-59(6)142)88(154)102(70(51-136)178-114)182-118-96(162)106(81(147)64(45-130)171-118)186-112-76(124-57(4)140)87(153)103(69(50-135)176-112)183-120-99(165)109(84(150)67(48-133)173-120)190-117-94(160)91(157)80(146)63(44-129)170-117/h39,41,60-73,75-122,128-138,143,145-166H,7-38,40,42-55H2,1-6H3,(H,123,139)(H,124,140)(H,125,141)(H,126,142)(H,127,144)/b41-39+/t60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,75?,76?,77?,78?,79-,80-,81-,82-,83-,84-,85-,86+,87+,88+,89+,90-,91-,92+,93?,94?,95?,96?,97?,98?,99?,100?,101+,102+,103+,104+,105+,106-,107-,108-,109-,110-,111+,112-,113-,114-,115+,116-,117+,118-,119-,120-,121-,122-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BR05 ZWWDOWGLZTVLBB-LCOLDWHMSA-N MNXM22647 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C85H152N3O36 -1 1792.1154 InChI=1S/C85H153N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(100)88-51(52(97)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)48-113-80-69(107)67(105)73(58(46-93)117-80)119-81-70(108)68(106)74(59(47-94)118-81)120-82-71(109)77(65(103)56(44-91)115-82)122-79-62(87-50(4)96)75(64(102)55(43-90)114-79)121-83-72(110)78(66(104)57(45-92)116-83)124-85(84(111)112)41-53(98)61(86-49(3)95)76(123-85)63(101)54(99)42-89/h37,39,51-59,61-83,89-94,97-99,101-110H,5-36,38,40-48H2,1-4H3,(H,86,95)(H,87,96)(H,88,100)(H,111,112)/p-1/b39-37+/t51-,52+,53?,54+,55?,56?,57?,58?,59?,61+,62?,63+,64-,65-,66-,67+,68+,69?,70?,71?,72?,73+,74-,75+,76?,77-,78-,79-,80+,81-,82-,83-,85-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AB05 QSWUAYZNZYQBRV-BKXLNBLJSA-M MNXM22648 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C90H161N3O41 0 1941.2368 InChI=1S/C90H161N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-58(103)93-50(51(102)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)45-119-85-73(116)69(112)76(55(42-97)127-85)128-89-74(117)81(64(107)53(40-95)123-89)133-84-60(92-49(6)101)80(77(56(43-98)125-84)129-86-70(113)66(109)61(104)46(3)120-86)132-90-75(118)82(65(108)54(41-96)124-90)134-83-59(91-48(5)100)79(131-87-71(114)67(110)62(105)47(4)121-87)78(57(44-99)126-83)130-88-72(115)68(111)63(106)52(39-94)122-88/h35,37,46-47,50-57,59-90,94-99,102,104-118H,7-34,36,38-45H2,1-6H3,(H,91,100)(H,92,101)(H,93,103)/b37-35+/t46?,47?,50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61+,62+,63-,64-,65-,66?,67?,68-,69+,70-,71-,72?,73?,74?,75?,76+,77+,78+,79+,80+,81-,82-,83-,84-,85+,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BC03 WLGPWPTXJSOVAT-MKEKMGOESA-N MNXM22649 5-methyl-hexadecanoic acid C17H33O2 -1 269.4433 InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-13-16(2)14-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/p-1 CCCCCCCCCCCC(C)CCCC([O-])=O lipidmaps:LMFA01020199 KISKSKWZPNLKCF-UHFFFAOYSA-M MNXM22650 2-Methyl-6-methylene-2E,7-octadien-1-ol C10H16O 0 152.2334 InChI=1S/C10H16O/c1-4-9(2)6-5-7-10(3)8-11/h4,7,11H,1-2,5-6,8H2,3H3/b10-7+ C\C(CO)=C/CCC(=C)C=C lipidmaps:LMFA05000123 IEVYLQISZQFFGA-JXMROGBWSA-N MNXM22651 2'-Hydroxy-2,3,4',6'-tetramethoxychalcone C19H19O6 -1 343.3511 InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/p-1/b9-8+ COc1cc([O-])c(C(=O)\C=C\c2cccc(OC)c2OC)c(OC)c1 lipidmaps:LMPK12120206 LYUYMCWIWGASRX-CMDGGOBGSA-M MNXM22653 5E-Dodecen-1-ol C12H24O 0 184.3184 InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h7-8,13H,2-6,9-12H2,1H3/b8-7+ CCCCCC\C=C\CCCCO lipidmaps:LMFA05000146 OTJWLIMIKGBSSN-BQYQJAHWSA-N MNXM22654 Fucalpha1-2Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C68H127NO21 0 1294.7301 InChI=1S/C68H127NO21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(75)69-48(49(73)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-83-65-60(81)59(80)62(53(45-72)87-65)88-67-61(82)63(57(78)52(44-71)85-67)89-68-64(58(79)56(77)51(43-70)86-68)90-66-55(76)50(74)42-47(3)84-66/h38,40,47-53,55-68,70-74,76-82H,4-37,39,41-46H2,1-3H3,(H,69,75)/b40-38+/t47?,48-,49+,50?,51?,52?,53?,55-,56-,57-,58-,59+,60?,61?,62+,63-,64?,65+,66-,67-,68+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O[C@@H]3OC(C)CC(O)[C@@H]3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AA06 LRHCXCFZSQBEMG-KPYKVQMDSA-N MNXM22655 Galbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C74H136N2O28 0 1501.8682 InChI=1S/C74H136N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-63(92)61(90)67(53(44-81)100-71)102-74-64(93)68(57(86)50(41-78)98-74)103-70-55(75-46(3)82)59(88)66(52(43-80)99-70)101-73-65(94)69(58(87)51(42-79)97-73)104-72-62(91)60(89)56(85)49(40-77)96-72/h36,38,47-53,55-74,77-81,83,85-94H,4-35,37,39-45H2,1-3H3,(H,75,82)(H,76,84)/b38-36+/t47-,48+,49?,50?,51?,52?,53?,55?,56-,57-,58-,59+,60-,61+,62?,63?,64?,65?,66+,67+,68-,69-,70-,71+,72-,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BJ05 ZZEQMPUCDJEAKV-QKJWQJHMSA-N MNXM22656 25-acetoxy-ergosta-3beta,5alpha,6beta-triol C30H52O5 0 492.7309 InChI=1S/C30H52O5/c1-18(8-9-19(2)27(4,5)35-20(3)31)23-10-11-24-22-16-26(33)30(34)17-21(32)12-15-29(30,7)25(22)13-14-28(23,24)6/h18-19,21-26,32-34H,8-17H2,1-7H3/t18-,19+,21+,22+,23-,24+,25+,26-,28-,29-,30+/m1/s1 [H][C@@](C)(CC[C@H](C)C(C)(C)OC(C)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01031059 NTYRSMDNACWFJE-GCYJJEFRSA-N MNXM22657 7',3',4'-Trihydroxy-5-methoxy-4-phenylcoumarin C16H12O6 0 300.2629 InChI=1S/C16H12O6/c1-21-13-5-9(17)6-14-16(13)10(7-15(20)22-14)8-2-3-11(18)12(19)4-8/h2-7,17-19H,1H3 COc1cc(O)cc2oc(=O)cc(-c3ccc(O)c(O)c3)c12 lipidmaps:LMPK12100057 XHSQEMRVWPSWDD-UHFFFAOYSA-N MNXM22658 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C110H192N6O57 0 2510.7075 InChI=1S/C110H192N6O57/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-55(131)54(116-66(132)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)46-152-105-87(148)85(146)94(64(45-125)163-105)167-108-89(150)96(76(137)59(40-120)158-108)170-103-70(114-52(7)129)82(143)92(62(43-123)161-103)166-109-90(151)97(78(139)65(164-109)47-153-100-69(113-51(6)128)81(142)91(61(42-122)160-100)165-107-88(149)95(75(136)58(39-119)157-107)169-101-67(111-49(4)126)79(140)73(134)56(37-117)155-101)171-104-71(115-53(8)130)83(144)93(63(44-124)162-104)168-110-99(173-106-86(147)84(145)72(133)48(3)154-106)98(77(138)60(41-121)159-110)172-102-68(112-50(5)127)80(141)74(135)57(38-118)156-102/h33,35,48,54-65,67-110,117-125,131,133-151H,9-32,34,36-47H2,1-8H3,(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,130)(H,116,132)/b35-33+/t48?,54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70?,71?,72+,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84?,85+,86-,87?,88?,89?,90?,91+,92+,93+,94+,95-,96-,97-,98-,99?,100+,101-,102-,103-,104-,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DY01 SFBHWHHFABWIQD-JVGOIVKWSA-N MNXM22659 GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C60H112N2O18 0 1149.5339 InChI=1S/C60H112N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-48(68)62-43(44(67)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)41-75-59-54(73)53(72)56(47(40-65)78-59)79-60-55(74)57(51(70)46(39-64)77-60)80-58-49(61-42(3)66)52(71)50(69)45(38-63)76-58/h34,36,43-47,49-60,63-65,67,69-74H,4-33,35,37-41H2,1-3H3,(H,61,66)(H,62,68)/b36-34+/t43-,44+,45?,46?,47?,49?,50+,51-,52+,53+,54?,55?,56+,57-,58-,59+,60-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AA04 DNNNFCULZAVOJM-MMODSULYSA-N MNXM22660 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C124H216N6O61 0 2767.0454 InChI=1S/C124H216N6O61/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-76(146)130-64(65(145)44-42-40-38-36-34-32-23-21-19-17-15-13-11-2)55-168-118-100(165)97(162)103(74(54-139)180-118)182-121-101(166)107(89(154)71(51-136)177-121)186-116-80(128-62(8)143)105(87(152)69(49-134)175-116)183-122-102(167)108(187-117-81(129-63(9)144)106(88(153)70(50-135)176-117)185-124-112(191-120-99(164)96(161)83(148)58(4)171-120)110(91(156)73(53-138)179-124)189-115-78(126-60(6)141)94(159)85(150)67(47-132)174-115)92(157)75(181-122)56-169-113-79(127-61(7)142)104(86(151)68(48-133)172-113)184-123-111(190-119-98(163)95(160)82(147)57(3)170-119)109(90(155)72(52-137)178-123)188-114-77(125-59(5)140)93(158)84(149)66(46-131)173-114/h24-25,42,44,57-58,64-75,77-124,131-139,145,147-167H,10-23,26-41,43,45-56H2,1-9H3,(H,125,140)(H,126,141)(H,127,142)(H,128,143)(H,129,144)(H,130,146)/b25-24-,44-42+/t57?,58?,64-,65+,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,77?,78?,79?,80?,81?,82+,83+,84-,85-,86+,87+,88+,89-,90-,91-,92-,93+,94+,95?,96?,97+,98-,99-,100?,101?,102?,103+,104+,105+,106+,107-,108-,109-,110-,111?,112?,113+,114-,115+,116-,117-,118+,119+,120+,121-,122-,123-,124-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BO07 QXEUBSMEEIKCQR-PDMQJRLCSA-N MNXM22661 Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C82H147NO43 0 1835.0255 InChI=1S/C82H147NO43/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-41(92)40(83-50(93)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-111-75-61(104)58(101)68(48(37-90)118-75)120-77-62(105)59(102)69(49(38-91)119-77)121-78-63(106)71(53(96)43(32-85)113-78)123-80-65(108)73(55(98)45(34-87)115-80)125-82-67(110)74(56(99)47(36-89)117-82)126-81-66(109)72(54(97)46(35-88)116-81)124-79-64(107)70(52(95)44(33-86)114-79)122-76-60(103)57(100)51(94)42(31-84)112-76/h27,29,40-49,51-82,84-92,94-110H,3-26,28,30-39H2,1-2H3,(H,83,93)/b29-27+/t40-,41+,42?,43?,44?,45?,46?,47?,48?,49?,51-,52-,53-,54-,55-,56-,57-,58+,59+,60?,61?,62?,63?,64?,65?,66?,67?,68+,69-,70-,71-,72-,73-,74-,75+,76+,77-,78-,79+,80+,81+,82+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@H]8OC(CO)[C@H](O)[C@H](O)C8O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AY01 DTAQUQHRTDDORG-FDDVOMGFSA-N MNXM22662 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C103H180N5O46 -1 2224.5377 InChI=1S/C103H181N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(123)108-59(60(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-139-98-84(133)83(132)90(68(52-115)146-98)150-99-85(134)92(77(126)64(48-111)142-99)151-96-73(106-57(5)118)81(130)88(66(50-113)144-96)148-100-86(135)93(79(128)69(147-100)54-140-95-72(105-56(4)117)80(129)76(125)63(47-110)141-95)152-97-74(107-58(6)119)82(131)89(67(51-114)145-97)149-101-87(136)94(78(127)65(49-112)143-101)154-103(102(137)138)45-61(121)71(104-55(3)116)91(153-103)75(124)62(122)46-109/h21-22,41,43,59-69,71-101,109-115,120-122,124-136H,7-20,23-40,42,44-54H2,1-6H3,(H,104,116)(H,105,117)(H,106,118)(H,107,119)(H,108,123)(H,137,138)/p-1/b22-21-,43-41+/t59-,60+,61?,62+,63?,64?,65?,66?,67?,68?,69?,71+,72?,73?,74?,75+,76+,77-,78-,79-,80+,81+,82+,83+,84?,85?,86?,87?,88+,89+,90+,91?,92-,93-,94-,95+,96-,97+,98+,99-,100-,101-,103-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FO08 BEUVHYZFWXUQLW-QRJVGCMUSA-M MNXM22663 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C114H199N5O63 0 2647.7956 InChI=1S/C114H199N5O63/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-53(135)52(119-66(136)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)46-159-107-87(153)84(150)97(64(45-130)171-107)177-113-89(155)99(74(140)57(38-123)166-113)179-104-68(116-49(4)132)79(145)94(61(42-127)168-104)174-110-88(154)98(73(139)56(37-122)163-110)178-105-69(117-50(5)133)81(147)96(63(44-129)169-105)176-114-92(158)102(180-106-70(118-51(6)134)80(146)95(62(43-128)170-106)175-112-91(157)101(76(142)59(40-125)165-112)182-109-86(152)83(149)72(138)55(36-121)162-109)77(143)65(172-114)47-160-103-67(115-48(3)131)78(144)93(60(41-126)167-103)173-111-90(156)100(75(141)58(39-124)164-111)181-108-85(151)82(148)71(137)54(35-120)161-108/h31,33,52-65,67-114,120-130,135,137-158H,7-30,32,34-47H2,1-6H3,(H,115,131)(H,116,132)(H,117,133)(H,118,134)(H,119,136)/b33-31+/t52-,53+,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70?,71-,72-,73-,74-,75-,76-,77-,78+,79+,80+,81+,82-,83-,84+,85?,86?,87?,88?,89?,90?,91?,92?,93+,94+,95+,96+,97+,98-,99-,100-,101-,102-,103+,104-,105-,106-,107+,108-,109+,110-,111-,112-,113-,114-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BY01 XXSTZRRITACQGG-QHLKLFBASA-N MNXM22664 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C116H205N5O56 0 2565.8688 InChI=1S/C116H205N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(135)121-61(62(134)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)53-156-110-94(153)91(150)100(70(52-129)167-110)170-113-95(154)101(81(140)65(47-124)161-113)173-108-75(119-59(7)132)86(145)97(68(50-127)165-108)169-114-96(155)102(83(142)71(168-114)54-157-106-74(118-58(6)131)85(144)98(67(49-126)164-106)171-115-104(90(149)80(139)64(46-123)162-115)176-111-92(151)88(147)77(136)55(3)158-111)174-109-76(120-60(8)133)87(146)99(69(51-128)166-109)172-116-105(177-112-93(152)89(148)78(137)56(4)159-112)103(82(141)66(48-125)163-116)175-107-73(117-57(5)130)84(143)79(138)63(45-122)160-107/h41,43,55-56,61-71,73-116,122-129,134,136-155H,9-40,42,44-54H2,1-8H3,(H,117,130)(H,118,131)(H,119,132)(H,120,133)(H,121,135)/b43-41+/t55?,56?,61-,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77+,78+,79-,80-,81-,82-,83-,84+,85+,86+,87+,88?,89?,90-,91+,92-,93-,94?,95?,96?,97+,98+,99+,100+,101-,102-,103-,104?,105?,106+,107-,108-,109-,110+,111+,112+,113-,114-,115-,116-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DX05 MYMVQRVJTHRCKD-PDEAQPHESA-N MNXM22665 3,7-dihydroxy-2-phenyl-1-benzopyran-4-one C15H9O4 -1 253.2301 InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H/p-1 Oc1c(oc2cc([O-])ccc2c1=O)-c1ccccc1 chebi:109535 UWQJWDYDYIJWKY-UHFFFAOYSA-M MNXM22666 (3E,5E)-tridecadienoic acid C13H21O2 -1 209.3052 InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h8-11H,2-7,12H2,1H3,(H,14,15)/p-1/b9-8+,11-10+ CCCCCCC\C=C\C=C\CC([O-])=O chebi:73719 PTYZGNZCLHAQEB-BNFZFUHLSA-M MNXM22667 Galalpha1-3(Fucalpha1-2)Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C86H156N2O36 0 1794.1506 InChI=1S/C86H156N2O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(96)88-51(52(95)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-111-81-72(109)68(105)74(56(45-92)118-81)119-85-73(110)77(63(100)54(43-90)115-85)122-80-59(87-50(5)94)76(121-82-69(106)65(102)60(97)48(3)112-82)75(57(46-93)117-80)120-86-79(124-83-70(107)66(103)61(98)49(4)113-83)78(64(101)55(44-91)116-86)123-84-71(108)67(104)62(99)53(42-89)114-84/h38,40,48-49,51-57,59-86,89-93,95,97-110H,6-37,39,41-47H2,1-5H3,(H,87,94)(H,88,96)/b40-38+/t48?,49?,51-,52+,53?,54?,55?,56?,57?,59?,60+,61+,62-,63-,64-,65?,66?,67-,68+,69-,70-,71?,72?,73?,74+,75+,76+,77-,78-,79?,80-,81+,82+,83+,84+,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CY05 PETKATZLXDSHGU-JAHDPIADSA-N MNXM22668 9Z-octacosenoic acid C28H53O2 -1 421.7198 InChI=1S/C28H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h19-20H,2-18,21-27H2,1H3,(H,29,30)/p-1/b20-19- CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC([O-])=O lipidmaps:LMFA01030433 HNRCRTUMPOEQGL-VXPUYCOJSA-M MNXM22669 8-Hydroxy-3,5,7,3',4',5'-hexamethoxyflavone C21H22O9 0 418.394 InChI=1S/C21H22O9/c1-24-11-9-12(25-2)16(22)20-15(11)17(23)21(29-6)18(30-20)10-7-13(26-3)19(28-5)14(8-10)27-4/h7-9,22H,1-6H3 COc1cc(OC)c2c(oc(-c3cc(OC)c(OC)c(OC)c3)c(OC)c2=O)c1O lipidmaps:LMPK12113280 VZZSHWGQMLXLPF-UHFFFAOYSA-N MNXM22670 5,11-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8,13-14H,2-6,9-12,15-17H2,1H3,(H,19,20)/p-1/b8-7+,14-13+ CCCCCC\C=C\CCCC\C=C\CCCC([O-])=O lipidmaps:LMFA01030319 GMEOMWBQHUIYIE-SCCLZRITSA-M MNXM22671 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-6(Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C106H187N5O52 0 2363.6213 InChI=1S/C106H187N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-66(125)111-55(56(124)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)48-144-101-86(141)83(138)92(64(47-119)154-101)158-104-87(142)93(74(129)59(42-114)149-104)160-99-70(110-54(7)123)80(135)90(63(46-118)153-99)157-105-88(143)94(161-100-69(109-53(6)122)79(134)89(62(45-117)152-100)156-103-85(140)82(137)73(128)58(41-113)148-103)76(131)65(155-105)49-145-97-68(108-52(5)121)78(133)91(61(44-116)151-97)159-106-96(163-102-84(139)81(136)71(126)50(3)146-102)95(75(130)60(43-115)150-106)162-98-67(107-51(4)120)77(132)72(127)57(40-112)147-98/h36,38,50,55-65,67-106,112-119,124,126-143H,8-35,37,39-49H2,1-7H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,125)/b38-36+/t50?,55-,56+,57?,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70?,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,81?,82-,83+,84-,85?,86?,87?,88?,89+,90+,91+,92+,93-,94-,95-,96?,97+,98-,99-,100-,101+,102+,103-,104-,105-,106-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EI03 QBGFJNOWYPGLNL-DNUUIWDCSA-N MNXM22673 5,7-dodecadien-1-ol C12H22O 0 182.3025 InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-8,13H,2-4,9-12H2,1H3/b6-5+,8-7+ CCCC\C=C\C=C\CCCCO lipidmaps:LMFA05000020 JUDKGQZMLJXRJX-BSWSSELBSA-N MNXM22675 6E-Octene-2,4-diynoic acid C8H5O2 -1 133.1246 InChI=1S/C8H6O2/c1-2-3-4-5-6-7-8(9)10/h2-3H,1H3,(H,9,10)/p-1/b3-2+ C\C=C\C#CC#CC([O-])=O lipidmaps:LMFA01030743 PLQITNSZGATMPR-NSCUHMNNSA-M MNXM22676 6beta,12alpha-Dihydroxy-3-oxochol-4-en-24-oic Acid C24H35O5 -1 403.5322 InChI=1S/C24H36O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h10,13,15-18,20-21,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/p-1/t13-,15+,16-,17+,18+,20-,21+,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010271 NPSKJGGJEGVABO-PVWAIWJUSA-M MNXM22678 KDNalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C85H151N2O35 -1 1761.1014 InChI=1S/C85H152N2O35/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(97)87-52(53(94)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-111-80-70(106)68(104)73(58(47-91)116-80)117-82-71(107)76(65(101)56(45-89)113-82)120-79-61(86-51(4)93)75(119-81-69(105)67(103)62(98)50(3)112-81)74(59(48-92)115-79)118-83-72(108)78(66(102)57(46-90)114-83)122-85(84(109)110)43-54(95)63(99)77(121-85)64(100)55(96)44-88/h19-20,39,41,50,52-59,61-83,88-92,94-96,98-108H,5-18,21-38,40,42-49H2,1-4H3,(H,86,93)(H,87,97)(H,109,110)/p-1/b20-19-,41-39+/t50?,52-,53+,54?,55+,56?,57?,58?,59?,61?,62+,63+,64+,65-,66-,67?,68+,69-,70?,71?,72?,73+,74+,75+,76-,77?,78-,79-,80+,81+,82-,83-,85-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GF08 BFDJMQJWAJOFSL-CUFOGMEESA-M MNXM22679 5-heptenal C7H12O 0 112.1696 InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h2-3,7H,4-6H2,1H3/b3-2+ [H]C(=O)CCC\C=C\C lipidmaps:LMFA06000022 UDOAKURRCZMWOJ-NSCUHMNNSA-N MNXM22680 4,6,3',4'-Tetrahydroxy-5-methylaurone C16H12O6 0 300.2629 InChI=1S/C16H12O6/c1-7-10(18)6-12-14(15(7)20)16(21)13(22-12)5-8-2-3-9(17)11(19)4-8/h2-6,17-20H,1H3/b13-5- Cc1c(O)cc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c1O lipidmaps:LMPK12130039 LEAOMQYNYFRDAT-ACAGNQJTSA-N MNXM22681 1-O-[3'''-sulfo-beta-D-Galactosyl-1'''-6''-alpha-D-Mannosyl-1''-2'-alpha-D-Glucosyl]-sn-2,3-di-O-phytanylglycerol C61H117O21S -1 1218.635 InChI=1S/C61H118O21S/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)29-31-74-35-46(75-32-30-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-76-61-58(54(68)50(64)47(33-62)79-61)81-60-55(69)53(67)51(65)49(80-60)37-77-59-56(70)57(82-83(71,72)73)52(66)48(34-63)78-59/h38-70H,11-37H2,1-10H3,(H,71,72,73)/p-1/t40-,41-,42-,43-,44-,45-,46+,47-,48-,49-,50-,51-,52+,53?,54?,55?,56?,57?,58?,59-,60-,61+/m1/s1 [H][C@](COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(CO[C@H]1O[C@H](CO)[C@@H](O)C(O)C1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(OS([O-])(=O)=O)C2O)[C@@H](O)C(O)C1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C lipidmaps:LMGL05030004 DTQGAOWHNJMBBA-YHIXDBSGSA-M MNXM22682 Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C66H122N2O23 0 1311.6745 InChI=1S/C66H122N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(75)68-44(45(74)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-84-64-58(82)55(79)61(48(40-71)87-64)90-66-59(83)56(80)60(49(41-72)88-66)89-63-51(67-43(3)73)62(53(77)47(39-70)85-63)91-65-57(81)54(78)52(76)46(38-69)86-65/h34,36,44-49,51-66,69-72,74,76-83H,4-33,35,37-42H2,1-3H3,(H,67,73)(H,68,75)/b36-34+/t44-,45+,46?,47?,48?,49?,51?,52-,53-,54-,55+,56+,57?,58?,59?,60-,61+,62+,63-,64+,65-,66-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AB04 SFQALHZMYKXUDN-WFFLOURVSA-N MNXM22683 NeuAcalpha2-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C75H134N3O31 -1 1573.8685 InChI=1S/C75H135N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(89)78-46(47(86)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-100-71-62(95)60(93)65(52(41-82)103-71)105-72-63(96)61(94)66(53(42-83)104-72)106-73-64(97)69(59(92)51(40-81)102-73)107-70-56(77-45(4)85)68(58(91)50(39-80)101-70)109-75(74(98)99)37-48(87)55(76-44(3)84)67(108-75)57(90)49(88)38-79/h33,35,46-53,55-73,79-83,86-88,90-97H,5-32,34,36-43H2,1-4H3,(H,76,84)(H,77,85)(H,78,89)(H,98,99)/p-1/b35-33+/t46-,47+,48?,49+,50?,51?,52?,53?,55+,56?,57+,58-,59-,60+,61+,62?,63?,64?,65+,66-,67?,68+,69-,70-,71+,72-,73-,75-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AH03 FKRCMQBNBPIFHF-DWAZVRFGSA-M MNXM22684 NeuAcalpha2-6(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601AD00 MNXM22685 Fucalpha1-3GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C95H169N4O40 -1 2007.3617 InChI=1S/C95H170N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(112)99-57(58(109)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-126-90-78(121)76(119)81(64(50-104)131-90)133-93-80(123)87(139-95(94(124)125)45-59(110)67(96-54(4)106)85(138-95)71(114)60(111)46-100)82(65(51-105)132-93)134-88-68(97-55(5)107)84(73(116)61(47-101)128-88)136-92-79(122)86(74(117)63(49-103)130-92)137-89-69(98-56(6)108)83(72(115)62(48-102)129-89)135-91-77(120)75(118)70(113)53(3)127-91/h41,43,53,57-65,67-93,100-105,109-111,113-123H,7-40,42,44-52H2,1-6H3,(H,96,106)(H,97,107)(H,98,108)(H,99,112)(H,124,125)/p-1/b43-41+/t53?,57-,58+,59?,60+,61?,62?,63?,64?,65?,67+,68?,69?,70+,71+,72+,73-,74-,75?,76+,77-,78?,79?,80?,81+,82-,83+,84+,85?,86-,87+,88-,89-,90+,91+,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BT06 CZTGQTZFLSJUCQ-QATKTAEQSA-M MNXM22686 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C71H126N3O31 -1 1517.7622 InChI=1S/C71H127N3O31/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(82)42(74-50(85)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-96-67-58(91)56(89)62(48(37-78)99-67)102-68-59(92)57(90)61(49(38-79)100-68)101-66-52(73-41(4)81)63(54(87)46(35-76)97-66)103-69-60(93)65(55(88)47(36-77)98-69)105-71(70(94)95)33-44(83)51(72-40(3)80)64(104-71)53(86)45(84)34-75/h29,31,42-49,51-69,75-79,82-84,86-93H,5-28,30,32-39H2,1-4H3,(H,72,80)(H,73,81)(H,74,85)(H,94,95)/p-1/b31-29+/t42-,43+,44?,45+,46?,47?,48?,49?,51+,52?,53+,54-,55-,56+,57+,58?,59?,60?,61-,62+,63+,64?,65-,66-,67+,68-,69-,71-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AY01 LHHDPHUIOSVXHM-BWYLIXDHSA-M MNXM22687 5beta-Cholestane-3alpha,7beta,12alpha,25-tetrol C27H48O4 0 436.6676 InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17+,18-,19-,20+,21+,22+,23+,24+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030098 NTIXPPFPXLYJCT-ATDFMCHNSA-N MNXM22688 4,7,10,13-docosatetraenoic acid C22H35O2 -1 331.5126 InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10,12-13,15-16,18-19H,2-8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b10-9+,13-12+,16-15+,19-18+ CCCCCCCC\C=C\C\C=C\C\C=C\C\C=C\CCC([O-])=O lipidmaps:LMFA01030177 WSCPRLMTEVITJR-WFYBHXQRSA-M MNXM22689 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0506AI00 MNXM22690 6beta-Hydroxy-5beta-cholan-24-oic Acid C24H39O3 -1 375.5652 InChI=1S/C24H40O3/c1-15(7-10-22(26)27)17-8-9-18-16-14-21(25)20-6-4-5-12-23(20,2)19(16)11-13-24(17,18)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010008 AOZMFMMOEOBOTA-YVHYCUFNSA-M MNXM22691 cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside] C26H27O15 -1 579.4841 InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p-1/t15-,18-,19+,20+,21+,22-,24-,25+,26-/m1/s1 OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O chebi:71516 ZPPQIOUITZSYAO-MNOAYJSQSA-M MNXM22692 1,7-Dioxo-5beta-chol-2-en-24-oic Acid C24H33O4 -1 385.517 InChI=1S/C24H34O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(11-12-23(16,17)2)24(3)15(13-19(22)25)5-4-6-20(24)26/h4,6,14-18,22H,5,7-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18+,22+,23-,24+/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])CC=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010277 WTQLNJZNUFNEMV-DZCIQFTJSA-M MNXM22693 Galbeta1-3(Fucalpha2-3GlcNAcbeta1-6)GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C80H143N3O37 0 1738.9893 InChI=1S/C80H143N3O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(91)44(83-52(92)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-107-77-65(103)62(100)68(49(37-87)113-77)117-79-66(104)63(101)69(50(38-88)114-79)118-80-67(105)72(58(96)48(36-86)112-80)120-76-54(82-43(5)90)71(119-78-64(102)60(98)56(94)46(34-84)111-78)59(97)51(115-76)40-108-75-53(81-42(4)89)70(57(95)47(35-85)110-75)116-73-61(99)55(93)41(3)109-74(73)106/h30,32,41,44-51,53-80,84-88,91,93-106H,6-29,31,33-40H2,1-5H3,(H,81,89)(H,82,90)(H,83,92)/b32-30+/t41?,44-,45+,46?,47?,48?,49?,50?,51?,53?,54?,55+,56-,57+,58-,59-,60-,61?,62+,63+,64?,65?,66?,67?,68+,69-,70+,71+,72-,73-,74+,75+,76-,77+,78-,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BJ01 YFMZVBVLSNENOW-QXPHIMEXSA-N MNXM22694 GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C66H122N2O23 0 1311.6745 InChI=1S/C66H122N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(75)68-44(45(74)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-84-64-57(81)56(80)60(49(41-72)88-64)89-65-59(83)62(54(78)48(40-71)86-65)91-66-58(82)61(53(77)47(39-70)87-66)90-63-51(67-43(3)73)55(79)52(76)46(38-69)85-63/h34,36,44-49,51-66,69-72,74,76-83H,4-33,35,37-42H2,1-3H3,(H,67,73)(H,68,75)/b36-34+/t44-,45+,46?,47?,48?,49?,51?,52+,53-,54-,55+,56+,57?,58?,59?,60+,61-,62-,63-,64+,65-,66+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DC04 YMWWTPOOOSVSNE-MBZCWXDJSA-N MNXM22695 6-decenal C10H18O 0 154.2493 InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h4-5,10H,2-3,6-9H2,1H3/b5-4+ [H]C(=O)CCCC\C=C\CCC lipidmaps:LMFA06000056 BHAHVSKDYRPNIR-SNAWJCMRSA-N MNXM22696 Fucalpha1-2Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C96H173N3O41 0 2025.3963 InChI=1S/C96H173N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-64(109)99-56(57(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-125-91-80(123)77(120)83(63(50-105)133-91)134-94-81(124)85(71(114)60(47-102)129-94)137-89-65(97-54(5)106)73(116)82(62(49-104)132-89)135-96-88(140-93-79(122)75(118)68(111)53(4)127-93)86(72(115)61(48-103)131-96)138-90-66(98-55(6)107)84(70(113)59(46-101)128-90)136-95-87(76(119)69(112)58(45-100)130-95)139-92-78(121)74(117)67(110)52(3)126-92/h41,43,52-53,56-63,65-96,100-105,108,110-124H,7-40,42,44-51H2,1-6H3,(H,97,106)(H,98,107)(H,99,109)/b43-41+/t52?,53?,56-,57+,58?,59?,60?,61?,62?,63?,65?,66?,67+,68+,69-,70-,71-,72-,73+,74?,75?,76-,77+,78-,79-,80?,81?,82+,83+,84+,85-,86-,87?,88?,89-,90+,91+,92+,93+,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AI06 GAHVDGKMAKLHKW-FDBMYJEFSA-N MNXM22697 Peonidin 3-gentiotrioside C34H41O21 -1 785.6773 InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)37)31-18(7-13-15(38)5-12(36)6-16(13)51-31)52-34-30(47)27(44)24(41)21(55-34)10-50-33-29(46)26(43)23(40)20(54-33)9-49-32-28(45)25(42)22(39)19(8-35)53-32/h2-7,19-30,32-35,39-47H,8-10H2,1H3,(H2-,36,37,38)/p-1/t19?,20?,21?,22-,23-,24-,25+,26+,27?,28?,29?,30?,32-,33-,34-/m1/s1 COc1cc(ccc1O)-c1[o+]c2cc([O-])cc([O-])c2cc1O[C@@H]1OC(CO[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)C2O)[C@@H](O)C(O)C1O lipidmaps:LMPK12010239 GIPOLQTYBBGBER-PSNCEEBPSA-M MNXM22698 3,7,12-Trioxochol-4-en-24-oic Acid C24H31O5 -1 399.5005 InChI=1S/C24H32O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-18,22H,4-9,11-12H2,1-3H3,(H,28,29)/p-1/t13-,16-,17+,18+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010363 DOJHSDGOYNKBMZ-UJRQNWHJSA-M MNXM22699 Galbeta1-4GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0503AF00 MNXM22700 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C101H172N5O47 -3 2208.4533 InChI=1S/C101H175N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(124)106-58(59(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-140-93-81(131)80(130)84(68(51-112)143-93)145-95-83(133)91(153-101(98(138)139)45-61(120)72(103-55(4)115)88(150-101)76(126)64(123)47-108)85(69(52-113)144-95)146-92-74(105-57(6)117)86(77(127)65(48-109)141-92)147-94-82(132)90(78(128)66(49-110)142-94)152-100(97(136)137)44-62(121)73(104-56(5)116)89(151-100)79(129)67(50-111)148-99(96(134)135)43-60(119)71(102-54(3)114)87(149-99)75(125)63(122)46-107/h21-22,39,41,58-69,71-95,107-113,118-123,125-133H,7-20,23-38,40,42-53H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,117)(H,106,124)(H,134,135)(H,136,137)(H,138,139)/p-3/b22-21-,41-39+/t58-,59+,60?,61?,62?,63+,64+,65?,66?,67+,68?,69?,71+,72+,73+,74?,75+,76+,77-,78-,79+,80+,81?,82?,83?,84+,85-,86+,87?,88?,89?,90-,91+,92-,93+,94-,95-,99+,100-,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AW07 ZKBHFUFSCKTERZ-YEUDPEMISA-K MNXM22701 1beta,3alpha,7beta-Trihydroxy-5beta-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,19+,20-,22+,23-,24+/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)C[C@@H](O)[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010246 GYUVAHWOVINGNE-BSNAKVQISA-M MNXM22702 9,13-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6,9-10H,2-4,7-8,11-17H2,1H3,(H,19,20)/p-1/b6-5+,10-9+ CCCC\C=C\CC\C=C\CCCCCCCC([O-])=O lipidmaps:LMFA01030338 PTZHXFYJEGLBBA-QPHGKBKNSA-M MNXM22703 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C118H209N5O56 0 2593.922 InChI=1S/C118H209N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-74(137)123-63(64(136)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)55-158-112-96(155)93(152)100(72(54-131)169-112)171-115-97(156)103(85(144)69(51-128)165-115)175-110-77(121-61(7)134)101(83(142)67(49-126)163-110)173-116-98(157)104(87(146)73(170-116)56-159-108-76(120-60(6)133)89(148)99(71(53-130)168-108)172-117-106(92(151)82(141)66(48-125)166-117)178-113-94(153)90(149)79(138)57(3)160-113)176-111-78(122-62(8)135)102(84(143)68(50-127)164-111)174-118-107(179-114-95(154)91(150)80(139)58(4)161-114)105(86(145)70(52-129)167-118)177-109-75(119-59(5)132)88(147)81(140)65(47-124)162-109/h43,45,57-58,63-73,75-118,124-131,136,138-157H,9-42,44,46-56H2,1-8H3,(H,119,132)(H,120,133)(H,121,134)(H,122,135)(H,123,137)/b45-43+/t57?,58?,63-,64+,65?,66?,67?,68?,69?,70?,71?,72?,73?,75?,76?,77?,78?,79+,80+,81-,82-,83+,84+,85-,86-,87-,88+,89+,90?,91?,92-,93+,94-,95-,96?,97?,98?,99+,100+,101+,102+,103-,104-,105-,106?,107?,108+,109+,110-,111-,112+,113+,114+,115-,116-,117-,118-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BP06 WGYVCATUYFIEAF-ZQAHDUJHSA-N MNXM22704 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C108H192N4O51 0 2362.6763 InChI=1S/C108H192N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(124)112-58(59(123)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)51-144-102-88(141)85(138)91(66(50-119)154-102)156-105-89(142)95(79(132)65(49-118)151-105)160-100-70(110-56(6)121)93(77(130)63(47-116)149-100)157-106-90(143)96(161-101-71(111-57(7)122)94(78(131)64(48-117)150-101)159-108-98(84(137)75(128)61(45-114)153-108)163-104-87(140)82(135)73(126)54(4)147-104)80(133)67(155-106)52-145-99-69(109-55(5)120)92(76(129)62(46-115)148-99)158-107-97(83(136)74(127)60(44-113)152-107)162-103-86(139)81(134)72(125)53(3)146-103/h40,42,53-54,58-67,69-108,113-119,123,125-143H,8-39,41,43-52H2,1-7H3,(H,109,120)(H,110,121)(H,111,122)(H,112,124)/b42-40+/t53?,54?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72+,73+,74-,75-,76+,77+,78+,79-,80-,81?,82?,83-,84-,85+,86-,87-,88?,89?,90?,91+,92+,93+,94+,95-,96-,97?,98?,99+,100-,101-,102+,103+,104+,105-,106-,107-,108-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AZ05 DJFWHCCJWVFTQQ-LPKXKVELSA-N MNXM22705 Galalpha1-3(GalNAcbeta1-4Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C78H141N3O33 0 1648.9544 InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(90)81-46(47(89)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-103-75-66(100)63(97)71(51(40-85)108-75)113-78-68(102)72(114-76-65(99)62(96)58(92)49(38-83)106-76)59(93)53(110-78)43-104-73-56(80-45(4)88)61(95)69(50(39-84)107-73)112-77-67(101)64(98)70(52(41-86)109-77)111-74-55(79-44(3)87)60(94)57(91)48(37-82)105-74/h33,35,46-53,55-78,82-86,89,91-102H,5-32,34,36-43H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b35-33+/t46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57-,58-,59-,60+,61+,62-,63+,64+,65?,66?,67?,68?,69+,70-,71+,72-,73+,74-,75+,76+,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AM03 GXEYWOUOLBBSBA-AQYAFWRQSA-N MNXM22706 NeuAcalpha2-6(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C88H152N4O44 -2 1970.15 InChI=1S/C88H154N4O44/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-48(102)47(92-58(107)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-123-81-69(115)67(113)73(55(40-97)127-81)130-82-70(116)68(114)74(56(41-98)128-82)131-83-71(117)78(65(111)54(39-96)126-83)133-80-61(91-46(5)101)75(64(110)53(38-95)125-80)132-84-72(118)79(136-88(86(121)122)35-50(104)60(90-45(4)100)77(135-88)63(109)52(106)37-94)66(112)57(129-84)43-124-87(85(119)120)34-49(103)59(89-44(3)99)76(134-87)62(108)51(105)36-93/h30,32,47-57,59-84,93-98,102-106,108-118H,6-29,31,33-43H2,1-5H3,(H,89,99)(H,90,100)(H,91,101)(H,92,107)(H,119,120)(H,121,122)/p-2/b32-30+/t47-,48+,49?,50?,51+,52+,53?,54?,55?,56?,57?,59+,60+,61?,62+,63+,64-,65-,66-,67+,68+,69?,70?,71?,72?,73+,74-,75+,76?,77?,78-,79-,80-,81+,82-,83-,84-,87+,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AD01 URIMVADBMGBYBI-ZMKXZUHGSA-L MNXM22707 4-hexenal C6H10O 0 98.143 InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-3,6H,4-5H2,1H3/b3-2+ [H]C(=O)CC\C=C\C lipidmaps:LMFA06000004 DPCMFIRORYQTCL-NSCUHMNNSA-N MNXM22708 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C95H167N4O45 -1 2085.3428 InChI=1S/C95H168N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(112)99-52(53(109)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-129-89-77(124)74(121)81(59(44-104)136-89)139-92-78(125)85(70(117)61(137-92)47-130-87-64(97-50(5)107)71(118)80(58(43-103)134-87)138-91-76(123)73(120)68(115)56(41-101)132-91)142-88-65(98-51(6)108)84(82(60(45-105)135-88)140-90-75(122)72(119)66(113)48(3)131-90)141-93-79(126)86(69(116)57(42-102)133-93)144-95(94(127)128)39-54(110)63(96-49(4)106)83(143-95)67(114)55(111)40-100/h35,37,48,52-61,63-93,100-105,109-111,113-126H,7-34,36,38-47H2,1-6H3,(H,96,106)(H,97,107)(H,98,108)(H,99,112)(H,127,128)/p-1/b37-35+/t48?,52-,53+,54?,55+,56?,57?,58?,59?,60?,61?,63+,64?,65?,66+,67+,68-,69-,70-,71+,72?,73-,74+,75-,76?,77?,78?,79?,80+,81+,82+,83?,84+,85-,86-,87+,88-,89+,90+,91-,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DN03 FLVCOVXQCRITND-OLLRHXDXSA-M MNXM22709 4-tridecynoic acid C13H21O2 -1 209.3052 InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-8,11-12H2,1H3,(H,14,15)/p-1 CCCCCCCCC#CCCC([O-])=O lipidmaps:LMFA01030597 AOYWRTRIEIWXFT-UHFFFAOYSA-M MNXM22710 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C102H180N4O47 0 2214.5192 InChI=1S/C102H180N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(119)106-56(57(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-136-97-82(132)79(129)88(64(49-113)145-97)148-102-84(134)92(73(123)60(45-109)141-102)152-95-68(104-54(5)116)75(125)86(62(47-111)143-95)146-100-83(133)91(72(122)59(44-108)139-100)151-94-67(103-53(4)115)76(126)87(63(48-112)142-94)147-101-85(135)93(74(124)61(46-110)140-101)153-96-69(105-55(6)117)90(150-98-80(130)77(127)70(120)52(3)137-98)89(65(50-114)144-96)149-99-81(131)78(128)71(121)58(43-107)138-99/h21-22,39,41,52,56-65,67-102,107-114,118,120-135H,7-20,23-38,40,42-51H2,1-6H3,(H,103,115)(H,104,116)(H,105,117)(H,106,119)/b22-21-,41-39+/t52?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70+,71-,72-,73-,74-,75+,76+,77?,78-,79+,80-,81?,82?,83?,84?,85?,86+,87+,88+,89+,90+,91-,92-,93-,94-,95-,96-,97+,98+,99-,100-,101-,102-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BD07 NTUWNZJUDFTCHS-BPJGAIEESA-N MNXM22711 6S-methyl-octanoic acid C9H17O2 -1 157.2306 InChI=1S/C9H18O2/c1-3-8(2)6-4-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/p-1/t8-/m0/s1 CC[C@H](C)CCCCC([O-])=O lipidmaps:LMFA01020270 GPOPHQSTNHUENT-QMMMGPOBSA-M MNXM22712 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C96H173N3O41 0 2025.3963 InChI=1S/C96H173N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-64(109)99-56(57(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-125-91-79(122)75(118)82(61(48-103)133-91)134-95-80(123)87(70(113)59(46-101)129-95)139-90-66(98-55(6)107)86(84(63(50-105)132-90)136-93-77(120)73(116)68(111)53(4)127-93)138-96-81(124)88(71(114)60(47-102)130-96)140-89-65(97-54(5)106)85(137-94-78(121)74(117)69(112)58(45-100)128-94)83(62(49-104)131-89)135-92-76(119)72(115)67(110)52(3)126-92/h41,43,52-53,56-63,65-96,100-105,108,110-124H,7-40,42,44-51H2,1-6H3,(H,97,106)(H,98,107)(H,99,109)/b43-41+/t52?,53?,56-,57+,58?,59?,60?,61?,62?,63?,65?,66?,67+,68+,69-,70-,71-,72?,73?,74-,75+,76-,77-,78?,79?,80?,81?,82+,83+,84+,85+,86+,87-,88-,89-,90-,91+,92+,93+,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BT06 UMPSTWDGXVPKKD-SZDJCTMVSA-N MNXM22713 Fucalpha1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C82H147N3O36 0 1751.0431 InChI=1S/C82H147N3O36/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-54(94)85-47(48(93)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)42-108-78-67(105)64(102)71(52(40-89)115-78)117-81-68(106)75(60(98)49(37-86)111-81)121-77-56(84-46(6)92)73(119-80-66(104)63(101)58(96)44(4)110-80)72(53(41-90)114-77)118-82-69(107)74(59(97)50(38-87)112-82)120-76-55(83-45(5)91)61(99)70(51(39-88)113-76)116-79-65(103)62(100)57(95)43(3)109-79/h33,35,43-44,47-53,55-82,86-90,93,95-107H,7-32,34,36-42H2,1-6H3,(H,83,91)(H,84,92)(H,85,94)/b35-33+/t43?,44?,47-,48+,49?,50?,51?,52?,53?,55?,56?,57+,58+,59-,60-,61+,62?,63?,64+,65-,66-,67?,68?,69?,70+,71+,72+,73+,74-,75-,76-,77-,78+,79+,80+,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CN02 HDWOGXBBFPTRQE-DPUOLNFTSA-N MNXM22714 5,6alpha-epoxy-cholest-8(14)-en-3beta,7beta-diol C27H44O3 0 416.6365 InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26)24(30-27)23(22)29/h16-19,21,23-24,28-29H,6-15H2,1-5H3/t17-,18+,19-,21+,23-,24+,25-,26-,27+/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CCC2=C3[C@@H](O)[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01010256 QGPRPAGWTZZDBC-OJJVYJAVSA-N MNXM22715 7,4'-Dihydroxy-5-methoxyflavanone 7-neohesperidoside-4'-glucoside C34H44O19 0 756.7018 InChI=1S/C34H44O19/c1-12-23(38)26(41)29(44)32(47-12)53-31-28(43)25(40)21(11-36)52-34(31)49-15-7-18(46-2)22-16(37)9-17(50-19(22)8-15)13-3-5-14(6-4-13)48-33-30(45)27(42)24(39)20(10-35)51-33/h3-8,12,17,20-21,23-36,38-45H,9-11H2,1-2H3/t12?,17?,20?,21?,23-,24+,25+,26?,27-,28-,29-,30?,31?,32-,33+,34+/m0/s1 COc1cc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O[C@@H]2OC(C)[C@H](O)C(O)[C@@H]2O)cc2OC(CC(=O)c12)c1ccc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc1 lipidmaps:LMPK12140540 CXVYODRYHCJCCK-WJOVPCSGSA-N MNXM22716 cholesta-4,6,8(14)-trien-3beta-ol C27H42O 0 382.6218 InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,21,23,25,28H,6-8,11-16H2,1-5H3/t19-,21+,23-,25?,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CCC2=C3C=CC4=C[C@@H](O)CC[C@]4(C)C3CC[C@]12C lipidmaps:LMST01010254 IRWHGBOEXIKZOS-HMSMGGGVSA-N MNXM22717 7-octynoic acid C8H11O2 -1 139.1723 InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h1H,3-7H2,(H,9,10)/p-1 [O-]C(=O)CCCCCC#C lipidmaps:LMFA01030578 WJBHDZBQZOMDFF-UHFFFAOYSA-M MNXM22718 5,7,2'-Trihydroxy-8-methoxyflavone 7-glucuronide C22H19O12 -1 475.3796 InChI=1S/C22H20O12/c1-31-18-13(33-22-17(28)15(26)16(27)20(34-22)21(29)30)7-11(25)14-10(24)6-12(32-19(14)18)8-4-2-3-5-9(8)23/h2-7,15-17,20,22-23,25-28H,1H3,(H,29,30)/p-1/t15-,16-,17?,20?,22+/m0/s1 COc1c(O[C@@H]2OC([C@@H](O)[C@H](O)C2O)C([O-])=O)cc(O)c2c1oc(cc2=O)-c1ccccc1O lipidmaps:LMPK12111290 LPYOOEHZOVSGIO-XHOQVIGFSA-M MNXM22719 Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside) C52H54O26 0 1094.9696 InChI=1S/C52H54O26/c1-69-33-15-23(3-11-29(33)57)5-13-39(60)71-21-37-42(63)45(66)49(78-51-47(68)44(65)41(62)36(76-51)20-70-38(59)12-4-22-2-10-28(56)30(58)14-22)52(77-37)74-34-18-27-31(72-48(34)24-6-8-25(54)9-7-24)16-26(55)17-32(27)73-50-46(67)43(64)40(61)35(19-53)75-50/h2-18,35-37,40-47,49-53,61-68H,19-21H2,1H3,(H4-,54,55,56,57,58,59,60)/t35?,36?,37?,40-,41-,42-,43+,44+,45+,46?,47?,49?,50-,51+,52-/m1/s1 COc1cc(\C=C\C(=O)OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)cc([O-])cc4[o+]c3-c3ccc(O)cc3)C(O[C@@H]3OC(COC(=O)\C=C\c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@@H]2O)ccc1O lipidmaps:LMPK12010077 GLVCXPXHQUEMAZ-WZHUULHKSA-N MNXM22720 GalNAcbeta1-3Galalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C82H147N3O33 0 1703.0449 InChI=1S/C82H147N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-68(103)67(102)73(57(46-91)113-79)115-81-69(104)74(62(97)53(42-87)110-81)117-78-60(84-49(4)93)66(101)72(56(45-90)112-78)114-80-71(106)76(64(99)55(44-89)109-80)118-82-70(105)75(63(98)54(43-88)111-82)116-77-59(83-48(3)92)65(100)61(96)52(41-86)108-77/h19-20,37,39,50-57,59-82,86-91,94,96-106H,5-18,21-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b20-19-,39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64-,65+,66+,67+,68?,69?,70?,71?,72+,73+,74-,75-,76-,77-,78-,79+,80-,81-,82+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EL07 JXTICBJAKGIYFX-XXFWMHOCSA-N MNXM22722 GalNAcbeta1-3Galalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C74H133N3O33 0 1592.8481 InChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(86)42(77-50(87)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-99-71-60(95)59(94)65(49(38-83)105-71)107-73-61(96)66(54(89)45(34-79)102-73)109-70-52(76-41(4)85)58(93)64(48(37-82)104-70)106-72-63(98)68(56(91)47(36-81)101-72)110-74-62(97)67(55(90)46(35-80)103-74)108-69-51(75-40(3)84)57(92)53(88)44(33-78)100-69/h29,31,42-49,51-74,78-83,86,88-98H,5-28,30,32-39H2,1-4H3,(H,75,84)(H,76,85)(H,77,87)/b31-29+/t42-,43+,44?,45?,46?,47?,48?,49?,51?,52?,53-,54-,55-,56-,57+,58+,59+,60?,61?,62?,63?,64+,65+,66-,67-,68-,69-,70-,71+,72-,73-,74+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EL01 LGOCIEIFWSUVTA-TZKYMARASA-N MNXM22723 6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol C30H52O6 0 508.7303 InChI=1S/C30H52O6/c1-17(2)29(7,34)16-25(33)18(3)22-8-9-23-21-14-26(36-19(4)31)30(35)15-20(32)10-13-28(30,6)24(21)11-12-27(22,23)5/h17-18,20-26,32-35H,8-16H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26+,27+,28+,29?,30-/m0/s1 [H][C@@](C)([C@H](O)CC(C)(O)C(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@@H](OC(C)=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01031065 DSWIQYPNVUWDSX-HRVLZDRUSA-N MNXM22724 2E,6E,8Z,10E-dodecatetraenoic acid C12H15O2 -1 191.2468 InChI=1S/C12H16O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-7,10-11H,8-9H2,1H3,(H,13,14)/p-1/b3-2+,5-4-,7-6+,11-10+ C\C=C\C=C/C=C/CC\C=C\C([O-])=O lipidmaps:LMFA01030242 ASTBWPMXGJCVAM-AKFQTPIDSA-M MNXM22726 Galalpha1-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C72H130N2O33 0 1551.7962 InChI=1S/C72H130N2O33/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-41(82)40(74-48(83)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)38-96-68-58(92)55(89)62(46(36-79)101-68)103-70-59(93)56(90)63(47(37-80)102-70)104-71-60(94)65(52(86)44(34-77)99-71)106-67-49(73-39(3)81)64(51(85)43(33-76)97-67)105-72-61(95)66(53(87)45(35-78)100-72)107-69-57(91)54(88)50(84)42(32-75)98-69/h28,30,40-47,49-72,75-80,82,84-95H,4-27,29,31-38H2,1-3H3,(H,73,81)(H,74,83)/b30-28+/t40-,41+,42?,43?,44?,45?,46?,47?,49?,50-,51-,52-,53-,54-,55+,56+,57?,58?,59?,60?,61?,62+,63-,64+,65-,66-,67-,68+,69+,70-,71-,72-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BF01 MCJINTLLLBZRNY-QSQZAIMTSA-N MNXM22727 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-8NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C101H172N5O47 -3 2208.4533 InChI=1S/C101H175N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(123)106-58(59(117)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-140-93-82(131)80(129)86(67(50-111)143-93)147-94-83(132)81(130)85(68(51-112)144-94)146-92-74(105-57(6)116)87(148-95-84(133)91(77(126)65(48-109)142-95)153-101(98(138)139)45-62(120)72(103-55(4)114)89(152-101)76(125)64(122)47-108)79(128)69(145-92)53-141-99(96(134)135)43-60(118)73(104-56(5)115)90(150-99)78(127)66(49-110)149-100(97(136)137)44-61(119)71(102-54(3)113)88(151-100)75(124)63(121)46-107/h21-22,39,41,58-69,71-95,107-112,117-122,124-133H,7-20,23-38,40,42-53H2,1-6H3,(H,102,113)(H,103,114)(H,104,115)(H,105,116)(H,106,123)(H,134,135)(H,136,137)(H,138,139)/p-3/b22-21-,41-39+/t58-,59+,60?,61?,62?,63+,64+,65?,66+,67?,68?,69?,71+,72+,73+,74?,75+,76+,77-,78+,79-,80+,81+,82?,83?,84?,85-,86+,87+,88?,89?,90?,91-,92-,93+,94-,95-,99+,100+,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@@H](CO)O[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CS07 UIHVLXYRLAHXCR-VCHAEECYSA-K MNXM22728 7,4'-Dihydroxy-3'-methoxyflavan C16H16O4 0 272.2958 InChI=1S/C16H16O4/c1-19-16-8-11(3-6-13(16)18)14-7-4-10-2-5-12(17)9-15(10)20-14/h2-3,5-6,8-9,14,17-18H,4,7H2,1H3/t14-/m0/s1 COc1cc(ccc1O)[C@@H]1CCc2ccc(O)cc2O1 lipidmaps:LMPK12020245 GJBQOEWAEONRFS-AWEZNQCLSA-N MNXM22729 Peonidin 3-(6'-malonylglucoside)-5-glucoside C31H33O19 -1 709.5829 InChI=1S/C31H34O19/c1-44-17-4-11(2-3-14(17)34)29-18(48-31-28(43)26(41)24(39)20(50-31)10-45-22(37)8-21(35)36)7-13-15(46-29)5-12(33)6-16(13)47-30-27(42)25(40)23(38)19(9-32)49-30/h2-7,19-20,23-28,30-32,38-43H,8-10H2,1H3,(H2-,33,34,35,36)/p-1/t19?,20?,23-,24-,25+,26?,27?,28?,30-,31-/m1/s1 COc1cc(ccc1O)-c1[o+]c2cc([O-])cc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2cc1O[C@@H]1OC(COC(=O)CC([O-])=O)[C@@H](O)C(O)C1O lipidmaps:LMPK12010249 AEMHVTCADJQUIP-AQEAGXJDSA-M MNXM22730 Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C90H158N4O39 -2 1920.222 InChI=1S/C90H160N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(108)94-54(55(103)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-122-84-75(116)73(114)77(61(47-98)125-84)128-86-76(117)82(133-90(88(120)121)43-57(105)66(92-52(4)101)81(132-90)69(110)59(107)45-96)78(62(48-99)126-86)129-83-67(93-53(5)102)79(130-85-74(115)72(113)70(111)60(46-97)124-85)71(112)63(127-83)50-123-89(87(118)119)42-56(104)65(91-51(3)100)80(131-89)68(109)58(106)44-95/h38,40,54-63,65-86,95-99,103-107,109-117H,6-37,39,41-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,102)(H,94,108)(H,118,119)(H,120,121)/p-2/b40-38+/t54-,55+,56?,57?,58+,59+,60?,61?,62?,63?,65+,66+,67?,68+,69+,70-,71-,72-,73+,74?,75?,76?,77+,78-,79+,80?,81?,82+,83-,84+,85-,86-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BE05 XTAMWCFFRPMCGA-LYFUZOKESA-L MNXM22732 KDNalpha2-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C79H143N2O31 -1 1616.9761 InChI=1S/C79H144N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(91)81-50(51(88)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)48-103-75-66(98)64(96)70(56(46-85)106-75)109-76-67(99)65(97)69(57(47-86)107-76)108-74-59(80-49(3)87)71(62(94)54(44-83)104-74)110-77-68(100)73(63(95)55(45-84)105-77)112-79(78(101)102)42-52(89)60(92)72(111-79)61(93)53(90)43-82/h38,40,50-57,59-77,82-86,88-90,92-100H,4-37,39,41-48H2,1-3H3,(H,80,87)(H,81,91)(H,101,102)/p-1/b40-38+/t50-,51+,52?,53+,54?,55?,56?,57?,59?,60+,61+,62-,63-,64+,65+,66?,67?,68?,69-,70+,71+,72?,73-,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DD06 VOKKSRUCLUIACJ-MSYYUBGQSA-M MNXM22733 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C112H188N6O55 -4 2498.7005 InChI=1S/C112H192N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-76(139)118-62(63(132)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)56-158-102-89(147)88(146)92(74(54-125)161-102)163-104-91(149)100(173-112(108(156)157)47-67(136)80(116-60(6)130)98(171-112)87(145)73(53-124)167-110(106(152)153)45-65(134)78(114-58(4)128)96(169-110)83(141)69(138)49-120)93(75(55-126)162-104)164-101-81(117-61(7)131)94(84(142)70(50-121)159-101)165-103-90(148)99(85(143)71(51-122)160-103)172-111(107(154)155)46-66(135)79(115-59(5)129)97(170-111)86(144)72(52-123)166-109(105(150)151)44-64(133)77(113-57(3)127)95(168-109)82(140)68(137)48-119/h22-23,40,42,62-75,77-104,119-126,132-138,140-149H,8-21,24-39,41,43-56H2,1-7H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,139)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/p-4/b23-22-,42-40+/t62-,63+,64?,65?,66?,67?,68+,69+,70?,71?,72+,73+,74?,75?,77+,78+,79+,80+,81?,82+,83+,84-,85-,86+,87+,88+,89?,90?,91?,92+,93-,94+,95?,96?,97?,98?,99-,100+,101-,102+,103-,104-,109+,110+,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AV07 PTQDEGQEPPTEMT-ZYAVKDJASA-J MNXM22734 GlcNAcbeta1-6GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C74H135N3O28 0 1514.867 InChI=1S/C74H135N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(85)77-47(48(84)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)43-96-72-64(93)62(91)67(51(41-80)100-72)103-73-65(94)63(92)68(52(42-81)101-73)104-74-66(95)69(59(88)50(40-79)99-74)105-71-56(76-46(4)83)61(90)58(87)53(102-71)44-97-70-55(75-45(3)82)60(89)57(86)49(39-78)98-70/h35,37,47-53,55-74,78-81,84,86-95H,5-34,36,38-44H2,1-4H3,(H,75,82)(H,76,83)(H,77,85)/b37-35+/t47-,48+,49?,50?,51?,52?,53?,55?,56?,57+,58-,59-,60+,61+,62+,63+,64?,65?,66?,67+,68-,69-,70+,71-,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BD04 UJGJVPCKTJXQMJ-DLAUCQNTSA-N MNXM22735 Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C64H119NO23 0 1270.6226 InChI=1S/C64H119NO23/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-48(71)65-42(43(70)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)41-81-61-55(78)52(75)58(46(39-68)84-61)86-63-56(79)53(76)59(47(40-69)85-63)87-64-57(80)60(50(73)45(38-67)83-64)88-62-54(77)51(74)49(72)44(37-66)82-62/h33,35,42-47,49-64,66-70,72-80H,3-32,34,36-41H2,1-2H3,(H,65,71)/b35-33+/t42-,43+,44?,45?,46?,47?,49-,50-,51-,52+,53+,54?,55?,56?,57?,58+,59-,60-,61+,62+,63-,64-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AL04 LSEGMDSAFLSRLN-HWWOGGNVSA-N MNXM22736 Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C80H144N2O37 0 1725.9906 InChI=1S/C80H144N2O37/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(91)82-44(45(90)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-106-75-65(103)62(100)68(51(40-88)113-75)114-78-67(105)71(58(96)49(38-86)110-78)117-79-66(104)70(57(95)48(37-85)111-79)116-74-53(81-43(4)89)69(56(94)47(36-84)108-74)115-80-73(119-76-63(101)60(98)54(92)42(3)107-76)72(59(97)50(39-87)112-80)118-77-64(102)61(99)55(93)46(35-83)109-77/h31,33,42,44-51,53-80,83-88,90,92-105H,5-30,32,34-41H2,1-4H3,(H,81,89)(H,82,91)/b33-31+/t42?,44-,45+,46?,47?,48?,49?,50?,51?,53?,54+,55-,56-,57-,58-,59-,60?,61-,62+,63-,64?,65?,66?,67?,68+,69+,70-,71-,72-,73?,74-,75+,76+,77+,78-,79+,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DL02 CHLQTHGOWUOEQH-ITPOBHLWSA-N MNXM22738 3,5,3'-Trihydroxy-6,7,4',5'-tetramethoxyflavone C19H18O9 0 390.3408 InChI=1S/C19H18O9/c1-24-11-6-8(5-9(20)18(11)26-3)17-16(23)14(21)13-10(28-17)7-12(25-2)19(27-4)15(13)22/h5-7,20,22-23H,1-4H3 COc1cc(cc(O)c1OC)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1O lipidmaps:LMPK12110619 QKPGTCGYUWJVNT-UHFFFAOYSA-N MNXM22739 5alpha-Cholestane-3beta,7alpha,12alpha,25,26-pentol C27H48O5 0 452.667 InChI=1S/C27H48O5/c1-16(6-5-10-25(2,32)15-28)19-7-8-20-24-21(14-23(31)27(19,20)4)26(3)11-9-18(29)12-17(26)13-22(24)30/h16-24,28-32H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)(O)CO)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030012 XZDHXPDYLPEFQI-CGNNBXCQSA-N MNXM22740 2',4',4-Trihydroxy-3',3-methoxychalcone C17H16O6 0 316.3053 InChI=1S/C17H16O6/c1-22-15-9-10(4-7-13(15)19)3-6-12(18)11-5-8-14(20)17(23-2)16(11)21/h3-9,19-21H,1-2H3/b6-3+ COc1cc(\C=C\C(=O)c2ccc(O)c(OC)c2O)ccc1O lipidmaps:LMPK12120184 ZAVWFOFRECTXEE-ZZXKWVIFSA-N MNXM22742 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C118H207N5O56 0 2591.9061 InChI=1S/C118H207N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-74(137)123-63(64(136)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)55-158-112-96(155)93(152)102(72(54-131)169-112)172-115-97(156)103(83(142)67(49-126)163-115)175-110-77(121-61(7)134)88(147)99(70(52-129)167-110)171-116-98(157)104(85(144)73(170-116)56-159-108-76(120-60(6)133)87(146)100(69(51-128)166-108)173-117-106(92(151)82(141)66(48-125)164-117)178-113-94(153)90(149)79(138)57(3)160-113)176-111-78(122-62(8)135)89(148)101(71(53-130)168-111)174-118-107(179-114-95(154)91(150)80(139)58(4)161-114)105(84(143)68(50-127)165-118)177-109-75(119-59(5)132)86(145)81(140)65(47-124)162-109/h23-24,43,45,57-58,63-73,75-118,124-131,136,138-157H,9-22,25-42,44,46-56H2,1-8H3,(H,119,132)(H,120,133)(H,121,134)(H,122,135)(H,123,137)/b24-23-,45-43+/t57?,58?,63-,64+,65?,66?,67?,68?,69?,70?,71?,72?,73?,75?,76?,77?,78?,79+,80+,81-,82-,83-,84-,85-,86+,87+,88+,89+,90?,91?,92-,93+,94-,95-,96?,97?,98?,99+,100+,101+,102+,103-,104-,105-,106?,107?,108+,109-,110-,111-,112+,113+,114+,115-,116-,117-,118-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DX08 PJPKOFNDXFLAJJ-ILKQXYNJSA-N MNXM22743 NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C95H162N5O47 -3 2126.3097 InChI=1S/C95H165N5O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(117)100-52(53(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-134-87-76(125)75(124)80(63(46-107)138-87)140-88-77(126)84(70(119)58(41-102)135-88)141-86-68(99-51(6)111)74(123)79(62(45-106)137-86)139-89-78(127)85(71(120)59(42-103)136-89)147-95(92(132)133)39-56(115)67(98-50(5)110)83(146-95)73(122)61(44-105)143-94(91(130)131)38-55(114)66(97-49(4)109)82(145-94)72(121)60(43-104)142-93(90(128)129)37-54(113)65(96-48(3)108)81(144-93)69(118)57(116)40-101/h33,35,52-63,65-89,101-107,112-116,118-127H,7-32,34,36-47H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,117)(H,128,129)(H,130,131)(H,132,133)/p-3/b35-33+/t52-,53+,54?,55?,56?,57+,58?,59?,60+,61+,62?,63?,65+,66+,67+,68?,69+,70-,71-,72+,73+,74+,75+,76?,77?,78?,79+,80+,81?,82?,83?,84-,85-,86-,87+,88-,89-,93+,94+,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601ET02 GSSLFKXGYCXHGC-RAGYBUHYSA-K MNXM22744 NeuGcalpha2-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C85H152N3O37 -1 1808.1148 InChI=1S/C85H153N3O37/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-59(100)87-50(51(97)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)48-114-80-69(108)67(106)73(57(45-93)118-80)120-81-70(109)68(107)74(58(46-94)119-81)121-82-71(110)77(65(104)55(43-91)116-82)123-79-62(86-49(3)96)75(64(103)54(42-90)115-79)122-83-72(111)78(66(105)56(44-92)117-83)125-85(84(112)113)40-52(98)61(88-60(101)47-95)76(124-85)63(102)53(99)41-89/h36,38,50-58,61-83,89-95,97-99,102-111H,4-35,37,39-48H2,1-3H3,(H,86,96)(H,87,100)(H,88,101)(H,112,113)/p-1/b38-36+/t50-,51+,52?,53+,54?,55?,56?,57?,58?,61+,62?,63+,64-,65-,66-,67+,68+,69?,70?,71?,72?,73+,74-,75+,76?,77-,78-,79-,80+,81-,82-,83-,85-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(=O)CO)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AF05 OQTJNCIXWUCZIF-VCDOHOKOSA-M MNXM22745 5alpha-Cholest-25-ene-3alpha,7alpha,12alpha,26-tetrol C27H46O4 0 434.6517 InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15,17-25,28-31H,5-14H2,1-4H3/b16-15+/t17-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@](C)(CCC\C(C)=C\O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030088 NNGGTBKKGNUHML-AVIVXOQHSA-N MNXM22746 Galbeta1-4GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C82H149N3O33 0 1705.0608 InChI=1S/C82H149N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-69(104)67(102)73(56(45-90)112-79)115-82-71(106)76(74(57(46-91)113-82)116-77-59(83-48(3)92)64(99)61(96)52(41-86)108-77)118-81-70(105)75(63(98)54(43-88)110-81)117-78-60(84-49(4)93)65(100)72(55(44-89)111-78)114-80-68(103)66(101)62(97)53(42-87)109-80/h37,39,50-57,59-82,86-91,94,96-106H,5-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64+,65+,66-,67+,68?,69?,70?,71?,72+,73+,74-,75-,76+,77-,78-,79+,80-,81+,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DQ05 KUUCCLKTULBXTP-FYEDFMDTSA-N MNXM22747 GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C106H189N5O48 0 2301.6396 InChI=1S/C106H189N5O48/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(125)111-59(60(124)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-142-102-87(138)85(136)94(68(52-119)151-102)156-105-89(140)96(78(129)64(48-115)147-105)158-100-73(109-57(5)122)83(134)93(67(51-118)149-100)155-106-90(141)97(79(130)69(152-106)54-143-98-72(108-56(4)121)81(132)91(65(49-116)148-98)153-103-86(137)84(135)76(127)62(46-113)145-103)159-101-74(110-58(6)123)82(133)92(66(50-117)150-101)154-104-88(139)95(77(128)63(47-114)146-104)157-99-71(107-55(3)120)80(131)75(126)61(45-112)144-99/h41,43,59-69,71-106,112-119,124,126-141H,7-40,42,44-54H2,1-6H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,125)/b43-41+/t59-,60+,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75-,76-,77-,78-,79-,80+,81+,82+,83+,84-,85+,86?,87?,88?,89?,90?,91+,92+,93+,94+,95-,96-,97-,98+,99+,100-,101-,102+,103-,104-,105-,106-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EM06 NRKKMDLOLAYVPD-LNNZNNIQSA-N MNXM22748 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505DF00 MNXM22749 4R-aminopentanoic acid C5H11NO2 0 117.1463 InChI=1S/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 C[C@@H]([NH3+])CCC([O-])=O lipidmaps:LMFA01100021 ABSTXSZPGHDTAF-SCSAIBSYSA-N MNXM22750 Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-trans-p-coumaroyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside] C49H58O28 0 1094.968 InChI=1S/C49H58O28/c1-17-44(77-31(54)8-5-18-3-6-21(7-4-18)70-47-40(63)36(59)33(56)28(14-50)74-47)39(62)43(66)46(69-17)68-16-30-35(58)38(61)42(65)49(76-30)73-27-13-22-24(71-45(27)19-9-23(53)32(55)26(10-19)67-2)11-20(52)12-25(22)72-48-41(64)37(60)34(57)29(15-51)75-48/h3-13,17,28-30,33-44,46-51,56-66H,14-16H2,1-2H3,(H2-,52,53,55)/b8-5-/t17?,28?,29?,30?,33-,34-,35-,36+,37+,38+,39?,40?,41?,42?,43+,44+,46-,47-,48-,49-/m1/s1 COc1cc(cc(O)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2cc1O[C@@H]1OC(CO[C@@H]2OC(C)[C@H](OC(=O)\C=C/c3ccc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc3)C(O)[C@@H]2O)[C@@H](O)[C@H](O)C1O lipidmaps:LMPK12010369 KMAJOOLDJBGTOF-DAUFQCHYSA-N MNXM22751 Galalpha1-4Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C76H140N2O28 0 1529.9214 InChI=1S/C76H140N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-73-65(94)62(91)69(54(45-82)101-73)105-76-67(96)71(59(88)52(43-80)99-76)106-72-57(77-48(3)84)60(89)68(53(44-81)100-72)103-75-66(95)63(92)70(55(46-83)102-75)104-74-64(93)61(90)58(87)51(42-79)98-74/h38,40,49-55,57-76,79-83,85,87-96H,4-37,39,41-47H2,1-3H3,(H,77,84)(H,78,86)/b40-38+/t49-,50+,51?,52?,53?,54?,55?,57?,58-,59-,60+,61-,62+,63+,64?,65?,66?,67?,68+,69+,70-,71-,72-,73+,74-,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BK06 BKOKKAKPGBXYPF-GUOMQUHJSA-N MNXM22752 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C89H159N4O36 -1 1861.2205 InChI=1S/C89H160N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(106)93-55(56(103)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-118-85-74(113)72(111)78(61(48-97)121-85)125-86-75(114)73(112)77(62(49-98)122-86)124-84-67(92-54(5)102)80(70(109)60(47-96)120-84)127-87-76(115)82(79(63(50-99)123-87)126-83-66(91-53(4)101)71(110)69(108)59(46-95)119-83)129-89(88(116)117)44-57(104)65(90-52(3)100)81(128-89)68(107)58(105)45-94/h40,42,55-63,65-87,94-99,103-105,107-115H,6-39,41,43-51H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,116,117)/p-1/b42-40+/t55-,56+,57?,58+,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70-,71+,72+,73+,74?,75?,76?,77-,78+,79-,80+,81?,82+,83-,84-,85+,86-,87-,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AZ06 AKJJMRHOTNRCLL-XEELVMBJSA-M MNXM22753 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C93H163N4O41 -1 1993.2921 InChI=1S/C93H164N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(109)97-54(55(106)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-125-88-79(121)76(118)83(61(47-102)131-88)136-91-80(122)85(71(113)62(132-91)49-126-86-66(95-52(4)104)72(114)81(59(45-100)129-86)134-89-77(119)74(116)69(111)58(44-99)128-89)137-87-67(96-53(5)105)73(115)82(60(46-101)130-87)135-90-78(120)75(117)70(112)63(133-90)50-127-93(92(123)124)42-56(107)65(94-51(3)103)84(138-93)68(110)57(108)43-98/h20-21,38,40,54-63,65-91,98-102,106-108,110-122H,6-19,22-37,39,41-50H2,1-5H3,(H,94,103)(H,95,104)(H,96,105)(H,97,109)(H,123,124)/p-1/b21-20-,40-38+/t54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70-,71-,72+,73+,74-,75-,76+,77?,78?,79?,80?,81+,82+,83+,84?,85-,86+,87-,88+,89-,90-,91-,93+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FE07 LZLRJZUPRHDZIX-UDAWIOCPSA-M MNXM22754 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C94H169N3O41 0 1997.3432 InChI=1S/C94H169N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(107)97-54(55(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-123-89-77(120)73(116)80(59(46-101)131-89)132-93-78(121)85(68(111)57(44-99)127-93)137-88-64(96-53(6)105)84(82(61(48-103)130-88)134-91-75(118)71(114)66(109)51(4)125-91)136-94-79(122)86(69(112)58(45-100)128-94)138-87-63(95-52(5)104)83(135-92-76(119)72(115)67(110)56(43-98)126-92)81(60(47-102)129-87)133-90-74(117)70(113)65(108)50(3)124-90/h39,41,50-51,54-61,63-94,98-103,106,108-122H,7-38,40,42-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b41-39+/t50?,51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66+,67-,68-,69-,70?,71?,72-,73+,74-,75-,76?,77?,78?,79?,80+,81+,82+,83+,84+,85-,86-,87-,88-,89+,90+,91+,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BT05 IXBADVLOGYJVBE-PRQJANCPSA-N MNXM22755 GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C68H124N2O23 0 1337.7118 InChI=1S/C68H124N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-59(83)57(81)62(50(42-73)89-66)91-67-60(84)58(82)63(51(43-74)90-67)92-68-61(85)64(55(79)49(41-72)88-68)93-65-53(69-45(3)75)56(80)54(78)48(40-71)87-65/h18-19,36,38,46-51,53-68,71-74,76,78-85H,4-17,20-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b19-18-,38-36+/t46-,47+,48?,49?,50?,51?,53?,54-,55-,56+,57+,58+,59?,60?,61?,62+,63-,64-,65-,66+,67-,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AB07 WSOCRZVLWFROQD-GDWMQIQWSA-N MNXM22756 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C107H187N6O51 -1 2373.6398 InChI=1S/C107H188N6O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(130)113-58(59(127)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-147-102-86(141)85(140)91(67(49-120)154-102)158-104-88(143)96(162-103-87(142)95(80(135)65(47-118)152-103)161-101-75(112-57(7)126)93(79(134)64(46-117)151-101)160-100-73(110-55(5)124)83(138)78(133)63(45-116)150-100)81(136)69(156-104)52-148-98-74(111-56(6)125)84(139)90(66(48-119)153-98)157-105-89(144)97(92(68(50-121)155-105)159-99-72(109-54(4)123)82(137)77(132)62(44-115)149-99)164-107(106(145)146)42-60(128)71(108-53(3)122)94(163-107)76(131)61(129)43-114/h38,40,58-69,71-105,114-121,127-129,131-144H,8-37,39,41-52H2,1-7H3,(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,130)(H,145,146)/p-1/b40-38+/t58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,68?,69?,71+,72?,73?,74?,75?,76+,77-,78-,79-,80-,81-,82+,83+,84+,85+,86?,87?,88?,89?,90+,91+,92-,93+,94?,95-,96-,97+,98+,99-,100+,101-,102+,103+,104-,105-,107-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GO04 LMIQQPZJEPBCRW-GMPJZHMCSA-M MNXM22757 24-methylene-5beta,6beta-epoxy-cholest-5-en-3beta,19-diol C28H46O3 0 430.663 InChI=1S/C28H46O3/c1-17(2)18(3)6-7-19(4)22-8-9-23-21-14-25-28(31-25)15-20(30)10-13-27(28,16-29)24(21)11-12-26(22,23)5/h17,19-25,29-30H,3,6-16H2,1-2,4-5H3/t19-,20+,21+,22-,23+,24+,25-,26-,27+,28-/m1/s1 [H][C@@](C)(CCC(=C)C(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]44C[C@@H](O)CC[C@]4(CO)[C@@]3([H])CC[C@]12C lipidmaps:LMST01031068 YKYRSLZEPGSBBI-NBLWQJQZSA-N MNXM22758 NeuGcalpha2-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C83H148N3O37 -1 1780.0617 InChI=1S/C83H149N3O37/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-57(98)85-48(49(95)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)46-112-78-67(106)65(104)71(55(43-91)116-78)118-79-68(107)66(105)72(56(44-92)117-79)119-80-69(108)75(63(102)53(41-89)114-80)121-77-60(84-47(3)94)73(62(101)52(40-88)113-77)120-81-70(109)76(64(103)54(42-90)115-81)123-83(82(110)111)38-50(96)59(86-58(99)45-93)74(122-83)61(100)51(97)39-87/h34,36,48-56,59-81,87-93,95-97,100-109H,4-33,35,37-46H2,1-3H3,(H,84,94)(H,85,98)(H,86,99)(H,110,111)/p-1/b36-34+/t48-,49+,50?,51+,52?,53?,54?,55?,56?,59+,60?,61+,62-,63-,64-,65+,66+,67?,68?,69?,70?,71+,72-,73+,74?,75-,76-,77-,78+,79-,80-,81-,83-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(=O)CO)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AF04 VOBDHCZMXHYLQF-AUCLEUQZSA-M MNXM22759 2-methyl-hexadecanedioic acid C17H30O4 -2 298.4188 InChI=1S/C17H32O4/c1-15(17(20)21)13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h15H,2-14H2,1H3,(H,18,19)(H,20,21)/p-2 CC(CCCCCCCCCCCCCC([O-])=O)C([O-])=O lipidmaps:LMFA01170023 LCEXLICTPWSGLL-UHFFFAOYSA-L MNXM22760 GalNAcbeta1-3Galalpha1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C82H147N3O33 0 1703.0449 InChI=1S/C82H147N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-68(103)66(101)73(56(45-90)112-79)115-80-69(104)67(102)72(57(46-91)113-80)114-78-60(84-49(4)93)74(62(97)53(42-87)109-78)116-81-71(106)76(64(99)55(44-89)110-81)118-82-70(105)75(63(98)54(43-88)111-82)117-77-59(83-48(3)92)65(100)61(96)52(41-86)108-77/h19-20,37,39,50-57,59-82,86-91,94,96-106H,5-18,21-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b20-19-,39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64-,65+,66+,67+,68?,69?,70?,71?,72-,73+,74+,75-,76-,77-,78-,79+,80-,81-,82+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AM07 WWBSCRIPKVLHKL-QAAZLJABSA-N MNXM22761 2'-Hydroxyfurano[2'',3'':4',3']chalcone C17H11O3 -1 263.268 InChI=1S/C17H12O3/c18-15(8-6-12-4-2-1-3-5-12)13-7-9-16-14(17(13)19)10-11-20-16/h1-11,19H/p-1/b8-6+ [O-]c1c(ccc2occc12)C(=O)\C=C\c1ccccc1 lipidmaps:LMPK12120002 WXWGKIBMPDYPTH-SOFGYWHQSA-M MNXM22762 7E-Dodecenal C12H22O 0 182.3025 InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-6,12H,2-4,7-11H2,1H3/b6-5+ [H]C(=O)CCCCC\C=C\CCCC lipidmaps:LMFA06000152 HTUHYXDEKCWDCI-AATRIKPKSA-N MNXM22763 GalNAcalpha1-3GalNAcbeta1-3(Fucalpha1-2Galbeta1-3GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C94H168N4O42 0 2026.3413 InChI=1S/C94H168N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-62(110)98-53(54(109)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-125-90-77(122)74(119)80(59(45-103)131-90)134-92-78(123)75(120)81(60(46-104)132-92)135-93-79(124)85(139-89-64(96-51(5)107)83(69(114)57(43-101)129-89)137-87-63(95-50(4)106)71(116)67(112)55(41-99)127-87)82(61(47-105)133-93)136-88-65(97-52(6)108)84(70(115)58(44-102)128-88)138-94-86(73(118)68(113)56(42-100)130-94)140-91-76(121)72(117)66(111)49(3)126-91/h37,39,49,53-61,63-94,99-105,109,111-124H,7-36,38,40-48H2,1-6H3,(H,95,106)(H,96,107)(H,97,108)(H,98,110)/b39-37+/t49?,53-,54+,55?,56?,57?,58?,59?,60?,61?,63?,64?,65?,66+,67-,68-,69-,70-,71+,72?,73-,74+,75+,76-,77?,78?,79?,80+,81-,82-,83+,84+,85+,86?,87+,88-,89-,90+,91+,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AV04 DKJWJYURWXUJNF-MQHBDPIYSA-N MNXM22764 Peonidin 3-galactoside-5-glucoside C28H32O16 0 624.5441 InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32)/t18?,19?,20-,21+,22+,23?,24?,25?,27-,28-/m1/s1 COc1cc(ccc1O)-c1[o+]c2cc([O-])cc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2cc1O[C@@H]1OC(CO)[C@H](O)C(O)C1O lipidmaps:LMPK12010230 IPVSUYLZIAYTOK-CHKKBSORSA-N MNXM22765 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C92H164N4O42 0 1998.2882 InChI=1S/C92H164N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-60(108)96-51(52(107)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-123-88-75(120)73(118)78(59(45-103)131-88)132-90-76(121)81(68(113)56(42-100)128-90)135-86-62(94-49(5)105)79(66(111)54(40-98)126-86)133-91-77(122)82(69(114)57(43-101)129-91)136-87-63(95-50(6)106)80(67(112)55(41-99)127-87)134-92-84(138-89-74(119)72(117)64(109)47(3)124-89)83(70(115)58(44-102)130-92)137-85-61(93-48(4)104)71(116)65(110)53(39-97)125-85/h35,37,47,51-59,61-92,97-103,107,109-122H,7-34,36,38-46H2,1-6H3,(H,93,104)(H,94,105)(H,95,106)(H,96,108)/b37-35+/t47?,51-,52+,53?,54?,55?,56?,57?,58?,59?,61?,62?,63?,64+,65-,66+,67+,68-,69-,70-,71+,72?,73+,74-,75?,76?,77?,78+,79+,80+,81-,82-,83-,84?,85+,86-,87-,88+,89+,90-,91-,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AP03 XBDKQXZZEIUHDN-CUDVHWHPSA-N MNXM22766 5,6,2',3',6'-Pentamethoxyflavone C20H20O7 0 372.3686 InChI=1S/C20H20O7/c1-22-12-6-8-15(24-3)20(26-5)18(12)16-10-11(21)17-13(27-16)7-9-14(23-2)19(17)25-4/h6-10H,1-5H3 COc1ccc(OC)c(c1OC)-c1cc(=O)c2c(OC)c(OC)ccc2o1 lipidmaps:LMPK12110093 KHAJXTXUCWNYAU-UHFFFAOYSA-N MNXM22767 5,12-octadecadiynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8-12,15-17H2,1H3,(H,19,20)/p-1 CCCCCC#CCCCCCC#CCCCC([O-])=O lipidmaps:LMFA01030526 BUXCSJDWVXTDJU-UHFFFAOYSA-M MNXM22768 7-Hydroxy-3',4'-methylenedioxyflavan 7-O-beta-D-glucopyranoside C22H24O9 0 432.4206 InChI=1S/C22H24O9/c23-9-18-19(24)20(25)21(26)22(31-18)29-13-4-1-11-2-5-14(30-16(11)8-13)12-3-6-15-17(7-12)28-10-27-15/h1,3-4,6-8,14,18-26H,2,5,9-10H2/t14-,18?,19+,20-,21?,22+/m0/s1 OCC1O[C@@H](Oc2ccc3CC[C@H](Oc3c2)c2ccc3OCOc3c2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12020235 DAAHQQTYFSSUOU-XZYXXRKGSA-N MNXM22769 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C124H218N6O61 0 2769.0613 InChI=1S/C124H218N6O61/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-76(146)130-64(65(145)44-42-40-38-36-34-32-23-21-19-17-15-13-11-2)55-168-118-100(165)97(162)106(74(54-139)180-118)183-121-101(166)107(86(151)68(48-133)174-121)186-116-80(128-62(8)143)93(158)103(72(52-137)178-116)182-122-102(167)108(187-117-81(129-63(9)144)94(159)105(73(53-138)179-117)185-124-112(191-120-99(164)96(161)83(148)58(4)171-120)110(88(153)70(50-135)176-124)189-115-78(126-60(6)141)91(156)85(150)67(47-132)173-115)89(154)75(181-122)56-169-113-79(127-61(7)142)92(157)104(71(51-136)177-113)184-123-111(190-119-98(163)95(160)82(147)57(3)170-119)109(87(152)69(49-134)175-123)188-114-77(125-59(5)140)90(155)84(149)66(46-131)172-114/h42,44,57-58,64-75,77-124,131-139,145,147-167H,10-41,43,45-56H2,1-9H3,(H,125,140)(H,126,141)(H,127,142)(H,128,143)(H,129,144)(H,130,146)/b44-42+/t57?,58?,64-,65+,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,77?,78?,79?,80?,81?,82+,83+,84-,85-,86-,87-,88-,89-,90+,91+,92+,93+,94+,95?,96?,97+,98-,99-,100?,101?,102?,103+,104+,105+,106+,107-,108-,109-,110-,111?,112?,113+,114-,115+,116-,117-,118+,119+,120+,121-,122-,123-,124-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CR05 VKOWLFYAGJHBEH-VGCLGKPZSA-N MNXM22770 24-methylene-cholest-5-en-3beta,17alpha,22S-triol C28H46O3 0 430.663 InChI=1S/C28H46O3/c1-17(2)18(3)15-25(30)19(4)28(31)14-11-24-22-8-7-20-16-21(29)9-12-26(20,5)23(22)10-13-27(24,28)6/h7,17,19,21-25,29-31H,3,8-16H2,1-2,4-6H3/t19-,21+,22-,23+,24+,25+,26+,27+,28+/m1/s1 [H][C@@](C)([C@@H](O)CC(=C)C(C)C)[C@@]1(O)CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01031108 KBTPEFUFGHDLIZ-VKIAQROPSA-N MNXM22771 2',5'-Dihydroxyflavone 5'-acetate C17H12O5 0 296.2742 InChI=1S/C17H12O5/c1-10(18)21-11-6-7-14(19)13(8-11)17-9-15(20)12-4-2-3-5-16(12)22-17/h2-9,19H,1H3 CC(=O)Oc1ccc(O)c(c1)-c1cc(=O)c2ccccc2o1 lipidmaps:LMPK12110092 MUJHEVWVPDGOKN-UHFFFAOYSA-N MNXM22772 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C76H135N3O29 -2 1554.8889 InChI=1S/C76H137N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(90)79-50(51(86)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-101-71-65(95)64(94)67(57(46-83)103-71)104-72-66(96)70(62(92)55(44-81)102-72)108-76(74(99)100)42-53(88)60(78-49(4)85)69(107-76)63(93)56(45-82)105-75(73(97)98)41-52(87)59(77-48(3)84)68(106-75)61(91)54(89)43-80/h37,39,50-57,59-72,80-83,86-89,91-96H,5-36,38,40-47H2,1-4H3,(H,77,84)(H,78,85)(H,79,90)(H,97,98)(H,99,100)/p-2/b39-37+/t50-,51+,52?,53?,54+,55?,56+,57?,59+,60+,61+,62-,63+,64+,65?,66?,67+,68?,69?,70-,71+,72-,75+,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AK05 SBFBJTPSDBNJKB-YHFVUXESSA-L MNXM22773 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C118H209N5O56 0 2593.922 InChI=1S/C118H209N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-74(137)123-63(64(136)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)55-158-112-96(155)93(152)102(72(54-131)169-112)172-115-97(156)103(83(142)67(49-126)163-115)175-110-77(121-61(7)134)88(147)99(70(52-129)167-110)171-116-98(157)104(85(144)73(170-116)56-159-108-76(120-60(6)133)87(146)100(69(51-128)166-108)173-117-106(92(151)82(141)66(48-125)164-117)178-113-94(153)90(149)79(138)57(3)160-113)176-111-78(122-62(8)135)89(148)101(71(53-130)168-111)174-118-107(179-114-95(154)91(150)80(139)58(4)161-114)105(84(143)68(50-127)165-118)177-109-75(119-59(5)132)86(145)81(140)65(47-124)162-109/h43,45,57-58,63-73,75-118,124-131,136,138-157H,9-42,44,46-56H2,1-8H3,(H,119,132)(H,120,133)(H,121,134)(H,122,135)(H,123,137)/b45-43+/t57?,58?,63-,64+,65?,66?,67?,68?,69?,70?,71?,72?,73?,75?,76?,77?,78?,79+,80+,81-,82-,83-,84-,85-,86+,87+,88+,89+,90?,91?,92-,93+,94-,95-,96?,97?,98?,99+,100+,101+,102+,103-,104-,105-,106?,107?,108+,109-,110-,111-,112+,113+,114+,115-,116-,117-,118-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DX06 HYTKDPHUYJPSNK-YMDKPQBISA-N MNXM22774 GalNAcalpha1-3GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C95H168N5O41 -1 2036.3599 InChI=1S/C95H169N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(115)100-56(57(112)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-128-91-78(123)77(122)81(64(49-106)133-91)135-93-80(125)87(141-95(94(126)127)43-58(113)67(96-52(3)108)85(140-95)71(116)59(114)44-101)82(65(50-107)134-93)136-89-70(99-55(6)111)84(74(119)62(47-104)130-89)138-92-79(124)86(75(120)63(48-105)132-92)139-90-69(98-54(5)110)83(73(118)61(46-103)131-90)137-88-68(97-53(4)109)76(121)72(117)60(45-102)129-88/h39,41,56-65,67-93,101-107,112-114,116-125H,7-38,40,42-51H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,115)(H,126,127)/p-1/b41-39+/t56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,67+,68?,69?,70?,71+,72-,73-,74-,75-,76+,77+,78?,79?,80?,81+,82-,83+,84+,85?,86-,87+,88+,89-,90-,91+,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CP05 WJUVOLFDOYEQNB-OEWOMZTJSA-M MNXM22775 Malvidin 3-glucoside-5-(6''-malonylglucoside) C33H38O19 0 738.6434 InChI=1S/C33H38O19/c1-12(35)4-23(37)47-11-22-26(40)28(42)30(44)32(52-22)49-17-8-14(36)7-16-15(17)9-20(50-33-29(43)27(41)25(39)21(10-34)51-33)31(48-16)13-5-18(45-2)24(38)19(6-13)46-3/h5-9,21-22,25-30,32-34,39-44H,4,10-11H2,1-3H3,(H-,36,38)/t21?,22?,25-,26-,27?,28+,29?,30?,32-,33-/m1/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3OC(COC(=O)CC(C)=O)[C@@H](O)[C@H](O)C3O)c2cc1O[C@@H]1OC(CO)[C@@H](O)C(O)C1O lipidmaps:LMPK12010389 HZAKNKYJKHNQEI-MANFDWTISA-N MNXM22776 2E,4E,6Z,8Z-Decatetraenedioic acid C10H8O4 -2 192.1692 InChI=1S/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/p-2/b3-1-,4-2+,7-5-,8-6+ [O-]C(=O)\C=C\C=C\C=C/C=C\C([O-])=O lipidmaps:LMFA01170003 QHYKVJVPIJCRRT-AVWWOMFMSA-L MNXM22777 Delphinidin 3-O-rutinoside-7,3'-di-O-(6-O-p-coumaroyl-beta-D-glucopyranoside) C57H62O30 0 1227.0842 InChI=1S/C57H62O30/c1-22-40(64)45(69)49(73)54(80-22)79-21-37-44(68)48(72)52(76)57(87-37)84-34-18-29-30(60)16-28(81-55-50(74)46(70)42(66)35(85-55)19-77-38(62)12-6-23-2-8-26(58)9-3-23)17-32(29)82-53(34)25-14-31(61)41(65)33(15-25)83-56-51(75)47(71)43(67)36(86-56)20-78-39(63)13-7-24-4-10-27(59)11-5-24/h2-18,22,35-37,40,42-52,54-57,64,66-76H,19-21H2,1H3,(H4-,58,59,60,61,62,63,65)/t22?,35?,36?,37?,40-,42+,43+,44+,45?,46-,47-,48-,49-,50?,51?,52?,54+,55+,56+,57+/m0/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc4c([O-])cc(O[C@@H]5OC(COC(=O)\C=C\c6ccc(O)cc6)[C@@H](O)[C@H](O)C5O)cc4[o+]c3-c3cc(O)c(O)c(O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)C4O)c3)C(O)[C@@H](O)[C@@H]2O)[C@@H](O)C(O)[C@H]1O lipidmaps:LMPK12010339 LLCPVXQJTMFEPT-LHTUNJIXSA-N MNXM22779 Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C88H154N4O39 -2 1892.1689 InChI=1S/C88H156N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(106)92-52(53(102)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-120-82-73(114)71(112)75(60(46-97)123-82)125-84-74(115)80(76(61(47-98)124-84)126-81-65(91-51(5)101)77(68(109)58(44-95)121-81)127-83-72(113)70(111)67(108)57(43-94)122-83)131-88(86(118)119)41-55(104)64(90-50(4)100)79(130-88)69(110)59(45-96)128-87(85(116)117)40-54(103)63(89-49(3)99)78(129-87)66(107)56(105)42-93/h36,38,52-61,63-84,93-98,102-105,107-115H,6-35,37,39-48H2,1-5H3,(H,89,99)(H,90,100)(H,91,101)(H,92,106)(H,116,117)(H,118,119)/p-2/b38-36+/t52-,53+,54?,55?,56+,57?,58?,59+,60?,61?,63+,64+,65?,66+,67-,68-,69+,70-,71+,72?,73?,74?,75+,76-,77+,78?,79?,80+,81-,82+,83-,84-,87+,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AQ04 AUWZNXKYUYRHNS-DINNFTSESA-L MNXM22780 Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C76H137N3O33 0 1620.9013 InChI=1S/C76H137N3O33/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(88)79-44(45(87)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-101-73-65(99)62(96)69(50(39-84)107-73)111-76-66(100)70(112-72-54(78-43(4)86)59(93)68(49(38-83)106-72)110-75-64(98)61(95)56(90)47(36-81)104-75)57(91)51(108-76)41-102-71-53(77-42(3)85)58(92)67(48(37-82)105-71)109-74-63(97)60(94)55(89)46(35-80)103-74/h31,33,44-51,53-76,80-84,87,89-100H,5-30,32,34-41H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b33-31+/t44-,45+,46?,47?,48?,49?,50?,51?,53?,54?,55-,56-,57-,58+,59+,60-,61-,62+,63?,64?,65?,66?,67+,68+,69+,70-,71+,72-,73+,74-,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EJ02 DOVPOJRXMMFGEN-VDERQWSNSA-N MNXM22781 2E,13Z-octadecadien-1-ol C18H34O 0 266.462 InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,16-17,19H,2-4,7-15,18H2,1H3/b6-5-,17-16+ CCCC\C=C/CCCCCCCCC\C=C\CO lipidmaps:LMFA05000057 YCOMGIOWVNOOBC-RAPDCGKPSA-N MNXM22782 poriferast-5-en-3beta-yl beta-D-glucopyranoside C35H60O6 0 576.8473 InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22+,24+,25+,26-,27+,28+,29?,30-,31?,32?,33-,34+,35-/m1/s1 [H][C@@]12CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)O[C@@H]1OC(CO)[C@@H](O)C(O)C1O lipidmaps:LMST01040200 NPJICTMALKLTFW-RCWPUGKXSA-N MNXM22783 GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C62H113N3O23 0 1268.5669 InChI=1S/C62H113N3O23/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(72)40(65-46(73)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-81-61-54(79)53(78)56(44(35-68)84-61)86-62-55(80)58(88-60-48(64-39(4)71)52(77)50(75)43(34-67)83-60)57(45(36-69)85-62)87-59-47(63-38(3)70)51(76)49(74)42(33-66)82-59/h29,31,40-45,47-62,66-69,72,74-80H,5-28,30,32-37H2,1-4H3,(H,63,70)(H,64,71)(H,65,73)/b31-29+/t40-,41+,42?,43?,44?,45?,47?,48?,49-,50+,51+,52+,53+,54?,55?,56+,57-,58+,59-,60-,61+,62-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AN01 GMMAFFBCFIVLGG-SAYJDOKTSA-N MNXM22784 7Z,11E-Hexadecadienal C16H28O 0 236.3929 InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,9-10,16H,2-4,7-8,11-15H2,1H3/b6-5+,10-9- [H]C(=O)CCCCC\C=C/CC\C=C\CCCC lipidmaps:LMFA06000220 PNIJIQLUXSITRW-QMRMAQATSA-N MNXM22785 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6(NeuAcbeta2-3Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-6(NeuAcbeta2-3Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-6(NeuAcbeta2-3Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C196H326N12O115 -4 4690.6992 InChI=1S/C196H330N12O115/c1-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-112(246)208-86(87(237)48-46-44-42-40-38-36-27-25-23-21-19-17-15-2)71-284-180-144(267)143(266)160(108(70-225)300-180)311-181-145(268)165(128(251)96(58-213)288-181)312-176-120(204-82(10)233)139(262)156(104(66-221)296-176)306-184-148(271)168(315-179-123(207-85(13)236)142(265)159(107(69-224)299-179)310-188-152(275)172(132(255)100(62-217)292-188)323-196(192(282)283)53-91(241)116(200-78(6)229)164(319-196)127(250)95(245)57-212)135(258)111(303-184)74-286-174-118(202-80(8)231)137(260)154(102(64-219)294-174)304-182-146(269)166(313-177-121(205-83(11)234)140(263)157(105(67-222)297-177)308-186-150(273)170(130(253)98(60-215)290-186)321-194(190(278)279)51-89(239)114(198-76(4)227)162(317-194)125(248)93(243)55-210)133(256)109(301-182)72-285-173-117(201-79(7)230)136(259)153(101(63-218)293-173)305-183-147(270)167(314-178-122(206-84(12)235)141(264)158(106(68-223)298-178)309-187-151(274)171(131(254)99(61-216)291-187)322-195(191(280)281)52-90(240)115(199-77(5)228)163(318-195)126(249)94(244)56-211)134(257)110(302-183)73-287-175-119(203-81(9)232)138(261)155(103(65-220)295-175)307-185-149(272)169(129(252)97(59-214)289-185)320-193(189(276)277)50-88(238)113(197-75(3)226)161(316-193)124(247)92(242)54-209/h28-29,46,48,86-111,113-188,209-225,237-245,247-275H,14-27,30-45,47,49-74H2,1-13H3,(H,197,226)(H,198,227)(H,199,228)(H,200,229)(H,201,230)(H,202,231)(H,203,232)(H,204,233)(H,205,234)(H,206,235)(H,207,236)(H,208,246)(H,276,277)(H,278,279)(H,280,281)(H,282,283)/p-4/b29-28-,48-46+/t86-,87+,88?,89?,90?,91?,92+,93+,94+,95+,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,113+,114+,115+,116+,117?,118?,119?,120?,121?,122?,123?,124+,125+,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136+,137+,138+,139+,140+,141+,142+,143+,144?,145?,146?,147?,148?,149?,150?,151?,152?,153+,154+,155+,156+,157+,158+,159+,160+,161?,162?,163?,164?,165-,166-,167-,168-,169-,170-,171-,172-,173+,174+,175+,176-,177-,178-,179-,180+,181-,182-,183-,184-,185-,186-,187-,188-,193-,194-,195-,196-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO[C@@H]9OC(CO)[C@@H](O[C@@H]%10OC(CO)[C@H](O)[C@H](O[C@@]%11(CC(O)[C@@H](NC(C)=O)C(O%11)[C@H](O)[C@H](O)CO)C([O-])=O)C%10O)[C@H](O)C9NC(C)=O)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@@H](O[C@@H]%10OC(CO)[C@H](O)[C@H](O[C@@]%11(CC(O)[C@@H](NC(C)=O)C(O%11)[C@H](O)[C@H](O)CO)C([O-])=O)C%10O)[C@H](O)C9NC(C)=O)C8O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GD07 PPLUIGCZJRBXDU-CGPTVLBYSA-J MNXM22786 Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C88H157N3O37 0 1849.1861 InChI=1S/C88H157N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)70(109)77(58(46-96)122-84)124-87-74(113)81(66(105)55(43-93)118-87)128-83-62(90-51(5)99)79(126-85-71(110)68(107)63(102)49(3)116-85)78(59(47-97)121-83)125-88-75(114)80(65(104)56(44-94)119-88)127-82-61(89-50(4)98)67(106)76(57(45-95)120-82)123-86-72(111)69(108)64(103)54(42-92)117-86/h20-21,38,40,49,52-59,61-88,92-97,100,102-114H,6-19,22-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b21-20-,40-38+/t49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67+,68?,69-,70+,71-,72?,73?,74?,75?,76+,77+,78+,79+,80-,81-,82-,83-,84+,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AV07 GRLZLEMRGFMPGP-OEJAHYHASA-N MNXM22788 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C96H171N3O41 0 2023.3804 InChI=1S/C96H171N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-64(109)99-56(57(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-125-91-79(122)76(119)83(62(49-104)133-91)134-94-80(123)87(71(114)59(46-101)128-94)139-90-66(98-55(6)107)85(84(63(50-105)132-90)136-92-77(120)73(116)67(110)52(3)126-92)137-95-81(124)86(70(113)60(47-102)129-95)138-89-65(97-54(5)106)72(115)82(61(48-103)131-89)135-96-88(75(118)69(112)58(45-100)130-96)140-93-78(121)74(117)68(111)53(4)127-93/h21-22,41,43,52-53,56-63,65-96,100-105,108,110-124H,7-20,23-40,42,44-51H2,1-6H3,(H,97,106)(H,98,107)(H,99,109)/b22-21-,43-41+/t52?,53?,56-,57+,58?,59?,60?,61?,62?,63?,65?,66?,67+,68+,69-,70-,71-,72+,73?,74?,75-,76+,77-,78-,79?,80?,81?,82+,83+,84+,85+,86-,87-,88?,89-,90-,91+,92+,93+,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AT08 CVDWGLNJKIIOFS-CTMWXGFRSA-N MNXM22789 3,6,8-dodecatrien-1-ol C12H20O 0 180.2866 InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h4-7,9-10,13H,2-3,8,11-12H2,1H3/b5-4+,7-6+,10-9+ CCC\C=C\C=C\C\C=C\CCO lipidmaps:LMFA05000058 KWVQYNPBWXUHHT-ZYXMWXIMSA-N MNXM22790 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C94H167N3O41 0 1995.3273 InChI=1S/C94H167N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(107)97-54(55(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-123-89-77(120)73(116)80(59(46-101)131-89)132-93-78(121)85(68(111)57(44-99)127-93)137-88-64(96-53(6)105)84(82(61(48-103)130-88)134-91-75(118)71(114)66(109)51(4)125-91)136-94-79(122)86(69(112)58(45-100)128-94)138-87-63(95-52(5)104)83(135-92-76(119)72(115)67(110)56(43-98)126-92)81(60(47-102)129-87)133-90-74(117)70(113)65(108)50(3)124-90/h21-22,39,41,50-51,54-61,63-94,98-103,106,108-122H,7-20,23-38,40,42-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b22-21-,41-39+/t50?,51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66+,67-,68-,69-,70?,71?,72-,73+,74-,75-,76?,77?,78?,79?,80+,81+,82+,83+,84+,85-,86-,87-,88-,89+,90+,91+,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BT07 RBXQGLWIQSKTFZ-YJHGJKTASA-N MNXM22791 NeuGcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C92H162N4O41 -2 1980.274 InChI=1S/C92H164N4O41/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(111)94-54(55(106)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)52-126-86-75(119)74(118)78(62(48-101)129-86)131-88-77(121)84(137-92(90(124)125)43-57(108)68(96-66(113)51-104)82(135-92)71(115)59(110)45-98)79(63(49-102)130-88)132-85-69(93-53(3)105)80(72(116)60(46-99)127-85)133-87-76(120)83(73(117)61(47-100)128-87)136-91(89(122)123)42-56(107)67(95-65(112)50-103)81(134-91)70(114)58(109)44-97/h38,40,54-63,67-88,97-104,106-110,114-121H,4-37,39,41-52H2,1-3H3,(H,93,105)(H,94,111)(H,95,112)(H,96,113)(H,122,123)(H,124,125)/p-2/b40-38+/t54-,55+,56?,57?,58+,59+,60?,61?,62?,63?,67+,68+,69?,70+,71+,72-,73-,74+,75?,76?,77?,78+,79-,80+,81?,82?,83-,84+,85-,86+,87-,88-,91-,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CQ06 XDRXEDJTHLVZKF-MSZDLIMWSA-L MNXM22792 GalNAcbeta1-3(GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C78H143N3O28 0 1570.9733 InChI=1S/C78H143N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100-76-67(97)65(95)70(55(45-84)103-76)106-77-68(98)66(96)71(56(46-85)104-77)107-78-69(99)73(109-75-60(80-50(4)88)64(94)62(92)54(44-83)102-75)72(57(47-86)105-78)108-74-59(79-49(3)87)63(93)61(91)53(43-82)101-74/h39,41,51-57,59-78,82-86,89,91-99H,5-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b41-39+/t51-,52+,53?,54?,55?,56?,57?,59?,60?,61-,62-,63+,64+,65+,66+,67?,68?,69?,70+,71-,72-,73+,74-,75-,76+,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BC06 POZDKYRDMYOCHE-SQEPYKLLSA-N MNXM22793 Galalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C124H217N5O63 0 2786.0455 InChI=1S/C124H217N5O63/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-76(146)129-62(63(145)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)56-169-117-97(163)94(160)107(74(55-140)181-117)187-123-99(165)109(84(150)67(48-133)176-123)189-115-79(127-60(5)143)91(157)106(73(54-139)179-115)186-124-102(168)112(87(153)75(182-124)57-170-113-77(125-58(3)141)88(154)103(70(51-136)177-113)183-121-100(166)110(85(151)68(49-134)174-121)191-118-95(161)92(158)81(147)64(45-130)171-118)190-116-80(128-61(6)144)90(156)104(72(53-138)180-116)184-120-98(164)108(83(149)66(47-132)173-120)188-114-78(126-59(4)142)89(155)105(71(52-137)178-114)185-122-101(167)111(86(152)69(50-135)175-122)192-119-96(162)93(159)82(148)65(46-131)172-119/h21-22,41,43,62-75,77-124,130-140,145,147-168H,7-20,23-40,42,44-57H2,1-6H3,(H,125,141)(H,126,142)(H,127,143)(H,128,144)(H,129,146)/b22-21-,43-41+/t62-,63+,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,77?,78?,79?,80?,81-,82-,83-,84-,85-,86-,87-,88+,89+,90+,91+,92-,93-,94+,95?,96?,97?,98?,99?,100?,101?,102?,103+,104+,105+,106+,107+,108-,109-,110-,111-,112-,113+,114-,115-,116-,117+,118-,119+,120-,121-,122-,123-,124-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BR08 HROWPMXMBYXZHR-PTQYYXJLSA-N MNXM22794 Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C90H156N4O39 -2 1918.2061 InChI=1S/C90H158N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(108)94-54(55(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-122-84-75(116)73(114)77(62(48-99)125-84)127-86-76(117)82(78(63(49-100)126-86)128-83-67(93-53(5)103)79(70(111)60(46-97)123-83)129-85-74(115)72(113)69(110)59(45-96)124-85)133-90(88(120)121)43-57(106)66(92-52(4)102)81(132-90)71(112)61(47-98)130-89(87(118)119)42-56(105)65(91-51(3)101)80(131-89)68(109)58(107)44-95/h20-21,38,40,54-63,65-86,95-100,104-107,109-117H,6-19,22-37,39,41-50H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,108)(H,118,119)(H,120,121)/p-2/b21-20-,40-38+/t54-,55+,56?,57?,58+,59?,60?,61+,62?,63?,65+,66+,67?,68+,69-,70-,71+,72-,73+,74?,75?,76?,77+,78-,79+,80?,81?,82+,83-,84+,85-,86-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AQ07 LGEJYHPETBHIGA-CVMFSYDSSA-L MNXM22795 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C86H150N4O39 -2 1864.1157 InChI=1S/C86H152N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(104)90-50(51(100)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)46-118-80-70(111)68(109)74(58(44-95)121-80)124-81-71(112)69(110)73(59(45-96)122-81)123-79-63(89-49(5)99)75(65(106)55(41-92)119-79)125-82-72(113)78(66(107)56(42-93)120-82)129-86(84(116)117)39-53(102)62(88-48(4)98)77(128-86)67(108)57(43-94)126-85(83(114)115)38-52(101)61(87-47(3)97)76(127-85)64(105)54(103)40-91/h34,36,50-59,61-82,91-96,100-103,105-113H,6-33,35,37-46H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,104)(H,114,115)(H,116,117)/p-2/b36-34+/t50-,51+,52?,53?,54+,55?,56?,57+,58?,59?,61+,62+,63?,64+,65-,66-,67+,68+,69+,70?,71?,72?,73-,74+,75+,76?,77?,78-,79-,80+,81-,82-,85+,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BN03 IJLCGNBLDFEWBP-WZIDFFRCSA-L MNXM22796 7-Hydroxy-5,8-dimethoxyflavone 7-glucuronide C23H21O11 -1 473.4068 InChI=1S/C23H22O11/c1-30-13-9-14(33-23-18(27)16(25)17(26)21(34-23)22(28)29)19(31-2)20-15(13)11(24)8-12(32-20)10-6-4-3-5-7-10/h3-9,16-18,21,23,25-27H,1-2H3,(H,28,29)/p-1/t16-,17-,18?,21?,23+/m0/s1 COc1cc(O[C@@H]2OC([C@@H](O)[C@H](O)C2O)C([O-])=O)c(OC)c2oc(cc(=O)c12)-c1ccccc1 lipidmaps:LMPK12111326 LMTRDSHAEJKTPM-XWUNBYSCSA-M MNXM22797 5beta-Cholane-3alpha,12alpha,24-triol C24H42O3 0 378.5885 InChI=1S/C24H42O3/c1-15(5-4-12-25)19-8-9-20-18-7-6-16-13-17(26)10-11-23(16,2)21(18)14-22(27)24(19,20)3/h15-22,25-27H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1 [H][C@@](C)(CCCO)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010314 RPHJWYNFTCSHCD-GOZZBPKESA-N MNXM22798 5S-hydroxy-hexadecanoic acid C16H31O3 -1 271.4161 InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1/t15-/m0/s1 CCCCCCCCCCC[C@H](O)CCCC([O-])=O lipidmaps:LMFA01050265 GIEJMPHHFWMLHG-HNNXBMFYSA-M MNXM22799 3-O-(Rhaa1-3Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol C57H94O27 0 1211.3401 InChI=1S/C57H94O27/c1-7-27-31(84-56(5)13-10-22(2)20-74-56)15-29-26-9-8-24-14-25(11-12-55(24,4)28(26)16-35(62)57(27,29)6)76-52-44(71)41(68)46(34(19-60)79-52)80-54-49(48(39(66)33(18-59)78-54)82-50-42(69)37(64)30(61)21-73-50)83-53-45(72)47(38(65)32(17-58)77-53)81-51-43(70)40(67)36(63)23(3)75-51/h22-34,36-54,58-61,63-72H,7-21H2,1-6H3/t22-,23?,24+,25+,26-,27+,28+,29+,30-,31+,32?,33?,34?,36+,37+,38-,39-,40?,41-,42?,43+,44?,45?,46+,47+,48+,49?,50+,51+,52-,53+,54+,55+,56+,57-/m1/s1 [H][C@@]12C[C@H](O[C@@]3(C)CC[C@@H](C)CO3)[C@H](CC)[C@@]1(C)C(=O)C[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)O[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)C3O)C2O[C@@H]2OC(CO)[C@@H](O)[C@H](O[C@@H]3OC(C)[C@H](O)C(O)[C@@H]3O)C2O)[C@H](O)C1O lipidmaps:LMST01080083 RQRBQXDBTQLCDE-YSIWUFDMSA-N MNXM22800 Galbeta1-4GlcNAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505CF00 MNXM22801 1-(O-alpha-D-glucopyranosyl)-(1,3R,27R)-octaconsanetriol C34H68O8 0 604.8989 InChI=1S/C34H68O8/c1-28(36)23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-29(37)25-26-41-34-33(40)32(39)31(38)30(27-35)42-34/h28-40H,2-27H2,1H3/t28-,29+,30?,31+,32?,33-,34-/m0/s1 C[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O lipidmaps:LMFA13010009 NFLSAIRBIHMTCP-MTRSGOFZSA-N MNXM22802 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C87H153N4O36 -1 1831.1515 InChI=1S/C87H154N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(102)91-53(54(99)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-116-83-75(112)73(110)78(59(46-95)121-83)125-85-76(113)80(69(106)60(122-85)48-117-81-64(89-51(4)97)70(107)67(104)57(44-93)119-81)126-82-65(90-52(5)98)71(108)77(58(45-94)120-82)124-84-74(111)72(109)68(105)61(123-84)49-118-87(86(114)115)42-55(100)63(88-50(3)96)79(127-87)66(103)56(101)43-92/h20-21,38,40,53-61,63-85,92-95,99-101,103-113H,6-19,22-37,39,41-49H2,1-5H3,(H,88,96)(H,89,97)(H,90,98)(H,91,102)(H,114,115)/p-1/b21-20-,40-38+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65?,66+,67+,68-,69-,70+,71+,72-,73+,74?,75?,76?,77+,78+,79?,80-,81+,82-,83+,84-,85-,87+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FD07 ZQACZPIVJZDJOZ-HXVLELBYSA-M MNXM22803 14-Methyl-cholest-8-en-3beta-ol C28H48O 0 400.6801 InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h19-23,29H,7-18H2,1-6H3/t20?,21?,22-,23+,26-,27+,28-/m0/s1 CC(C)CCCC(C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1CC3 lipidmaps:LMST01010136 CYEADWAQMXQSDD-KBZHUVSESA-N MNXM22804 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C117H194N7O63 -5 2706.8041 InChI=1S/C117H199N7O63/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-76(148)124-60(61(140)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)53-170-105-91(157)90(156)94(74(51-132)173-105)175-107-93(159)103(187-117(112(168)169)43-66(145)81(122-58(7)138)101(185-117)89(155)73(50-131)180-115(110(164)165)41-64(143)79(120-56(5)136)99(183-115)87(153)71(48-129)178-113(108(160)161)39-62(141)77(118-54(3)134)97(181-113)83(149)67(146)44-125)95(75(52-133)174-107)176-104-82(123-59(8)139)96(85(151)69(46-127)171-104)177-106-92(158)102(86(152)70(47-128)172-106)186-116(111(166)167)42-65(144)80(121-57(6)137)100(184-116)88(154)72(49-130)179-114(109(162)163)40-63(142)78(119-55(4)135)98(182-114)84(150)68(147)45-126/h35,37,60-75,77-107,125-133,140-147,149-159H,9-34,36,38-53H2,1-8H3,(H,118,134)(H,119,135)(H,120,136)(H,121,137)(H,122,138)(H,123,139)(H,124,148)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)/p-5/b37-35+/t60-,61+,62?,63?,64?,65?,66?,67+,68+,69?,70?,71+,72+,73+,74?,75?,77+,78+,79+,80+,81+,82?,83+,84+,85-,86-,87+,88+,89+,90+,91?,92?,93?,94+,95-,96+,97?,98?,99?,100?,101?,102-,103+,104-,105+,106-,107-,113+,114+,115+,116-,117-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AX02 JPYZEAZLFPHOKH-YQYPUWJJSA-I MNXM22805 Fucalpha1-3GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601BT00 MNXM22806 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C90H160N4O38 0 1906.2374 InChI=1S/C90H160N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(105)94-53(54(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-119-87-76(116)74(114)80(60(47-100)126-87)129-90-78(118)83(70(110)61(127-90)49-120-84-64(92-51(4)102)72(112)79(59(46-99)125-84)128-88-75(115)73(113)67(107)56(43-96)123-88)132-89-77(117)82(69(109)58(45-98)124-89)131-86-65(93-52(5)103)81(68(108)57(44-97)122-86)130-85-63(91-50(3)101)71(111)66(106)55(42-95)121-85/h20-21,38,40,53-61,63-90,95-100,104,106-118H,6-19,22-37,39,41-49H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,105)/b21-20-,40-38+/t53-,54+,55?,56?,57?,58?,59?,60?,61?,63?,64?,65?,66-,67-,68-,69-,70-,71+,72+,73-,74+,75?,76?,77?,78?,79+,80+,81+,82-,83-,84+,85+,86-,87+,88-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AI07 ZHZZYPIGNZAJNC-ZGTBVJMQSA-N MNXM22807 GalNAcbeta1-3Galalpha1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C84H151N3O33 0 1731.098 InChI=1S/C84H151N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(97)87-52(53(96)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-109-81-70(105)68(103)75(58(47-92)114-81)117-82-71(106)69(104)74(59(48-93)115-82)116-80-62(86-51(4)95)76(64(99)55(44-89)111-80)118-83-73(108)78(66(101)57(46-91)112-83)120-84-72(107)77(65(100)56(45-90)113-84)119-79-61(85-50(3)94)67(102)63(98)54(43-88)110-79/h19-20,39,41,52-59,61-84,88-93,96,98-108H,5-18,21-38,40,42-49H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/b20-19-,41-39+/t52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63-,64-,65-,66-,67+,68+,69+,70?,71?,72?,73?,74-,75+,76+,77-,78-,79-,80-,81+,82-,83-,84+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AM08 CRAPLQOHNSGVPT-OIGGDKRQSA-N MNXM22808 5-Hydroxy-7-methoxy-3',4'-methylenedioxyflavone C17H12O6 0 312.2736 InChI=1S/C17H12O6/c1-20-10-5-11(18)17-12(19)7-14(23-16(17)6-10)9-2-3-13-15(4-9)22-8-21-13/h2-7,18H,8H2,1H3 COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc2OCOc2c1 lipidmaps:LMPK12111046 IOIKXLOQSXQCSI-UHFFFAOYSA-N MNXM22810 N-(16,16-dimethy-5Z,8Z,11Z,14Z-docosatetraenoyl)-ethanolamine C26H45NO2 0 403.641 InChI=1S/C26H45NO2/c1-4-5-6-18-21-26(2,3)22-19-16-14-12-10-8-7-9-11-13-15-17-20-25(29)27-23-24-28/h7-8,11-14,19,22,28H,4-6,9-10,15-18,20-21,23-24H2,1-3H3,(H,27,29)/b8-7-,13-11-,14-12-,22-19- CCCCCCC(C)(C)\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO lipidmaps:LMFA08040018 OSHWPCDXHKYMLM-FARPMTRTSA-N MNXM22811 5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone C22H24O6 0 384.4224 InChI=1S/C22H24O6/c1-12(2)5-6-13-7-14(8-20(26-3)22(13)27-4)18-11-17(25)21-16(24)9-15(23)10-19(21)28-18/h5,7-10,18,23-24H,6,11H2,1-4H3 COc1cc(cc(CC=C(C)C)c1OC)C1CC(=O)c2c(O)cc(O)cc2O1 lipidmaps:LMPK12140453 LMJYCCOYYJEVOW-UHFFFAOYSA-N MNXM22812 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C110H193N5O52 0 2417.7117 InChI=1S/C110H193N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(129)115-59(60(128)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-148-105-89(144)87(142)93(68(51-123)158-105)160-107-90(145)98(82(137)66(49-121)155-107)165-103-74(114-58(7)127)96(80(135)65(48-120)153-103)162-109-92(147)99(166-104-73(113-57(6)126)95(79(134)64(47-119)154-104)161-108-91(146)97(81(136)67(50-122)156-108)164-102-71(111-55(4)124)84(139)76(131)61(44-116)152-102)83(138)69(159-109)53-149-101-72(112-56(5)125)94(78(133)63(46-118)151-101)163-110-100(86(141)77(132)62(45-117)157-110)167-106-88(143)85(140)75(130)54(3)150-106/h22-23,40,42,54,59-69,71-110,116-123,128,130-147H,8-21,24-39,41,43-53H2,1-7H3,(H,111,124)(H,112,125)(H,113,126)(H,114,127)(H,115,129)/b23-22-,42-40+/t54?,59-,60+,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75+,76-,77-,78+,79+,80+,81-,82-,83-,84+,85?,86-,87+,88-,89?,90?,91?,92?,93+,94+,95+,96+,97-,98-,99-,100?,101+,102+,103-,104-,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BJ07 DAUVTHFOSGZIIL-OTZCQJEPSA-N MNXM22813 Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7-O-[6-O-(trans-p-coumaryl)-beta-D-glucopyranoside]-3'-O-[6-O-(trans-4-O-(6-O-(trans-4-O-(beta-D-glucopyranosyl)-p-coumaryl)-beta-D-glucopyranoside] C75H79O40 -1 1620.4063 InChI=1S/C75H80O40/c76-26-45-55(86)60(91)65(96)71(111-45)105-36-13-3-32(4-14-36)8-19-52(83)101-27-46-56(87)61(92)66(97)72(112-46)106-37-15-5-33(6-16-37)9-20-53(84)103-29-48-58(89)63(94)68(99)74(114-48)109-43-21-34(10-17-40(43)78)70-44(110-75-69(100)64(95)59(90)49(115-75)30-104-54(85)25-50(80)81)24-39-41(79)22-38(23-42(39)108-70)107-73-67(98)62(93)57(88)47(113-73)28-102-51(82)18-7-31-1-11-35(77)12-2-31/h1-24,45-49,55-69,71-76,86-100H,25-30H2,(H3-,77,78,79,80,81,82)/p-1/b19-8+,20-9+/t45?,46-,47?,48-,49-,55-,56-,57-,58-,59-,60+,61?,62+,63?,64?,65?,66?,67?,68?,69?,71-,72-,73-,74-,75-/m1/s1 OCC1O[C@@H](Oc2ccc(\C=C\C(=O)OC[C@H]3O[C@@H](Oc4ccc(\C=C\C(=O)OC[C@H]5O[C@@H](Oc6cc(ccc6O)-c6[o+]c7cc(O[C@@H]8OC(COC(=O)\C=C\c9ccc(O)cc9)[C@@H](O)[C@H](O)C8O)cc([O-])c7cc6O[C@@H]6O[C@H](COC(=O)CC([O-])=O)[C@@H](O)C(O)C6O)C(O)C(O)[C@@H]5O)cc4)C(O)C(O)[C@@H]3O)cc2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010203 DIBOOPKUGMVTHI-YYLMVHBSSA-M MNXM22814 3-methyl-heneicosanoic acid C22H43O2 -1 339.5762 InChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)/p-1 CCCCCCCCCCCCCCCCCCC(C)CC([O-])=O lipidmaps:LMFA01020228 XWZDKRSAHZJFFY-UHFFFAOYSA-M MNXM22815 Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C110H194N4O56 0 2468.7106 InChI=1S/C110H194N4O56/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-66(127)114-55(56(126)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)48-149-103-88(146)84(142)94(64(47-122)160-103)163-107-89(147)95(74(132)59(42-117)154-107)166-101-68(112-53(6)124)78(136)91(62(45-120)158-101)162-108-90(148)96(76(134)65(161-108)49-150-100-67(111-52(5)123)77(135)92(61(44-119)157-100)164-109-98(83(141)73(131)58(41-116)155-109)169-104-85(143)80(138)70(128)50(3)151-104)167-102-69(113-54(7)125)79(137)93(63(46-121)159-102)165-110-99(170-105-86(144)81(139)71(129)51(4)152-105)97(75(133)60(43-118)156-110)168-106-87(145)82(140)72(130)57(40-115)153-106/h36,38,50-51,55-65,67-110,115-122,126,128-148H,8-35,37,39-49H2,1-7H3,(H,111,123)(H,112,124)(H,113,125)(H,114,127)/b38-36+/t50?,51?,55-,56+,57?,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70+,71+,72-,73-,74-,75-,76-,77+,78+,79+,80?,81?,82-,83-,84+,85-,86-,87?,88?,89?,90?,91+,92+,93+,94+,95-,96-,97-,98?,99?,100+,101-,102-,103+,104+,105+,106-,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EB03 BJSBYFLRNMLKMK-WSZULDAWSA-N MNXM22816 Malvidin 3-glucoside-5-(6-acetylglucoside) C30H33O19 -1 697.5722 InChI=1S/C30H34O19/c1-42-15-3-10(4-16(43-2)20(15)33)27-17(47-29-25(38)23(36)21(34)18(8-31)48-29)7-12-13(45-27)5-11(32)6-14(12)46-28-26(39)24(37)22(35)19(49-28)9-44-30(40)41/h3-7,18-19,21-26,28-29,31,34-39H,8-9H2,1-2H3,(H2-,32,33,40,41)/p-1/t18?,19?,21-,22-,23+,24+,25?,26?,28-,29-/m1/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3OC(COC([O-])=O)[C@@H](O)[C@H](O)C3O)c2cc1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O lipidmaps:LMPK12010410 JGLPYOOPDJNLDC-FKYVCPNVSA-M MNXM22817 2,2'-Dihydroxy-3,4,5,6'-tetramethoxy-3',4'-methylenedioxychalcone C20H20O9 0 404.3674 InChI=1S/C20H20O9/c1-24-12-8-14-18(29-9-28-14)17(23)15(12)11(21)6-5-10-7-13(25-2)19(26-3)20(27-4)16(10)22/h5-8,22-23H,9H2,1-4H3/b6-5+ COc1cc2OCOc2c(O)c1C(=O)\C=C\c1cc(OC)c(OC)c(OC)c1O lipidmaps:LMPK12120353 ILKANIJAWAXWLU-AATRIKPKSA-N MNXM22818 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C89H157N4O40 -1 1923.2022 InChI=1S/C89H158N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-60(105)93-51(52(102)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)45-120-84-73(115)71(113)76(57(43-97)126-84)128-86-74(116)80(68(110)59(127-86)46-121-82-62(91-49(5)100)69(111)66(108)55(41-95)123-82)131-83-63(92-50(6)101)79(77(58(44-98)125-83)129-85-72(114)70(112)64(106)47(3)122-85)130-87-75(117)81(67(109)56(42-96)124-87)133-89(88(118)119)39-53(103)61(90-48(4)99)78(132-89)65(107)54(104)40-94/h35,37,47,51-59,61-87,94-98,102-104,106-117H,7-34,36,38-46H2,1-6H3,(H,90,99)(H,91,100)(H,92,101)(H,93,105)(H,118,119)/p-1/b37-35+/t47?,51-,52+,53?,54+,55?,56?,57?,58?,59?,61+,62?,63?,64+,65+,66+,67-,68-,69+,70?,71+,72-,73?,74?,75?,76+,77+,78?,79+,80-,81-,82+,83-,84+,85+,86-,87-,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DM03 IBOHXRZIUDQACZ-ZLCXSPEUSA-M MNXM22819 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-dimethyl-4H-1-benzopyran-4-one C18H15O7 -1 343.308 InChI=1S/C18H16O7/c1-7-13(21)8(2)16-12(14(7)22)15(23)18(24-3)17(25-16)9-4-5-10(19)11(20)6-9/h4-6,19-22H,1-3H3/p-1 COc1c(oc2c(C)c([O-])c(C)c(O)c2c1=O)-c1ccc(O)c(O)c1 lipidmaps:LMPK12112724 WRASMIGJWWJAAJ-UHFFFAOYSA-M MNXM22820 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C87H153N4O41 -1 1911.1485 InChI=1S/C87H154N4O41/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(105)91-48(49(102)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-119-82-69(113)68(112)75(57(43-98)125-82)128-84-71(115)78(64(108)53(39-94)121-84)130-80-60(89-46(4)100)66(110)73(55(41-96)123-80)126-83-70(114)77(63(107)52(38-93)120-83)129-81-61(90-47(5)101)67(111)74(56(42-97)124-81)127-85-72(116)79(65(109)54(40-95)122-85)132-87(86(117)118)36-50(103)59(88-45(3)99)76(131-87)62(106)51(104)37-92/h32,34,48-57,59-85,92-98,102-104,106-116H,6-31,33,35-44H2,1-5H3,(H,88,99)(H,89,100)(H,90,101)(H,91,105)(H,117,118)/p-1/b34-32+/t48-,49+,50?,51+,52?,53?,54?,55?,56?,57?,59+,60?,61?,62+,63-,64-,65-,66+,67+,68+,69?,70?,71?,72?,73+,74+,75+,76?,77-,78-,79-,80-,81+,82+,83-,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FN02 NFIWSWBRQWOQAS-HHRVRLSOSA-M MNXM22821 Cyanidin 3-(2''-galloylglucoside) C28H23O15 -1 599.4738 InChI=1S/C28H24O15/c29-9-21-23(37)24(38)26(43-27(39)11-4-17(34)22(36)18(35)5-11)28(42-21)41-20-8-13-15(32)6-12(30)7-19(13)40-25(20)10-1-2-14(31)16(33)3-10/h1-8,21,23-24,26,28-29,37-38H,9H2,(H6-,30,31,32,33,34,35,36,39)/p-1/t21?,23-,24?,26-,28-/m1/s1 OCC1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C(O)[C@@H]1O lipidmaps:LMPK12010137 WUJWGTHCPFBYPP-HAISZAGDSA-M MNXM22822 Galbeta1-3GalNAcbeta1-4Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C74H136N2O28 0 1501.8682 InChI=1S/C74H136N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-63(92)59(88)67(51(42-79)98-71)102-74-65(94)61(90)68(53(44-81)100-74)103-73-64(93)60(89)66(52(43-80)99-73)101-70-55(75-46(3)82)69(57(86)50(41-78)96-70)104-72-62(91)58(87)56(85)49(40-77)97-72/h36,38,47-53,55-74,77-81,83,85-94H,4-35,37,39-45H2,1-3H3,(H,75,82)(H,76,84)/b38-36+/t47-,48+,49?,50?,51?,52?,53?,55?,56-,57-,58-,59+,60+,61+,62?,63?,64?,65?,66-,67+,68-,69+,70-,71+,72-,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BK05 DPUNJWXSJIZFRD-LSEFKWEUSA-N MNXM22823 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C96H168N4O44 -2 2082.3626 InChI=1S/C96H170N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-66(115)100-55(56(111)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)51-131-89-77(123)75(121)81(64(49-106)135-89)137-90-78(124)76(122)82(65(50-107)136-90)138-91-79(125)86(72(118)61(46-103)133-91)140-88-69(99-54(5)110)83(71(117)60(45-102)132-88)139-92-80(126)87(73(119)62(47-104)134-92)144-96(94(129)130)43-58(113)68(98-53(4)109)85(143-96)74(120)63(48-105)141-95(93(127)128)42-57(112)67(97-52(3)108)84(142-95)70(116)59(114)44-101/h38,40,55-65,67-92,101-107,111-114,116-126H,6-37,39,41-51H2,1-5H3,(H,97,108)(H,98,109)(H,99,110)(H,100,115)(H,127,128)(H,129,130)/p-2/b40-38+/t55-,56+,57?,58?,59+,60?,61?,62?,63+,64?,65?,67+,68+,69?,70+,71-,72-,73-,74+,75+,76+,77?,78?,79?,80?,81+,82-,83+,84?,85?,86-,87-,88-,89+,90-,91-,92-,95+,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@@H](CO)O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AE05 KGVFPTNFRXCVAM-FNNZNTTESA-L MNXM22824 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3(Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0504AY00 MNXM22825 Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C66H120N2O28 0 1389.6556 InChI=1S/C66H120N2O28/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(75)39(68-46(76)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)37-87-63-55(84)53(82)58(45(36-73)92-63)93-65-57(86)61(51(80)44(35-72)90-65)96-66-56(85)60(50(79)43(34-71)91-66)95-62-47(67-38(3)74)59(49(78)42(33-70)88-62)94-64-54(83)52(81)48(77)41(32-69)89-64/h28,30,39-45,47-66,69-73,75,77-86H,4-27,29,31-37H2,1-3H3,(H,67,74)(H,68,76)/b30-28+/t39-,40+,41?,42?,43?,44?,45?,47?,48-,49-,50-,51-,52-,53+,54?,55?,56?,57?,58+,59+,60-,61-,62-,63+,64-,65-,66+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DB01 ALEIGVSVZINZOK-YQJDOPAYSA-N MNXM22826 3-O-(Rhaa1-4Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-3beta,26-dihydroxy-20,22-seco-25(R)-furost-5-en-20,22-dione C57H92O27 0 1209.3242 InChI=1S/C57H92O27/c1-21(20-74-51-43(69)41(67)38(64)32(18-58)80-51)8-11-34(61)79-31-17-30-28-10-9-26-16-27(12-14-56(26,6)29(28)13-15-57(30,7)35(31)22(2)60)78-55-50(84-53-45(71)40(66)37(63)24(4)76-53)47(73)49(33(19-59)81-55)83-54-46(72)42(68)48(25(5)77-54)82-52-44(70)39(65)36(62)23(3)75-52/h9,21,23-25,27-33,35-55,58-59,62-73H,8,10-20H2,1-7H3/t21-,23?,24?,25?,27+,28-,29+,30+,31+,32?,33?,35+,36+,37+,38-,39?,40?,41+,42?,43?,44+,45+,46+,47+,48+,49-,50?,51-,52+,53+,54+,55-,56+,57+/m1/s1 [H][C@@]12C[C@H](OC(=O)CC[C@@H](C)CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)O[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(C)[C@H](O[C@@H]3OC(C)[C@H](O)C(O)[C@@H]3O)C(O)[C@@H]2O)[C@H](O)C1O[C@@H]1OC(C)[C@H](O)C(O)[C@@H]1O lipidmaps:LMST01070003 QSKFJIQOEAWAJW-QCGSOTKUSA-N MNXM22827 5-Hydroxy-6-methoxyflavone C16H12O4 0 268.2641 InChI=1S/C16H12O4/c1-19-13-8-7-12-15(16(13)18)11(17)9-14(20-12)10-5-3-2-4-6-10/h2-9,18H,1H3 COc1ccc2oc(cc(=O)c2c1O)-c1ccccc1 lipidmaps:LMPK12110101 KQFFAKXFTDOCIR-UHFFFAOYSA-N MNXM22828 5beta-Cholestane-3alpha,7alpha,25-triol C27H48O3 0 420.6682 InChI=1S/C27H48O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h17-24,28-30H,6-16H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04030021 UROPIWALBBMYRP-JTKZRGNMSA-N MNXM22829 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505AR00 MNXM22830 (22,23-dinor)-24-vinyl-cholest-5-en-3beta,24-diol C27H44O2 0 400.6371 InChI=1S/C27H44O2/c1-7-27(29,17(2)3)18(4)22-10-11-23-21-9-8-19-16-20(28)12-14-25(19,5)24(21)13-15-26(22,23)6/h7-8,17-18,20-24,28-29H,1,9-16H2,2-6H3/t18-,20-,21-,22+,23-,24-,25-,26+,27?/m0/s1 [H][C@](C)([C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(O)(C=C)C(C)C lipidmaps:LMST01010284 VJZMDHUFPFDPDV-IEQUMJIWSA-N MNXM22831 2,4-decadiynoic acid C10H11O2 -1 163.1937 InChI=1S/C10H12O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-5H2,1H3,(H,11,12)/p-1 CCCCCC#CC#CC([O-])=O lipidmaps:LMFA01030456 KXUDZZUURXIMDW-UHFFFAOYSA-M MNXM22832 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C84H153N3O33 0 1733.1139 InChI=1S/C84H153N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(97)87-52(53(96)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-109-81-71(106)69(104)75(58(47-92)114-81)117-84-73(108)78(76(59(48-93)115-84)118-79-61(85-50(3)94)66(101)63(98)54(43-88)110-79)120-80-62(86-51(4)95)67(102)74(57(46-91)113-80)116-83-72(107)77(65(100)56(45-90)112-83)119-82-70(105)68(103)64(99)55(44-89)111-82/h39,41,52-59,61-84,88-93,96,98-108H,5-38,40,42-49H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/b41-39+/t52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63-,64-,65-,66+,67+,68-,69+,70?,71?,72?,73?,74+,75+,76-,77-,78+,79-,80-,81+,82+,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CB06 PGPCKVWDYXWTGQ-VZSDQJMBSA-N MNXM22833 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C138H240N6O73 0 3151.3786 InChI=1S/C138H240N6O73/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-82(163)144-66(67(162)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)58-190-130-108(184)104(180)119(79(57-156)204-130)212-136-109(185)120(91(167)71(49-148)198-136)213-127-85(141-63(5)159)99(175)117(77(55-154)201-127)210-137-113(189)124(95(171)81(206-137)60-192-126-84(140-62(4)158)97(173)115(75(53-152)200-126)208-134-110(186)121(92(168)72(50-149)196-134)216-132-106(182)102(178)89(165)69(47-146)194-132)215-129-87(143-65(7)161)100(176)118(78(56-155)203-129)211-138-112(188)123(94(170)80(205-138)59-191-125-83(139-61(3)157)96(172)114(74(52-151)199-125)207-131-105(181)101(177)88(164)68(46-145)193-131)214-128-86(142-64(6)160)98(174)116(76(54-153)202-128)209-135-111(187)122(93(169)73(51-150)197-135)217-133-107(183)103(179)90(166)70(48-147)195-133/h22-23,42,44,66-81,83-138,145-156,162,164-189H,8-21,24-41,43,45-60H2,1-7H3,(H,139,157)(H,140,158)(H,141,159)(H,142,160)(H,143,161)(H,144,163)/b23-22-,44-42+/t66-,67+,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,83?,84?,85?,86?,87?,88-,89-,90-,91-,92-,93-,94-,95-,96+,97+,98+,99+,100+,101-,102-,103-,104+,105?,106?,107?,108?,109?,110?,111?,112?,113?,114+,115+,116+,117+,118+,119+,120-,121-,122-,123-,124-,125+,126+,127-,128-,129-,130+,131-,132-,133+,134-,135-,136-,137-,138-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BT08 FQXAIIADKONZTN-AUKZSBSCSA-N MNXM22834 Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C76H138N2O31 0 1575.9037 InChI=1S/C76H138N2O31/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-52(85)78-46(47(84)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)42-98-72-64(96)61(93)66(50(40-81)104-72)105-75-65(97)69(57(89)49(39-80)101-75)108-71-53(77-45(5)83)68(107-73-62(94)58(90)54(86)43(3)99-73)67(51(41-82)103-71)106-76-70(60(92)56(88)48(38-79)102-76)109-74-63(95)59(91)55(87)44(4)100-74/h34,36,43-44,46-51,53-76,79-82,84,86-97H,6-33,35,37-42H2,1-5H3,(H,77,83)(H,78,85)/b36-34+/t43?,44?,46-,47+,48?,49?,50?,51?,53?,54+,55+,56-,57-,58?,59?,60-,61+,62-,63-,64?,65?,66+,67+,68+,69-,70?,71-,72+,73+,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AG03 BURQVJDCTFQZMK-YYCQHPQESA-N MNXM22835 3',4'-Dihydroxy-7-methoxy-8-prenyl-5''-(2-hydroxyisopropyl)-[2'',3'':5,6]furanoflavanone C23H22O6 0 394.4172 InChI=1S/C23H22O6/c1-12(2)4-6-14-21(27-3)15-8-9-28-22(15)20-18(26)11-19(29-23(14)20)13-5-7-16(24)17(25)10-13/h4-5,7-10,19,24-25H,6,11H2,1-3H3 COc1c(CC=C(C)C)c2OC(CC(=O)c2c2occc12)c1ccc(O)c(O)c1 lipidmaps:LMPK12140577 POMYWCNEUNRBFJ-UHFFFAOYSA-N MNXM22836 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C90H161N3O41 0 1941.2368 InChI=1S/C90H161N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-58(103)93-50(51(102)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)45-119-85-73(116)70(113)77(56(43-98)127-85)128-88-74(117)81(65(108)53(40-95)122-88)133-84-60(92-49(6)101)79(78(57(44-99)126-84)130-86-71(114)67(110)61(104)46(3)120-86)131-89-75(118)80(64(107)54(41-96)123-89)132-83-59(91-48(5)100)66(109)76(55(42-97)125-83)129-90-82(69(112)63(106)52(39-94)124-90)134-87-72(115)68(111)62(105)47(4)121-87/h35,37,46-47,50-57,59-90,94-99,102,104-118H,7-34,36,38-45H2,1-6H3,(H,91,100)(H,92,101)(H,93,103)/b37-35+/t46?,47?,50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61+,62+,63-,64-,65-,66+,67?,68?,69-,70+,71-,72-,73?,74?,75?,76+,77+,78+,79+,80-,81-,82?,83-,84-,85+,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AT03 BHXGUERWAURSPC-COHNSDOVSA-N MNXM22837 (15Z)-tetracos-15-enal C24H46O 0 350.6214 InChI=1S/C24H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h9-10,24H,2-8,11-23H2,1H3/b10-9- [H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCCCC=O seed:cpd24261 FOJRCTPWZIJOIP-KTKRTIGZSA-N MNXM22838 Galalpha1-3Galalpha1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C104H182N4O49 -2 2272.5564 InChI=1S/C104H184N4O49/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(124)108-58(59(120)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)54-142-96-83(134)81(132)87(68(52-115)147-96)149-100-86(137)94(157-104(102(140)141)45-61(122)72(106-56(4)118)91(156-104)79(130)67(51-114)154-103(101(138)139)44-60(121)71(105-55(3)117)90(155-103)74(125)62(123)46-109)88(69(53-116)148-100)150-95-73(107-57(5)119)89(76(127)64(48-111)143-95)151-98-84(135)93(78(129)65(49-112)145-98)153-99-85(136)92(77(128)66(50-113)146-99)152-97-82(133)80(131)75(126)63(47-110)144-97/h40,42,58-69,71-100,109-116,120-123,125-137H,6-39,41,43-54H2,1-5H3,(H,105,117)(H,106,118)(H,107,119)(H,108,124)(H,138,139)(H,140,141)/p-2/b42-40+/t58-,59+,60?,61?,62+,63?,64?,65?,66?,67+,68?,69?,71+,72+,73?,74+,75-,76-,77-,78-,79+,80-,81+,82?,83?,84?,85?,86?,87+,88-,89+,90?,91?,92-,93-,94+,95-,96+,97+,98-,99+,100-,103+,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CL06 HSECXJLXEUXJRH-NTDMECGLSA-L MNXM22839 Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C64H118N2O23 0 1283.6213 InChI=1S/C64H118N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(73)66-42(43(72)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-82-62-56(80)53(77)59(46(38-69)85-62)88-64-57(81)54(78)58(47(39-70)86-64)87-61-49(65-41(3)71)60(51(75)45(37-68)83-61)89-63-55(79)52(76)50(74)44(36-67)84-63/h32,34,42-47,49-64,67-70,72,74-81H,4-31,33,35-40H2,1-3H3,(H,65,71)(H,66,73)/b34-32+/t42-,43+,44?,45?,46?,47?,49?,50-,51-,52-,53+,54+,55?,56?,57?,58-,59+,60+,61-,62+,63-,64-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AB03 PARSTZCBJLHNFB-WZOKXKOFSA-N MNXM22840 8Z,10Z-Tetradecadienal C14H24O 0 208.3398 InChI=1S/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h4-7,14H,2-3,8-13H2,1H3/b5-4-,7-6- [H]C(=O)CCCCCC\C=C/C=C\CCC lipidmaps:LMFA06000185 NFBOSIATGBWEHX-RZSVFLSASA-N MNXM22841 Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C82H150N2O32 0 1676.0626 InChI=1S/C82H150N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(92)84-51(52(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-105-78-70(103)66(99)73(56(46-88)110-78)113-81-71(104)67(100)72(57(47-89)111-81)112-77-59(83-50(4)90)74(62(95)54(44-86)107-77)114-82-76(116-79-68(101)64(97)60(93)49(3)106-79)75(63(96)55(45-87)109-82)115-80-69(102)65(98)61(94)53(43-85)108-80/h39,41,49,51-57,59-82,85-89,91,93-104H,5-38,40,42-48H2,1-4H3,(H,83,90)(H,84,92)/b41-39+/t49?,51-,52+,53?,54?,55?,56?,57?,59?,60+,61-,62-,63-,64?,65-,66+,67+,68-,69?,70?,71?,72-,73+,74+,75-,76?,77-,78+,79+,80+,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AK06 DFEIORMJBKGQGV-XFLJSXHESA-N MNXM22842 GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C70H130N2O23 0 1367.7808 InChI=1S/C70H130N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-61(85)60(84)64(53(45-76)92-68)93-69-63(87)66(58(82)52(44-75)90-69)95-70-62(86)65(57(81)51(43-74)91-70)94-67-55(71-47(3)77)59(83)56(80)50(42-73)89-67/h38,40,48-53,55-70,73-76,78,80-87H,4-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b40-38+/t48-,49+,50?,51?,52?,53?,55?,56+,57-,58-,59+,60+,61?,62?,63?,64+,65-,66-,67-,68+,69-,70+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DC06 RXXRYWCRYFOWGA-VPTMXYHLSA-N MNXM22843 4E,9Z-Tetradecadienal C14H24O 0 208.3398 InChI=1S/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,10-11,14H,2-4,7-9,12-13H2,1H3/b6-5-,11-10+ [H]C(=O)CC\C=C\CCC\C=C/CCCC lipidmaps:LMFA06000174 SKBKGBGBUQMBNN-GWZUCBFCSA-N MNXM22844 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C98H174N4O42 0 2080.4318 InChI=1S/C98H174N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(114)102-57(58(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-129-94-81(126)79(124)86(65(51-109)137-94)139-97-83(128)88(73(118)61(47-105)133-97)142-92-68(100-55(5)111)76(121)84(63(49-107)135-92)138-96-82(127)87(72(117)60(46-104)132-96)141-93-69(101-56(6)112)77(122)85(64(50-108)136-93)140-98-90(144-95-80(125)78(123)70(115)53(3)130-95)89(74(119)62(48-106)134-98)143-91-67(99-54(4)110)75(120)71(116)59(45-103)131-91/h21-22,41,43,53,57-65,67-98,103-109,113,115-128H,7-20,23-40,42,44-52H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b22-21-,43-41+/t53?,57-,58+,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70+,71-,72-,73-,74-,75+,76+,77+,78?,79+,80-,81?,82?,83?,84+,85+,86+,87-,88-,89-,90?,91+,92-,93-,94+,95+,96-,97-,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AQ08 ZWDHKNPRVBTVAZ-FDLFLNQISA-N MNXM22845 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C101H172N5O47 -3 2208.4533 InChI=1S/C101H175N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(124)106-58(59(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-140-93-81(131)80(130)84(68(51-112)143-93)145-95-83(133)91(153-101(98(138)139)45-62(121)73(104-56(5)116)89(151-101)79(129)67(50-111)148-99(96(134)135)43-60(119)71(102-54(3)114)87(149-99)75(125)63(122)46-107)85(69(52-113)144-95)146-92-74(105-57(6)117)86(77(127)65(48-109)141-92)147-94-82(132)90(78(128)66(49-110)142-94)152-100(97(136)137)44-61(120)72(103-55(4)115)88(150-100)76(126)64(123)47-108/h21-22,39,41,58-69,71-95,107-113,118-123,125-133H,7-20,23-38,40,42-53H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,117)(H,106,124)(H,134,135)(H,136,137)(H,138,139)/p-3/b22-21-,41-39+/t58-,59+,60?,61?,62?,63+,64+,65?,66?,67+,68?,69?,71+,72+,73+,74?,75+,76+,77-,78-,79+,80+,81?,82?,83?,84+,85-,86+,87?,88?,89?,90-,91+,92-,93+,94-,95-,99+,100-,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AT07 JBRLRTWFBYOZHV-YEUDPEMISA-K MNXM22846 GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C98H176N4O42 0 2082.4476 InChI=1S/C98H176N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(114)102-57(58(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-129-94-80(125)78(123)85(64(50-108)137-94)139-97-81(126)88(72(117)60(46-104)133-97)143-92-68(100-55(5)111)76(121)84(63(49-107)135-92)138-96-82(127)90(74(119)61(47-105)132-96)144-93-69(101-56(6)112)87(141-95-79(124)77(122)70(115)53(3)130-95)86(65(51-109)136-93)140-98-83(128)89(73(118)62(48-106)134-98)142-91-67(99-54(4)110)75(120)71(116)59(45-103)131-91/h41,43,53,57-65,67-98,103-109,113,115-128H,7-40,42,44-52H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b43-41+/t53?,57-,58+,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70+,71+,72-,73-,74-,75+,76+,77?,78+,79-,80?,81?,82?,83?,84+,85+,86+,87+,88-,89-,90-,91-,92-,93-,94+,95+,96-,97-,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BH06 BLUOEFFVUVWVFD-PBRUDNKKSA-N MNXM22847 NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C93H158N5O47 -3 2098.2566 InChI=1S/C93H161N5O47/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(110)50(98-62(115)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)45-132-85-74(123)73(122)78(61(44-105)136-85)138-86-75(124)82(68(117)56(39-100)133-86)139-84-66(97-49(6)109)72(121)77(60(43-104)135-84)137-87-76(125)83(69(118)57(40-101)134-87)145-93(90(130)131)37-54(113)65(96-48(5)108)81(144-93)71(120)59(42-103)141-92(89(128)129)36-53(112)64(95-47(4)107)80(143-92)70(119)58(41-102)140-91(88(126)127)35-52(111)63(94-46(3)106)79(142-91)67(116)55(114)38-99/h31,33,50-61,63-87,99-105,110-114,116-125H,7-30,32,34-45H2,1-6H3,(H,94,106)(H,95,107)(H,96,108)(H,97,109)(H,98,115)(H,126,127)(H,128,129)(H,130,131)/p-3/b33-31+/t50-,51+,52?,53?,54?,55+,56?,57?,58+,59+,60?,61?,63+,64+,65+,66?,67+,68-,69-,70+,71+,72+,73+,74?,75?,76?,77+,78+,79?,80?,81?,82-,83-,84-,85+,86-,87-,91+,92+,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601ET01 MYJOBIYLFOMQSE-YJAATPSYSA-K MNXM22848 3Z,5E-decadienoic acid C10H15O2 -1 167.2254 InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h5-8H,2-4,9H2,1H3,(H,11,12)/p-1/b6-5+,8-7- CCCC\C=C\C=C/CC([O-])=O lipidmaps:LMFA01030208 NIXJSSSDLHOVCL-MDAAKZFYSA-M MNXM22849 4-nonenal C9H16O 0 140.2227 InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3/b6-5+ [H]C(=O)CC\C=C\CCCC lipidmaps:LMFA06000043 QPULDJYQYDGZEI-AATRIKPKSA-N MNXM22850 Fucalpha1-2Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C90H161N3O41 0 1941.2368 InChI=1S/C90H161N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-58(103)93-50(51(102)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)45-119-85-74(117)71(114)77(57(44-99)127-85)128-88-75(118)79(65(108)54(41-96)123-88)131-83-59(91-48(5)100)67(110)76(56(43-98)126-83)129-90-82(134-87-73(116)69(112)62(105)47(4)121-87)80(66(109)55(42-97)125-90)132-84-60(92-49(6)101)78(64(107)53(40-95)122-84)130-89-81(70(113)63(106)52(39-94)124-89)133-86-72(115)68(111)61(104)46(3)120-86/h35,37,46-47,50-57,59-90,94-99,102,104-118H,7-34,36,38-45H2,1-6H3,(H,91,100)(H,92,101)(H,93,103)/b37-35+/t46?,47?,50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61+,62+,63-,64-,65-,66-,67+,68?,69?,70-,71+,72-,73-,74?,75?,76+,77+,78+,79-,80-,81?,82?,83-,84+,85+,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AI03 QKXYBXGGIYGSGU-CUPFSGJFSA-N MNXM22851 Cyaniden 3-rutinoside-5,3'-diglucoside C39H50O25 0 918.7993 InChI=1S/C39H50O25/c1-11-23(44)27(48)31(52)36(57-11)56-10-22-26(47)30(51)34(55)39(64-22)61-19-7-14-16(5-13(42)6-17(14)59-37-32(53)28(49)24(45)20(8-40)62-37)58-35(19)12-2-3-15(43)18(4-12)60-38-33(54)29(50)25(46)21(9-41)63-38/h2-7,11,20-34,36-41,44-55H,8-10H2,1H3,(H-,42,43)/t11?,20?,21?,22?,23-,24+,25+,26+,27-,28-,29-,30?,31?,32?,33?,34?,36+,37+,38+,39+/m0/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)c3)C(O)C(O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O lipidmaps:LMPK12010130 YQJZOOPKXKKTGM-CCVGIRBFSA-N MNXM22852 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C76H133N3O29 -2 1552.873 InChI=1S/C76H135N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(90)79-50(51(86)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-101-71-65(95)64(94)67(57(46-83)103-71)104-72-66(96)70(62(92)55(44-81)102-72)108-76(74(99)100)42-53(88)60(78-49(4)85)69(107-76)63(93)56(45-82)105-75(73(97)98)41-52(87)59(77-48(3)84)68(106-75)61(91)54(89)43-80/h19-20,37,39,50-57,59-72,80-83,86-89,91-96H,5-18,21-36,38,40-47H2,1-4H3,(H,77,84)(H,78,85)(H,79,90)(H,97,98)(H,99,100)/p-2/b20-19-,39-37+/t50-,51+,52?,53?,54+,55?,56+,57?,59+,60+,61+,62-,63+,64+,65?,66?,67+,68?,69?,70-,71+,72-,75+,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AK07 KTMUAIZWYIXNJC-PYYFQSCVSA-L MNXM22853 2',6',beta-Trihydroxy-4'-methoxychalcone C16H14O5 0 286.2794 InChI=1S/C16H14O5/c1-21-11-7-13(18)16(14(19)8-11)15(20)9-12(17)10-5-3-2-4-6-10/h2-8,18-19H,9H2,1H3 COc1cc(O)c(C(=O)CC(=O)c2ccccc2)c(O)c1 lipidmaps:LMPK12120398 GLBWMOHCXNPFLS-UHFFFAOYSA-N MNXM22854 Galbeta1-3GalNAcbeta1-4(KDNalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C75H135N2O31 -1 1560.8697 InChI=1S/C75H136N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-54(87)77-46(47(84)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)44-99-71-63(95)61(93)65(52(42-81)102-71)104-73-64(96)69(108-75(74(97)98)38-48(85)56(88)68(107-75)57(89)49(86)39-78)66(53(43-82)103-73)105-70-55(76-45(3)83)67(59(91)51(41-80)100-70)106-72-62(94)60(92)58(90)50(40-79)101-72/h34,36,46-53,55-73,78-82,84-86,88-96H,4-33,35,37-44H2,1-3H3,(H,76,83)(H,77,87)(H,97,98)/p-1/b36-34+/t46-,47+,48?,49+,50?,51?,52?,53?,55?,56+,57+,58-,59-,60-,61+,62?,63?,64?,65+,66-,67+,68?,69+,70-,71+,72-,73-,75-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DF04 KPCOFHDMDHYLCK-VESJMPGMSA-M MNXM22855 24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol C23H38O2 0 346.5466 InChI=1S/C23H38O2/c1-5-14(2)17-6-7-18-16-13-21(25)20-12-15(24)8-10-23(20,4)19(16)9-11-22(17,18)3/h5,14-21,24-25H,1,6-13H2,2-4H3/t14-,15-,16+,17-,18+,19+,20+,21+,22-,23-/m1/s1 [H][C@@](C)(C=C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04060013 XSPGWPUIEDLXKV-MAGGAUTPSA-N MNXM22856 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C86H153N3O41 0 1885.1305 InChI=1S/C86H153N3O41/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-47(98)46(89-54(99)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-115-81-69(112)65(108)72(51(38-93)123-81)124-85-70(113)77(60(103)49(36-91)119-85)129-79-55(87-44(5)96)75(127-83-67(110)63(106)58(101)43(4)117-83)74(53(40-95)122-79)126-86-71(114)78(61(104)50(37-92)120-86)130-80-56(88-45(6)97)76(128-84-68(111)64(107)59(102)48(35-90)118-84)73(52(39-94)121-80)125-82-66(109)62(105)57(100)42(3)116-82/h31,33,42-43,46-53,55-86,90-95,98,100-114H,7-30,32,34-41H2,1-6H3,(H,87,96)(H,88,97)(H,89,99)/b33-31+/t42?,43?,46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57+,58+,59-,60-,61-,62?,63?,64-,65+,66-,67-,68?,69?,70?,71?,72+,73+,74+,75+,76+,77-,78-,79-,80-,81+,82+,83+,84-,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CJ01 ORLOKRXKNNVDJY-IJHKYQGISA-N MNXM22857 22-oxo-tricosanoic acid C23H43O3 -1 367.5863 InChI=1S/C23H44O3/c1-22(24)20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23(25)26/h2-21H2,1H3,(H,25,26)/p-1 CC(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01060145 DWIGCHXTZQHDFF-UHFFFAOYSA-M MNXM22858 Galbeta1-4GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505DD00 MNXM22859 7-undecenoic acid C11H19O2 -1 183.2679 InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h4-5H,2-3,6-10H2,1H3,(H,12,13)/p-1/b5-4+ CCC\C=C\CCCCCC([O-])=O lipidmaps:LMFA01030609 NNARBTBSQBNUGJ-SNAWJCMRSA-M MNXM22860 12-hydroxy-5Z,8Z,10Z,14Z-Eicosatetraenoic acid C20H31O3 -1 319.4589 InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14- CCCCC\C=C/CC(O)\C=C/C=C\C\C=C/CCCC([O-])=O lipidmaps:LMFA01030719 ZNHVWPKMFKADKW-SVDRWAFQSA-M MNXM22861 13,14-dihydroxy-docosanoic acid C22H43O4 -1 371.575 InChI=1S/C22H44O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h20-21,23-24H,2-19H2,1H3,(H,25,26)/p-1 CCCCCCCCC(O)C(O)CCCCCCCCCCCC([O-])=O lipidmaps:LMFA01050211 KXWWULNBUIUDOT-UHFFFAOYSA-M MNXM22862 Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C96H173N3O41 0 2025.3963 InChI=1S/C96H173N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-64(109)99-56(57(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-125-91-79(122)76(119)83(62(49-104)133-91)135-95-80(123)86(70(113)59(46-101)129-95)138-89-65(97-54(5)106)72(115)82(61(48-103)131-89)134-94-81(124)87(71(114)60(47-102)128-94)139-90-66(98-55(6)107)85(137-92-77(120)73(116)67(110)52(3)126-92)84(63(50-105)132-90)136-96-88(75(118)69(112)58(45-100)130-96)140-93-78(121)74(117)68(111)53(4)127-93/h41,43,52-53,56-63,65-96,100-105,108,110-124H,7-40,42,44-51H2,1-6H3,(H,97,106)(H,98,107)(H,99,109)/b43-41+/t52?,53?,56-,57+,58?,59?,60?,61?,62?,63?,65?,66?,67+,68+,69-,70-,71-,72+,73?,74?,75-,76+,77-,78-,79?,80?,81?,82+,83+,84+,85+,86-,87-,88?,89-,90-,91+,92+,93+,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AZ06 TZWZNZMCJIBNNV-ABAHUMPCSA-N MNXM22863 GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C82H147N3O32 0 1687.0455 InChI=1S/C82H147N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(94)85-51(52(93)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-106-79-69(103)67(101)72(56(45-89)112-79)113-81-70(104)76(64(98)54(43-87)109-81)117-78-60(84-50(5)92)74(73(57(46-90)111-78)114-80-68(102)66(100)61(95)48(3)107-80)115-82-71(105)75(63(97)55(44-88)110-82)116-77-59(83-49(4)91)65(99)62(96)53(42-86)108-77/h20-21,38,40,48,51-57,59-82,86-90,93,95-105H,6-19,22-37,39,41-47H2,1-5H3,(H,83,91)(H,84,92)(H,85,94)/b21-20-,40-38+/t48?,51-,52+,53?,54?,55?,56?,57?,59?,60?,61+,62+,63-,64-,65+,66?,67+,68-,69?,70?,71?,72+,73+,74+,75-,76-,77-,78-,79+,80+,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AR07 BHIDTVYOJISVJX-RHTZLXOQSA-N MNXM22864 Galalpha1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C92H160N4O44 -2 2026.2563 InChI=1S/C92H162N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-62(111)96-51(52(107)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)47-127-85-74(120)72(118)77(60(45-102)131-85)133-88-76(122)83(140-92(90(125)126)39-54(109)64(94-49(4)105)81(139-92)70(116)59(44-101)137-91(89(123)124)38-53(108)63(93-48(3)104)80(138-91)66(112)55(110)40-97)78(61(46-103)132-88)134-84-65(95-50(5)106)79(68(114)57(42-99)128-84)135-87-75(121)82(69(115)58(43-100)130-87)136-86-73(119)71(117)67(113)56(41-98)129-86/h34,36,51-61,63-88,97-103,107-110,112-122H,6-33,35,37-47H2,1-5H3,(H,93,104)(H,94,105)(H,95,106)(H,96,111)(H,123,124)(H,125,126)/p-2/b36-34+/t51-,52+,53?,54?,55+,56?,57?,58?,59+,60?,61?,63+,64+,65?,66+,67-,68-,69-,70+,71-,72+,73?,74?,75?,76?,77+,78-,79+,80?,81?,82-,83+,84-,85+,86+,87-,88-,91+,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BH03 GLOZEQNRUXADSA-WZDQKELLSA-L MNXM22865 Galalpha1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C80H144N2O32 0 1645.9936 InChI=1S/C80H144N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(90)82-49(50(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-103-76-67(100)64(97)70(54(44-86)109-76)110-79-68(101)73(60(93)52(42-84)106-79)113-75-57(81-48(4)88)72(112-77-65(98)62(95)58(91)47(3)104-77)71(55(45-87)108-75)111-80-69(102)74(61(94)53(43-85)107-80)114-78-66(99)63(96)59(92)51(41-83)105-78/h19-20,37,39,47,49-55,57-80,83-87,89,91-102H,5-18,21-36,38,40-46H2,1-4H3,(H,81,88)(H,82,90)/b20-19-,39-37+/t47?,49-,50+,51?,52?,53?,54?,55?,57?,58+,59-,60-,61-,62?,63-,64+,65-,66?,67?,68?,69?,70+,71+,72+,73-,74-,75-,76+,77+,78+,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CV07 YSQSHYVDVCJGNF-OYHARFONSA-N MNXM22866 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C104H174N6O55 -4 2388.5038 InChI=1S/C104H178N6O55/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-55(123)54(110-68(131)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)47-150-94-81(139)80(138)84(65(45-116)153-94)156-96-83(141)92(165-104(100(148)149)39-59(127)72(108-52(6)121)90(163-104)78(136)64(44-115)159-102(98(144)145)37-57(125)70(106-50(4)119)88(161-102)75(133)61(129)41-112)85(66(46-117)154-96)157-93-73(109-53(7)122)86(79(137)67(155-93)48-151-101(97(142)143)36-56(124)69(105-49(3)118)87(160-101)74(132)60(128)40-111)158-95-82(140)91(77(135)63(43-114)152-95)164-103(99(146)147)38-58(126)71(107-51(5)120)89(162-103)76(134)62(130)42-113/h32,34,54-67,69-96,111-117,123-130,132-141H,8-31,33,35-48H2,1-7H3,(H,105,118)(H,106,119)(H,107,120)(H,108,121)(H,109,122)(H,110,131)(H,142,143)(H,144,145)(H,146,147)(H,148,149)/p-4/b34-32+/t54-,55+,56?,57?,58?,59?,60+,61+,62+,63?,64+,65?,66?,67?,69+,70+,71+,72+,73?,74+,75+,76+,77-,78+,79-,80+,81?,82?,83?,84+,85-,86+,87?,88?,89?,90?,91-,92+,93-,94+,95-,96-,101+,102+,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BJ01 PPGOCZVQXHDKEU-DNFRTKEBSA-J MNXM22867 Fucalpha1-2Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C74H134N2O31 0 1547.8506 InChI=1S/C74H134N2O31/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-50(83)76-44(45(82)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)40-96-70-62(94)59(91)64(48(38-79)102-70)103-73-63(95)67(55(87)47(37-78)99-73)106-69-51(75-43(5)81)66(65(49(39-80)101-69)104-71-60(92)56(88)52(84)41(3)97-71)105-74-68(58(90)54(86)46(36-77)100-74)107-72-61(93)57(89)53(85)42(4)98-72/h32,34,41-42,44-49,51-74,77-80,82,84-95H,6-31,33,35-40H2,1-5H3,(H,75,81)(H,76,83)/b34-32+/t41?,42?,44-,45+,46?,47?,48?,49?,51?,52+,53+,54-,55-,56?,57?,58-,59+,60-,61-,62?,63?,64+,65+,66+,67-,68?,69-,70+,71+,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AI02 MVPLPVQHTURSJJ-DGURMIPJSA-N MNXM22868 pentacosanal C25H50O 0 366.6639 InChI=1S/C25H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h25H,2-24H2,1H3 [H]C(=O)CCCCCCCCCCCCCCCCCCCCCCCC lipidmaps:LMFA06000106 HAGKFWXVDSAFHB-UHFFFAOYSA-N MNXM22869 5-Oxododecanoic acid C12H21O3 -1 213.2939 InChI=1S/C12H22O3/c1-2-3-4-5-6-8-11(13)9-7-10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1 CCCCCCCC(=O)CCCC([O-])=O lipidmaps:LMFA01060183 WTQMFERWXACENH-UHFFFAOYSA-M MNXM22870 Fucalpha1-2Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C74H134N2O32 0 1563.85 InChI=1S/C74H134N2O32/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(84)76-43(44(83)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-97-70-61(94)59(92)64(49(39-81)103-70)104-72-63(96)67(56(89)48(38-80)100-72)107-73-62(95)66(55(88)47(37-79)101-73)106-69-51(75-42(4)82)65(54(87)46(36-78)99-69)105-74-68(58(91)53(86)45(35-77)102-74)108-71-60(93)57(90)52(85)41(3)98-71/h31,33,41,43-49,51-74,77-81,83,85-96H,5-30,32,34-40H2,1-4H3,(H,75,82)(H,76,84)/b33-31+/t41?,43-,44+,45?,46?,47?,48?,49?,51?,52+,53-,54-,55-,56-,57?,58-,59+,60-,61?,62?,63?,64+,65+,66-,67-,68?,69-,70+,71+,72-,73+,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DK02 GUCYILMNITWNRA-GRCUDXHUSA-N MNXM22871 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C113H196N5O55 -1 2504.7664 InChI=1S/C113H197N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(134)118-60(61(131)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-154-106-90(148)88(146)97(70(52-126)163-106)167-108-91(149)99(80(138)65(47-121)157-108)169-104-75(116-58(6)129)84(142)94(68(50-124)161-104)165-109-92(150)100(82(140)71(164-109)54-155-103-74(115-57(5)128)83(141)96(67(49-123)160-103)168-111-102(87(145)79(137)64(46-120)159-111)171-107-89(147)86(144)77(135)55(3)156-107)170-105-76(117-59(7)130)85(143)95(69(51-125)162-105)166-110-93(151)101(81(139)66(48-122)158-110)173-113(112(152)153)44-62(132)73(114-56(4)127)98(172-113)78(136)63(133)45-119/h22-23,40,42,55,60-71,73-111,119-126,131-133,135-151H,8-21,24-39,41,43-54H2,1-7H3,(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,134)(H,152,153)/p-1/b23-22-,42-40+/t55?,60-,61+,62?,63+,64?,65?,66?,67?,68?,69?,70?,71?,73+,74?,75?,76?,77+,78+,79-,80-,81-,82-,83+,84+,85+,86?,87-,88+,89-,90?,91?,92?,93?,94+,95+,96+,97+,98?,99-,100-,101-,102?,103+,104-,105+,106+,107+,108-,109-,110-,111-,113-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FP07 NLKIVEIMXKVEOA-WODQQIEASA-M MNXM22872 3alpha,6alpha-Dihydroxy-12-oxo-5beta-cholan-24-oic Acid C24H37O5 -1 405.5481 InChI=1S/C24H38O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-20,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15+,16-,17+,18+,19+,20+,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010422 SRNRRBCBKPAPJF-VJXNACNUSA-M MNXM22873 6Z-Nonenoic acid C9H15O2 -1 155.2147 InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h3-4H,2,5-8H2,1H3,(H,10,11)/p-1/b4-3- CC\C=C/CCCCC([O-])=O lipidmaps:LMFA01030802 ZPSOISAMGWYNQX-ARJAWSKDSA-M MNXM22874 4-hydroxy-octanoic acid C8H15O3 -1 159.2034 InChI=1S/C8H16O3/c1-2-3-4-7(9)5-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1 CCCCC(O)CCC([O-])=O lipidmaps:LMFA01050226 ZRNOVONGMRDZEL-UHFFFAOYSA-M MNXM22875 NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C89H153N4O37 -3 1871.1734 InChI=1S/C89H156N4O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(107)93-56(57(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-121-82-75(113)74(112)77(65(51-98)123-82)124-83-76(114)81(71(109)62(48-95)122-83)130-89(86(119)120)46-60(105)69(92-55(5)101)80(129-89)73(111)64(50-97)126-88(85(117)118)45-59(104)68(91-54(4)100)79(128-88)72(110)63(49-96)125-87(84(115)116)44-58(103)67(90-53(3)99)78(127-87)70(108)61(106)47-94/h20-21,40,42,56-65,67-83,94-98,102-106,108-114H,6-19,22-39,41,43-52H2,1-5H3,(H,90,99)(H,91,100)(H,92,101)(H,93,107)(H,115,116)(H,117,118)(H,119,120)/p-3/b21-20-,42-40+/t56-,57+,58?,59?,60?,61+,62?,63+,64+,65?,67+,68+,69+,70+,71-,72+,73+,74+,75?,76?,77+,78?,79?,80?,81-,82+,83-,87+,88+,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AL08 QPXTXCACGFCAKL-MJZNEGJWSA-K MNXM22876 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C91H160N5O41 -1 1980.2535 InChI=1S/C91H161N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(111)96-52(53(108)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-124-87-74(119)73(118)78(59(44-101)128-87)132-88-75(120)82(79(60(45-102)129-88)133-84-64(93-49(4)105)70(115)68(113)56(41-98)125-84)135-86-66(95-51(6)107)72(117)77(58(43-100)127-86)131-89-76(121)83(80(61(46-103)130-89)134-85-65(94-50(5)106)71(116)69(114)57(42-99)126-85)137-91(90(122)123)39-54(109)63(92-48(3)104)81(136-91)67(112)55(110)40-97/h35,37,52-61,63-89,97-103,108-110,112-121H,7-34,36,38-47H2,1-6H3,(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H,96,111)(H,122,123)/p-1/b37-35+/t52-,53+,54?,55+,56?,57?,58?,59?,60?,61?,63+,64?,65?,66?,67+,68-,69-,70+,71+,72+,73+,74?,75?,76?,77+,78+,79-,80-,81?,82+,83+,84-,85-,86-,87+,88-,89-,91-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CX03 PJMYQBGMWZOCKP-DFJJIUTLSA-M MNXM22877 Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C82H142N4O39 -2 1808.0094 InChI=1S/C82H144N4O39/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(95)46(86-56(100)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-114-76-67(108)65(106)69(53(39-90)117-76)120-78-68(109)74(125-82(80(112)113)35-49(97)58(84-44(4)93)73(124-82)61(102)51(99)37-88)70(54(40-91)118-78)121-75-59(85-45(5)94)71(122-77-66(107)64(105)62(103)52(38-89)116-77)63(104)55(119-75)42-115-81(79(110)111)34-48(96)57(83-43(3)92)72(123-81)60(101)50(98)36-87/h30,32,46-55,57-78,87-91,95-99,101-109H,6-29,31,33-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,94)(H,86,100)(H,110,111)(H,112,113)/p-2/b32-30+/t46-,47+,48?,49?,50+,51+,52?,53?,54?,55?,57+,58+,59?,60+,61+,62-,63-,64-,65+,66?,67?,68?,69+,70-,71+,72?,73?,74+,75-,76+,77-,78-,81+,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BE01 LTMLXOVVBQQWCF-RCFJFZKJSA-L MNXM22878 Fucalpha1-2Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C66H123NO21 0 1266.6769 InChI=1S/C66H123NO21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(73)67-46(47(71)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-81-63-58(79)57(78)60(51(43-70)85-63)86-65-59(80)61(55(76)50(42-69)83-65)87-66-62(56(77)54(75)49(41-68)84-66)88-64-53(74)48(72)40-45(3)82-64/h36,38,45-51,53-66,68-72,74-80H,4-35,37,39-44H2,1-3H3,(H,67,73)/b38-36+/t45?,46-,47+,48?,49?,50?,51?,53-,54-,55-,56-,57+,58?,59?,60+,61-,62?,63+,64-,65-,66+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O[C@@H]3OC(C)CC(O)[C@@H]3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AA05 DRFHDWAOTSNMHA-JUSPWBDZSA-N MNXM22879 NeuAcalpha2-3Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C95H167N4O45 -1 2085.3428 InChI=1S/C95H168N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(113)99-52(53(110)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-129-89-76(124)74(122)80(61(46-106)136-89)137-91-77(125)83(69(117)57(42-102)132-91)140-87-64(97-50(5)108)72(120)79(60(45-105)135-87)138-93-86(142-90-75(123)73(121)66(114)48(3)130-90)85(71(119)59(44-104)134-93)141-88-65(98-51(6)109)81(68(116)56(41-101)131-88)139-92-78(126)84(70(118)58(43-103)133-92)144-95(94(127)128)39-54(111)63(96-49(4)107)82(143-95)67(115)55(112)40-100/h35,37,48,52-61,63-93,100-106,110-112,114-126H,7-34,36,38-47H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,113)(H,127,128)/p-1/b37-35+/t48?,52-,53+,54?,55+,56?,57?,58?,59?,60?,61?,63+,64?,65?,66+,67+,68-,69-,70-,71-,72+,73?,74+,75-,76?,77?,78?,79+,80+,81+,82?,83-,84-,85-,86?,87-,88+,89+,90+,91-,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FM03 QMMFSFDHVWGKOQ-PHFGOAFGSA-M MNXM22880 9Z,11-Dodecadien-1-ol C12H22O 0 182.3025 InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-4,13H,1,5-12H2/b4-3- OCCCCCCCC\C=C/C=C lipidmaps:LMFA05000157 OIMIXJLPIJKPDM-ARJAWSKDSA-N MNXM22881 12-Oxododecanoic acid C12H21O3 -1 213.2939 InChI=1S/C12H22O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h11H,1-10H2,(H,14,15)/p-1 [O-]C(=O)CCCCCCCCCCC=O sabiork:21118 KGEACANGAYABKT-UHFFFAOYSA-M MNXM22882 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C98H171N5O44 -2 2123.4145 InChI=1S/C98H173N5O44/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(120)103-57(58(115)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-134-92-79(127)78(126)82(65(49-108)137-92)140-93-80(128)88(146-97(95(130)131)43-59(116)69(99-53(3)111)86(144-97)73(121)61(118)45-104)84(67(51-110)138-93)142-91-72(102-56(6)114)85(76(124)64(48-107)136-91)143-94-81(129)89(83(66(50-109)139-94)141-90-71(101-55(5)113)77(125)75(123)63(47-106)135-90)147-98(96(132)133)44-60(117)70(100-54(4)112)87(145-98)74(122)62(119)46-105/h39,41,57-67,69-94,104-110,115-119,121-129H,7-38,40,42-52H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,114)(H,103,120)(H,130,131)(H,132,133)/p-2/b41-39+/t57-,58+,59?,60?,61+,62+,63?,64?,65?,66?,67?,69+,70+,71?,72?,73+,74+,75-,76-,77+,78+,79?,80?,81?,82+,83-,84-,85+,86?,87?,88+,89+,90-,91-,92+,93-,94-,97-,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BG05 MEHDOAZHHJEBHJ-ZMLPMVDXSA-L MNXM22883 8,3',4'-Trimethoxy-6,7-methylenedioxyisoflavone C19H16O7 0 356.3261 InChI=1S/C19H16O7/c1-21-13-5-4-10(6-14(13)22-2)12-8-24-17-11(16(12)20)7-15-18(19(17)23-3)26-9-25-15/h4-8H,9H2,1-3H3 COc1ccc(cc1OC)-c1coc2c(OC)c3OCOc3cc2c1=O lipidmaps:LMPK12050153 FQXYFOBPAVOMQY-UHFFFAOYSA-N MNXM22884 7Z,9E-Dodecadien-1-ol C12H22O 0 182.3025 InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-6,13H,2,7-12H2,1H3/b4-3+,6-5- CC\C=C\C=C/CCCCCCO lipidmaps:LMFA05000160 SSGXHMNJZLXQIW-ICWBMWKASA-N MNXM22885 5,2',5'-Trihydroxy-3,7,8-trimethoxyflavone C18H16O8 0 360.3148 InChI=1S/C18H16O8/c1-23-12-7-11(21)13-14(22)18(25-3)15(26-17(13)16(12)24-2)9-6-8(19)4-5-10(9)20/h4-7,19-21H,1-3H3 COc1cc(O)c2c(oc(-c3cc(O)ccc3O)c(OC)c2=O)c1OC lipidmaps:LMPK12113072 MPUJXMMGZIJDTB-UHFFFAOYSA-N MNXM22886 24-Nor-5beta-cholane-3alpha,7alpha,12alpha-triol C23H40O3 0 364.5619 InChI=1S/C23H40O3/c1-5-13(2)16-6-7-17-21-18(12-20(26)23(16,17)4)22(3)9-8-15(24)10-14(22)11-19(21)25/h13-21,24-26H,5-12H2,1-4H3/t13-,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1 [H][C@@](C)(CC)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04060008 HOGZQSSVBGJUMW-ZTSBSJDLSA-N MNXM22887 8-Chloro-5,7,4'-trihydroxy-3-C-methylflavanone C16H12ClO5 -1 319.717 InChI=1S/C16H13ClO5/c1-7-14(21)12-10(19)6-11(20)13(17)16(12)22-15(7)8-2-4-9(18)5-3-8/h2-7,15,18-20H,1H3/p-1 CC1C(Oc2c(Cl)c([O-])cc(O)c2C1=O)c1ccc(O)cc1 lipidmaps:LMPK12140304 ZOHPKYIJNNAJAJ-UHFFFAOYSA-M MNXM22888 3-O-(Glcb1-3Glcb1-4(Rhaa1-2)Glcb)-(25R)-spirost-5-en-3beta-ol C51H82O22 0 1047.1836 InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(72-45-38(60)36(58)33(55)22(3)65-45)40(62)42(31(18-54)69-48)70-47-41(63)43(35(57)30(17-53)68-47)71-46-39(61)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21+,22?,24+,25-,26+,27+,28+,29?,30?,31?,32+,33+,34-,35-,36?,37+,38+,39?,40+,41?,42-,43+,44?,45+,46+,47+,48-,49+,50+,51-/m1/s1 [H][C@@]12C[C@@H]3O[C@]4(CC[C@@H](C)CO4)[C@@H](C)[C@@H]3[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)O[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O[C@@H]1OC(C)[C@H](O)C(O)[C@@H]1O lipidmaps:LMST01080056 XJOTXMLDNWCDRH-WEORSTGQSA-N MNXM22889 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C138H242N6O73 0 3153.3945 InChI=1S/C138H242N6O73/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-82(163)144-66(67(162)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)58-190-130-108(184)104(180)119(79(57-156)204-130)212-136-109(185)120(91(167)71(49-148)198-136)213-127-85(141-63(5)159)99(175)117(77(55-154)201-127)210-137-113(189)124(94(170)80(205-137)59-191-125-83(139-61(3)157)96(172)114(74(52-151)199-125)207-131-105(181)101(177)88(164)68(46-145)193-131)215-129-87(143-65(7)161)100(176)118(78(56-155)203-129)211-138-112(188)123(214-128-86(142-64(6)160)98(174)116(76(54-153)202-128)209-135-111(187)122(93(169)73(51-150)197-135)217-133-107(183)103(179)90(166)70(48-147)195-133)95(171)81(206-138)60-192-126-84(140-62(4)158)97(173)115(75(53-152)200-126)208-134-110(186)121(92(168)72(50-149)196-134)216-132-106(182)102(178)89(165)69(47-146)194-132/h42,44,66-81,83-138,145-156,162,164-189H,8-41,43,45-60H2,1-7H3,(H,139,157)(H,140,158)(H,141,159)(H,142,160)(H,143,161)(H,144,163)/b44-42+/t66-,67+,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,83?,84?,85?,86?,87?,88-,89-,90-,91-,92-,93-,94-,95-,96+,97+,98+,99+,100+,101-,102-,103-,104+,105?,106?,107?,108?,109?,110?,111?,112?,113?,114+,115+,116+,117+,118+,119+,120-,121-,122-,123-,124-,125+,126+,127-,128-,129-,130+,131-,132-,133+,134-,135-,136-,137-,138-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CA06 YLMPSAPETAJOCM-SWLLBGLCSA-N MNXM22890 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C88H157N3O37 0 1849.1861 InChI=1S/C88H157N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)70(109)77(58(46-96)122-84)124-88-74(113)80(65(104)55(43-93)119-88)127-82-61(89-50(4)98)67(106)76(57(45-95)120-82)123-87-75(114)81(66(105)56(44-94)118-87)128-83-62(90-51(5)99)79(126-86-72(111)69(108)64(103)54(42-92)117-86)78(59(47-97)121-83)125-85-71(110)68(107)63(102)49(3)116-85/h20-21,38,40,49,52-59,61-88,92-97,100,102-114H,6-19,22-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b21-20-,40-38+/t49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67+,68?,69-,70+,71-,72?,73?,74?,75?,76+,77+,78+,79+,80-,81-,82-,83-,84+,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CI07 OXBHTVQICXPCRV-OEJAHYHASA-N MNXM22891 GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C70H128N2O23 0 1365.7649 InChI=1S/C70H128N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-61(85)59(83)64(52(44-75)91-68)93-69-62(86)60(84)65(53(45-76)92-69)94-70-63(87)66(57(81)51(43-74)90-70)95-67-55(71-47(3)77)58(82)56(80)50(42-73)89-67/h18-19,38,40,48-53,55-70,73-76,78,80-87H,4-17,20-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b19-18-,40-38+/t48-,49+,50?,51?,52?,53?,55?,56-,57-,58+,59+,60+,61?,62?,63?,64+,65-,66-,67-,68+,69-,70-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AB08 LQOPAWJVWQZIIM-WSWWLXANSA-N MNXM22892 GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0503AN00 MNXM22893 3beta,9alpha,11beta-Trihydroxy-5beta-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-14(4-9-21(27)28)17-7-8-18-19-6-5-15-12-16(25)10-11-23(15,3)24(19,29)20(26)13-22(17,18)2/h14-20,25-26,29H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,22-,23+,24+/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3(O)[C@@H](O)C[C@]12C lipidmaps:LMST04010105 IGSFPMNAJAGINF-MODUEDPSSA-M MNXM22894 3beta,4beta,5-Trimethoxy-4'-hydroxy- (6:7)-2,2-dimethylpyranoflavan C23H26O6 0 398.4489 InChI=1S/C23H26O6/c1-23(2)11-10-15-16(29-23)12-17-18(20(15)25-3)21(26-4)22(27-5)19(28-17)13-6-8-14(24)9-7-13/h6-12,19,21-22,24H,1-5H3/t19-,21+,22-/m1/s1 CO[C@H]1[C@@H](OC)c2c(O[C@@H]1c1ccc(O)cc1)cc1OC(C)(C)C=Cc1c2OC lipidmaps:LMPK12020218 KAMSUIMVPLJLGA-BAGYTPMASA-N MNXM22895 Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C116H206N4O56 0 2552.87 InChI=1S/C116H206N4O56/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-72(133)120-61(62(132)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-155-109-94(152)90(148)100(70(53-128)166-109)169-113-95(153)101(80(138)65(48-123)160-113)172-107-74(118-59(6)130)84(142)97(68(51-126)164-107)168-114-96(154)102(82(140)71(167-114)55-156-106-73(117-58(5)129)83(141)98(67(50-125)163-106)170-115-104(89(147)79(137)64(47-122)161-115)175-110-91(149)86(144)76(134)56(3)157-110)173-108-75(119-60(7)131)85(143)99(69(52-127)165-108)171-116-105(176-111-92(150)87(145)77(135)57(4)158-111)103(81(139)66(49-124)162-116)174-112-93(151)88(146)78(136)63(46-121)159-112/h42,44,56-57,61-71,73-116,121-128,132,134-154H,8-41,43,45-55H2,1-7H3,(H,117,129)(H,118,130)(H,119,131)(H,120,133)/b44-42+/t56?,57?,61-,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76+,77+,78-,79-,80-,81-,82-,83+,84+,85+,86?,87?,88-,89-,90+,91-,92-,93?,94?,95?,96?,97+,98+,99+,100+,101-,102-,103-,104?,105?,106+,107-,108-,109+,110+,111+,112-,113-,114-,115-,116-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EB06 PXLUWGAGIUKESR-CXTPBILHSA-N MNXM22896 3-methyl-decanoic acid C11H21O2 -1 185.2838 InChI=1S/C11H22O2/c1-3-4-5-6-7-8-10(2)9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/p-1 CCCCCCCC(C)CC([O-])=O lipidmaps:LMFA01020182 ZGDHFHMCRRTRAW-UHFFFAOYSA-M MNXM22897 6-hydroperoxy-4E,8Z,11Z,14Z-eicosatetraenoic acid C20H31O4 -1 335.4583 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(24-23)17-14-15-18-20(21)22/h6-7,9-10,12-14,17,19,23H,2-5,8,11,15-16,18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,17-14+ CCCCC\C=C/C\C=C/C\C=C/CC(OO)\C=C\CCC([O-])=O lipidmaps:LMFA03060044 MKUSCZSRMBCYHE-CVJUOOOLSA-M MNXM22898 Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4(NeuGcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C103H178N5O48 -3 2254.5218 InChI=1S/C103H181N5O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-71(125)107-59(60(119)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)54-143-95-85(135)83(133)87(68(51-113)146-95)149-97-86(136)93(156-103(100(141)142)46-62(121)74(105-57(4)117)92(155-103)80(130)67(50-112)152-102(99(139)140)45-63(122)75(108-72(126)53-115)91(154-102)78(128)65(124)48-110)88(69(52-114)147-97)150-94-76(106-58(5)118)89(151-96-84(134)82(132)79(129)66(49-111)145-96)81(131)70(148-94)55-144-101(98(137)138)44-61(120)73(104-56(3)116)90(153-101)77(127)64(123)47-109/h40,42,59-70,73-97,109-115,119-124,127-136H,6-39,41,43-55H2,1-5H3,(H,104,116)(H,105,117)(H,106,118)(H,107,125)(H,108,126)(H,137,138)(H,139,140)(H,141,142)/p-3/b42-40+/t59-,60+,61?,62?,63?,64+,65+,66?,67+,68?,69?,70?,73+,74+,75+,76?,77+,78+,79-,80+,81-,82-,83+,84?,85?,86?,87+,88-,89+,90?,91?,92?,93+,94-,95+,96-,97-,101+,102+,103-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CF06 NGAIWNMCXQAISA-DVSMOPBQSA-K MNXM22899 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C86H155N3O36 0 1807.1494 InChI=1S/C86H155N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-58(98)89-51(52(97)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)46-112-82-72(110)69(107)74(56(44-93)119-82)120-85-73(111)77(64(102)54(42-91)116-85)123-81-60(88-50(6)96)76(122-83-70(108)67(105)61(99)47(3)113-83)75(57(45-94)118-81)121-86-79(125-84-71(109)68(106)62(100)48(4)114-84)78(65(103)55(43-92)117-86)124-80-59(87-49(5)95)66(104)63(101)53(41-90)115-80/h37,39,47-48,51-57,59-86,90-94,97,99-111H,7-36,38,40-46H2,1-6H3,(H,87,95)(H,88,96)(H,89,98)/b39-37+/t47?,48?,51-,52+,53?,54?,55?,56?,57?,59?,60?,61+,62+,63-,64-,65-,66+,67?,68?,69+,70-,71-,72?,73?,74+,75+,76+,77-,78-,79?,80+,81-,82+,83+,84+,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BM04 SZSRTUKDKUDYAI-RPCYYMECSA-N MNXM22900 5,7-Dihydroxy-6-C-methylflavanone 7-xylosyl-(1->3)-xyloside C26H30O12 0 534.5092 InChI=1S/C26H30O12/c1-11-16(8-18-19(20(11)30)13(27)7-17(36-18)12-5-3-2-4-6-12)37-26-23(33)24(15(29)10-35-26)38-25-22(32)21(31)14(28)9-34-25/h2-6,8,14-15,17,21-26,28-33H,7,9-10H2,1H3/t14-,15-,17?,21+,22?,23?,24+,25+,26+/m1/s1 Cc1c(O)c2C(=O)CC(Oc2cc1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)C2O)C1O)c1ccccc1 lipidmaps:LMPK12140134 KOZCDRWEXYNWCQ-TYNRKKRISA-N MNXM22901 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C104H184N4O53 0 2338.5688 InChI=1S/C104H184N4O53/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-64(122)108-52(53(121)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)47-142-98-82(137)79(134)90(62(46-117)152-98)157-103-83(138)91(70(125)56(40-111)148-103)158-96-66(106-50(4)119)76(131)89(61(45-116)150-96)156-104-86(141)94(159-97-67(107-51(5)120)75(130)88(60(44-115)151-97)155-102-85(140)93(72(127)58(42-113)147-102)161-100-81(136)78(133)69(124)55(39-110)145-100)73(128)63(153-104)48-143-95-65(105-49(3)118)74(129)87(59(43-114)149-95)154-101-84(139)92(71(126)57(41-112)146-101)160-99-80(135)77(132)68(123)54(38-109)144-99/h34,36,52-63,65-104,109-117,121,123-141H,6-33,35,37-48H2,1-5H3,(H,105,118)(H,106,119)(H,107,120)(H,108,122)/b36-34+/t52-,53+,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68-,69-,70-,71-,72-,73-,74+,75+,76+,77-,78-,79+,80?,81?,82?,83?,84?,85?,86?,87+,88+,89+,90+,91-,92-,93-,94-,95+,96-,97-,98+,99-,100+,101-,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CO03 IXJMKVYDGQKZTB-XGBDXJCNSA-N MNXM22902 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C108H190N4O51 0 2360.6604 InChI=1S/C108H190N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(124)112-58(59(123)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)51-144-102-88(141)85(138)91(66(50-119)154-102)156-105-89(142)95(79(132)65(49-118)151-105)160-100-70(110-56(6)121)93(77(130)63(47-116)149-100)157-106-90(143)96(161-101-71(111-57(7)122)94(78(131)64(48-117)150-101)159-108-98(84(137)75(128)61(45-114)153-108)163-104-87(140)82(135)73(126)54(4)147-104)80(133)67(155-106)52-145-99-69(109-55(5)120)92(76(129)62(46-115)148-99)158-107-97(83(136)74(127)60(44-113)152-107)162-103-86(139)81(134)72(125)53(3)146-103/h22-23,40,42,53-54,58-67,69-108,113-119,123,125-143H,8-21,24-39,41,43-52H2,1-7H3,(H,109,120)(H,110,121)(H,111,122)(H,112,124)/b23-22-,42-40+/t53?,54?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72+,73+,74-,75-,76+,77+,78+,79-,80-,81?,82?,83-,84-,85+,86-,87-,88?,89?,90?,91+,92+,93+,94+,95-,96-,97?,98?,99+,100-,101-,102+,103+,104+,105-,106-,107-,108-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AZ07 KZJNBASTZZTRPL-WTONVDGXSA-N MNXM22903 5,3'-Dihydroxy-7,8,4'-trimethoxyflavanone C18H18O7 0 346.3313 InChI=1S/C18H18O7/c1-22-13-5-4-9(6-10(13)19)14-7-11(20)16-12(21)8-15(23-2)17(24-3)18(16)25-14/h4-6,8,14,19,21H,7H2,1-3H3 COc1ccc(cc1O)C1CC(=O)c2c(O)cc(OC)c(OC)c2O1 lipidmaps:LMPK12140673 MMTSVOIHKKKIHX-UHFFFAOYSA-N MNXM22904 campest-8(14)-en-3beta-ol C28H48O 0 400.6801 InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-22,24,26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,24-,26+,27+,28-/m1/s1 [H][C@@](C)(CC[C@@H](C)C(C)C)[C@@]1([H])CCC2=C3CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01030118 AWYDNKRGSOPYQB-ROULRKMPSA-N MNXM22905 7alpha-Hydroxy-3,12-dioxochol-4-en-24-oic Acid C24H33O5 -1 401.5164 InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-19,22,26H,4-9,11-12H2,1-3H3,(H,28,29)/p-1/t13-,16-,17+,18+,19-,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010416 NOJUFCRKPMOVKL-DCKHNJRBSA-M MNXM22906 7,10,13-Eicosatriynoic acid C20H27O2 -1 299.4277 InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-6,9,12,15-19H2,1H3,(H,21,22)/p-1 CCCCCCC#CCC#CCC#CCCCCCC([O-])=O lipidmaps:LMFA01030698 ZYRLCLLIRDCCSE-UHFFFAOYSA-M MNXM22907 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C91H160N5O41 -1 1980.2535 InChI=1S/C91H161N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(111)96-52(53(108)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-124-87-74(119)73(118)77(59(44-101)128-87)131-88-75(120)82(78(60(45-102)129-88)132-84-64(93-49(4)105)71(116)68(113)56(41-98)125-84)135-86-66(95-51(6)107)80(70(115)58(43-100)127-86)134-89-76(121)83(79(61(46-103)130-89)133-85-65(94-50(5)106)72(117)69(114)57(42-99)126-85)137-91(90(122)123)39-54(109)63(92-48(3)104)81(136-91)67(112)55(110)40-97/h35,37,52-61,63-89,97-103,108-110,112-121H,7-34,36,38-47H2,1-6H3,(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H,96,111)(H,122,123)/p-1/b37-35+/t52-,53+,54?,55+,56?,57?,58?,59?,60?,61?,63+,64?,65?,66?,67+,68-,69-,70+,71+,72+,73+,74?,75?,76?,77+,78-,79-,80+,81?,82+,83+,84-,85-,86-,87+,88-,89-,91-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DQ03 JTZHVSNAYCSLCJ-CYHLNDEMSA-M MNXM22908 5,3'-Dihydroxy-6,7,4'-trimethoxyflavanone C18H18O7 0 346.3313 InChI=1S/C18H18O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-6,8,13,19,21H,7H2,1-3H3 COc1ccc(cc1O)C1CC(=O)c2c(O)c(OC)c(OC)cc2O1 lipidmaps:LMPK12140626 PSQNZFFDWLQECV-UHFFFAOYSA-N MNXM22910 Fucalpha1-2Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505AX00 MNXM22911 3alpha,11beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17-,18+,20-,21-,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]12C lipidmaps:LMST04010372 ASTJGIPTRWBWLM-YNZHAXLHSA-M MNXM22912 24-methylene-cholest-5-en-3beta,19-diol C28H46O2 0 414.6636 InChI=1S/C28H46O2/c1-18(2)19(3)6-7-20(4)24-10-11-25-23-9-8-21-16-22(30)12-15-28(21,17-29)26(23)13-14-27(24,25)5/h8,18,20,22-26,29-30H,3,6-7,9-17H2,1-2,4-5H3/t20-,22+,23+,24-,25+,26+,27-,28-/m1/s1 [H][C@@](C)(CCC(=C)C(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(CO)[C@@]3([H])CC[C@]12C lipidmaps:LMST01031066 WOOKNJANWWBKHW-TURLQYGPSA-N MNXM22913 Fucalpha1-2Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C72H130N2O32 0 1535.7968 InChI=1S/C72H130N2O32/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(81)41(74-48(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-95-68-59(92)56(89)62(46(36-78)100-68)102-70-60(93)57(90)63(47(37-79)101-70)103-71-61(94)65(53(86)45(35-77)98-71)105-67-49(73-40(4)80)64(52(85)44(34-76)97-67)104-72-66(55(88)51(84)43(33-75)99-72)106-69-58(91)54(87)50(83)39(3)96-69/h29,31,39,41-47,49-72,75-79,81,83-94H,5-28,30,32-38H2,1-4H3,(H,73,80)(H,74,82)/b31-29+/t39?,41-,42+,43?,44?,45?,46?,47?,49?,50+,51-,52-,53-,54?,55-,56+,57+,58-,59?,60?,61?,62+,63-,64+,65-,66?,67-,68+,69+,70-,71-,72-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AI01 NQUSQNBGWFMOFP-VHJIDINDSA-N MNXM22914 Galalpha1-3Galalpha1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601CL00 MNXM22915 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galx1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6}Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C111H194N5O55 -1 2478.7291 InChI=1S/C111H195N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(132)116-58(59(129)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-152-104-89(147)86(144)95(68(50-124)161-104)165-107-90(148)97(78(136)62(44-118)155-107)167-102-73(114-56(6)127)82(140)92(66(48-122)159-102)163-106-88(146)85(143)77(135)69(162-106)52-153-101-72(113-55(5)126)81(139)94(65(47-121)158-101)166-109-100(169-105-87(145)84(142)75(133)53(3)154-105)99(80(138)64(46-120)157-109)168-103-74(115-57(7)128)83(141)93(67(49-123)160-103)164-108-91(149)98(79(137)63(45-119)156-108)171-111(110(150)151)42-60(130)71(112-54(4)125)96(170-111)76(134)61(131)43-117/h38,40,53,58-69,71-109,117-124,129-131,133-149H,8-37,39,41-52H2,1-7H3,(H,112,125)(H,113,126)(H,114,127)(H,115,128)(H,116,132)(H,150,151)/p-1/b40-38+/t53?,58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,68?,69?,71+,72?,73?,74?,75+,76+,77-,78-,79-,80-,81+,82+,83+,84?,85-,86+,87-,88?,89?,90?,91?,92+,93+,94+,95+,96?,97-,98-,99-,100?,101+,102-,103-,104+,105+,106-,107-,108-,109-,111-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FC04 APXGYCZUSWZOLG-CYTUFVSISA-M MNXM22916 2,4-dimethyl-2E-tetradecenoic acid C16H29O2 -1 253.4008 InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-14(2)13-15(3)16(17)18/h13-14H,4-12H2,1-3H3,(H,17,18)/p-1/b15-13+ CCCCCCCCCCC(C)\C=C(/C)C([O-])=O lipidmaps:LMFA01020133 NPIJNQJBRSVMRD-FYWRMAATSA-M MNXM22917 5,7-Dihydroxy-8,2'-dimethoxyflavanone C17H16O6 0 316.3053 InChI=1S/C17H16O6/c1-21-13-6-4-3-5-9(13)14-8-11(19)15-10(18)7-12(20)16(22-2)17(15)23-14/h3-7,14,18,20H,8H2,1-2H3 COc1ccccc1C1CC(=O)c2c(O)cc(O)c(OC)c2O1 lipidmaps:LMPK12140643 MHHPUBIEHKYLJL-UHFFFAOYSA-N MNXM22918 1,2-dihexadecanoyl-sn-glycero-3-phosphosulfocholine C39H77O8PS 0 737.063 InChI=1S/C39H77O8PS/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(40)44-35-37(36-46-48(42,43)45-33-34-49(3)4)47-39(41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3/t37-/m1/s1 [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[S+](C)C)OC(=O)CCCCCCCCCCCCCCC lipidmaps:LMGP00000050 BDQBLFGUSROMJZ-DIPNUNPCSA-N MNXM22919 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C72H132N2O27 0 1457.8157 InChI=1S/C72H132N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-52(81)74-46(47(80)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)43-92-69-62(90)60(88)65(51(42-78)97-69)98-71-63(91)66(56(84)49(40-76)94-71)100-68-53(73-45(4)79)57(85)64(50(41-77)96-68)99-72-67(59(87)55(83)48(39-75)95-72)101-70-61(89)58(86)54(82)44(3)93-70/h35,37,44,46-51,53-72,75-78,80,82-91H,5-34,36,38-43H2,1-4H3,(H,73,79)(H,74,81)/b37-35+/t44?,46-,47+,48?,49?,50?,51?,53?,54+,55-,56-,57+,58?,59-,60+,61-,62?,63?,64+,65+,66-,67?,68-,69+,70+,71-,72-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AD04 JFLDJTXIQWSQGP-YCJKPAQUSA-N MNXM22920 8,12-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,10-11H,2-5,8-9,12-17H2,1H3,(H,19,20)/p-1/b7-6+,11-10+ CCCCC\C=C\CC\C=C\CCCCCCC([O-])=O lipidmaps:LMFA01030337 FVIFMUSFIUXENC-MVQNEBOGSA-M MNXM22921 7Z,9Z,12Z-octadecatrienoic acid C18H29O2 -1 277.4222 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-12H,2-5,8,13-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,12-11- CCCCC\C=C/C\C=C/C=C\CCCCCC([O-])=O lipidmaps:LMFA01030346 RTILLKWKMLNKLK-NOVKEFSLSA-M MNXM22922 7-Hydroxyflavanone beta-D-glucopyranoside C21H22O8 0 402.3946 InChI=1S/C21H22O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-8,15,17-22,24-26H,9-10H2/t15-,17?,18+,19-,20?,21+/m0/s1 OCC1O[C@@H](Oc2ccc3C(=O)C[C@H](Oc3c2)c2ccccc2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12140006 HPMCYOSTTZQBAP-VYXTVWSRSA-N MNXM22923 Galbeta1-3(NeuAcalpha2-8NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C86H150N4O39 -2 1864.1157 InChI=1S/C86H152N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(103)90-50(51(99)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-118-80-72(112)69(109)75(57(43-94)121-80)125-82-73(113)70(110)74(58(44-95)122-82)124-79-63(89-49(5)98)76(126-81-71(111)68(108)65(105)55(41-92)120-81)67(107)59(123-79)46-119-85(83(114)115)38-52(100)62(88-48(4)97)78(128-85)66(106)56(42-93)127-86(84(116)117)39-53(101)61(87-47(3)96)77(129-86)64(104)54(102)40-91/h34,36,50-59,61-82,91-95,99-102,104-113H,6-33,35,37-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,103)(H,114,115)(H,116,117)/p-2/b36-34+/t50-,51+,52?,53?,54+,55?,56+,57?,58?,59?,61+,62+,63?,64+,65-,66+,67-,68-,69+,70+,71?,72?,73?,74-,75+,76+,77?,78?,79-,80+,81-,82-,85+,86+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@@H](CO)O[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GM03 HIUYQKNADYFKJF-ILMCCTSISA-L MNXM22924 2-bromo-nonanoic acid C9H16BrO2 -1 236.127 InChI=1S/C9H17BrO2/c1-2-3-4-5-6-7-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12)/p-1 CCCCCCCC(Br)C([O-])=O lipidmaps:LMFA01090025 MELJYLJLJXTLGX-UHFFFAOYSA-M MNXM22925 Fucalpha1-4GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C76H137N3O32 0 1604.9019 InChI=1S/C76H137N3O32/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(88)79-45(46(87)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-100-73-63(97)61(95)67(51(40-84)106-73)108-75-64(98)70(58(92)48(37-81)103-75)111-72-54(78-44(5)86)68(56(90)47(36-80)102-72)109-76-65(99)69(57(91)49(38-82)104-76)110-71-53(77-43(4)85)59(93)66(50(39-83)105-71)107-74-62(96)60(94)55(89)42(3)101-74/h32,34,42,45-51,53-76,80-84,87,89-99H,6-31,33,35-41H2,1-5H3,(H,77,85)(H,78,86)(H,79,88)/b34-32+/t42?,45-,46+,47?,48?,49?,50?,51?,53?,54?,55+,56+,57-,58-,59+,60?,61+,62-,63?,64?,65?,66+,67+,68+,69-,70-,71-,72-,73+,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AK02 JIGRPHYIUFCNLW-PQTLAZGZSA-N MNXM22926 3alpha-Hydroxy-5beta-chol-9(11)-en-24-oic Acid C24H37O3 -1 373.5493 InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h11,15-20,25H,4-10,12-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17-,18+,19-,20+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)C3=CC[C@]12C lipidmaps:LMST04010208 NAQKYJIFPBOOOQ-SGYHMBJRSA-M MNXM22927 3,5,7,9,11,13,15,17-Octaoxo-octadecanoyl-[acp] C18H19O9SR 0 CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] chebi:31099 MNXM22928 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-6(Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C112H197N5O52 0 2445.7649 InChI=1S/C112H197N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-72(131)117-61(62(130)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-150-107-92(147)89(144)98(70(53-125)160-107)164-110-93(148)99(80(135)65(48-120)155-110)166-105-76(116-60(7)129)86(141)96(69(52-124)159-105)163-111-94(149)100(167-106-75(115-59(6)128)85(140)95(68(51-123)158-106)162-109-91(146)88(143)79(134)64(47-119)154-109)82(137)71(161-111)55-151-103-74(114-58(5)127)84(139)97(67(50-122)157-103)165-112-102(169-108-90(145)87(142)77(132)56(3)152-108)101(81(136)66(49-121)156-112)168-104-73(113-57(4)126)83(138)78(133)63(46-118)153-104/h22-23,42,44,56,61-71,73-112,118-125,130,132-149H,8-21,24-41,43,45-55H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b23-22-,44-42+/t56?,61-,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77+,78-,79-,80-,81-,82-,83+,84+,85+,86+,87?,88-,89+,90-,91?,92?,93?,94?,95+,96+,97+,98+,99-,100-,101-,102?,103+,104-,105-,106-,107+,108+,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EI08 FYDCRPNOJMLDGI-XVSIZCQESA-N MNXM22929 11E,13Z-Hexadecadienal C16H28O 0 236.3929 InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,16H,2,7-15H2,1H3/b4-3-,6-5+ [H]C(=O)CCCCCCCCC\C=C\C=C/CC lipidmaps:LMFA06000201 ZTJGMVSDMQAJPE-DNVGVPOPSA-N MNXM22930 Cyanidin 3-(6'',6'''-di-p-coumarylsophoroside)-5-(6-malonylglucoside) C54H53O28 -1 1149.9824 InChI=1S/C54H54O28/c55-26-8-1-23(2-9-26)5-13-39(62)73-20-35-42(65)46(69)49(72)53(80-35)82-51-47(70)44(67)37(21-74-40(63)14-6-24-3-10-27(56)11-4-24)81-54(51)78-34-18-29-32(76-50(34)25-7-12-30(58)31(59)15-25)16-28(57)17-33(29)77-52-48(71)45(68)43(66)36(79-52)22-75-41(64)19-38(60)61/h1-18,35-37,42-49,51-54,65-72H,19-22H2,(H5-,55,56,57,58,59,60,61,62,63)/p-1/t35?,36?,37?,42-,43-,44-,45+,46?,47?,48?,49-,51?,52-,53+,54-/m1/s1 O[C@@H]1C(COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](OC2C(O)[C@H](O)C(COC(=O)\C=C\c3ccc(O)cc3)O[C@H]2Oc2cc3c(O[C@@H]4OC(COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)C4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)C1O lipidmaps:LMPK12010185 PCZHGSBVVNVEOC-WZQLTGJPSA-M MNXM22931 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C110H186N6O55 -4 2472.6632 InChI=1S/C110H190N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-74(137)116-60(61(129)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)53-156-100-87(145)86(144)90(71(51-122)159-100)162-102-89(147)98(171-110(106(154)155)45-65(133)78(114-58(6)127)96(169-110)84(142)70(50-121)165-108(104(150)151)43-63(131)76(112-56(4)125)94(167-108)81(139)67(135)47-118)91(72(52-123)160-102)163-99-79(115-59(7)128)92(85(143)73(161-99)54-157-107(103(148)149)42-62(130)75(111-55(3)124)93(166-107)80(138)66(134)46-117)164-101-88(146)97(83(141)69(49-120)158-101)170-109(105(152)153)44-64(132)77(113-57(5)126)95(168-109)82(140)68(136)48-119/h38,40,60-73,75-102,117-123,129-136,138-147H,8-37,39,41-54H2,1-7H3,(H,111,124)(H,112,125)(H,113,126)(H,114,127)(H,115,128)(H,116,137)(H,148,149)(H,150,151)(H,152,153)(H,154,155)/p-4/b40-38+/t60-,61+,62?,63?,64?,65?,66+,67+,68+,69?,70+,71?,72?,73?,75+,76+,77+,78+,79?,80+,81+,82+,83-,84+,85-,86+,87?,88?,89?,90+,91-,92+,93?,94?,95?,96?,97-,98+,99-,100+,101-,102-,107+,108+,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BJ04 URRFPPQDIJFUSL-VEPHBMQJSA-J MNXM22932 N-(3-(15-methyl-hexadecanoyloxy)-13-methyl-tetradecanoyl)-L-serine C37H70NO6 -1 624.9553 InChI=1S/C37H71NO6/c1-31(2)25-21-17-13-9-6-5-7-12-16-20-24-28-36(41)44-33(29-35(40)38-34(30-39)37(42)43)27-23-19-15-11-8-10-14-18-22-26-32(3)4/h31-34,39H,5-30H2,1-4H3,(H,38,40)(H,42,43)/p-1 [H]C(CO)(NC(=O)CC(CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C)C([O-])=O lipidmaps:LMFA00000005 WTGXHHUORCSXNB-UHFFFAOYSA-M MNXM22933 4-Methyloctan-1-ol C9H20O 0 144.2545 InChI=1S/C9H20O/c1-3-4-6-9(2)7-5-8-10/h9-10H,3-8H2,1-2H3 CCCCC(C)CCCO lipidmaps:LMFA05000129 MWWKESKJRHQWEF-UHFFFAOYSA-N MNXM22934 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C119H206N5O59 -1 2650.9076 InChI=1S/C119H207N5O59/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(141)124-62(63(138)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)55-162-111-92(155)89(152)98(71(52-131)172-111)174-115-94(157)106(84(147)67(48-127)166-115)181-109-77(122-60(7)136)102(177-112-90(153)87(150)79(142)56(3)163-112)99(72(53-132)170-109)175-116-95(158)104(82(145)68(49-128)167-116)179-108-76(121-59(6)135)86(149)97(70(51-130)169-108)173-114-93(156)105(83(146)66(47-126)165-114)180-110-78(123-61(8)137)103(178-113-91(154)88(151)80(143)57(4)164-113)100(73(54-133)171-110)176-117-96(159)107(85(148)69(50-129)168-117)183-119(118(160)161)45-64(139)75(120-58(5)134)101(182-119)81(144)65(140)46-125/h23-24,41,43,56-57,62-73,75-117,125-133,138-140,142-159H,9-22,25-40,42,44-55H2,1-8H3,(H,120,134)(H,121,135)(H,122,136)(H,123,137)(H,124,141)(H,160,161)/p-1/b24-23-,43-41+/t56?,57?,62-,63+,64?,65+,66?,67?,68?,69?,70?,71?,72?,73?,75+,76?,77?,78?,79+,80+,81+,82-,83-,84-,85-,86+,87?,88?,89+,90-,91-,92?,93?,94?,95?,96?,97+,98+,99+,100+,101?,102+,103+,104-,105-,106-,107-,108-,109-,110-,111+,112+,113+,114-,115-,116-,117-,119-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FV07 LEINXYGSCZGTEY-BZOBWBFXSA-M MNXM22935 Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-6(Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C132H231N5O71 0 3024.2374 InChI=1S/C132H231N5O71/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-76(154)137-62(63(153)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)54-181-123-103(177)98(172)111(74(53-148)195-123)199-129-105(179)113(86(160)67(46-141)188-129)203-120-78(134-59(6)150)92(166)108(72(51-146)192-120)198-130-106(180)114(89(163)75(196-130)55-182-119-77(133-58(5)149)90(164)109(70(49-144)191-119)200-131-117(207-124-99(173)94(168)81(155)56(3)183-124)115(87(161)68(47-142)189-131)205-126-101(175)96(170)83(157)64(43-138)185-126)204-122-79(135-60(7)151)91(165)107(71(50-145)193-122)197-128-104(178)112(85(159)66(45-140)187-128)202-121-80(136-61(8)152)93(167)110(73(52-147)194-121)201-132-118(208-125-100(174)95(169)82(156)57(4)184-125)116(88(162)69(48-143)190-132)206-127-102(176)97(171)84(158)65(44-139)186-127/h39,41,56-57,62-75,77-132,138-148,153,155-180H,9-38,40,42-55H2,1-8H3,(H,133,149)(H,134,150)(H,135,151)(H,136,152)(H,137,154)/b41-39+/t56?,57?,62-,63+,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,77?,78?,79?,80?,81+,82+,83-,84-,85-,86-,87-,88-,89-,90+,91+,92+,93+,94?,95?,96-,97-,98+,99-,100-,101?,102?,103?,104?,105?,106?,107+,108+,109+,110+,111+,112-,113-,114-,115-,116-,117?,118?,119+,120-,121-,122-,123+,124+,125+,126-,127-,128-,129-,130-,131-,132-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EP04 MSCCOSJZKWNPAG-BZOSYAEISA-N MNXM22936 10-hexadecenoic acid C16H29O2 -1 253.4008 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7H,2-5,8-15H2,1H3,(H,17,18)/p-1/b7-6+ CCCCC\C=C\CCCCCCCCC([O-])=O lipidmaps:LMFA01030260 HZJHNXIAYMADBX-VOTSOKGWSA-M MNXM22937 Fucalpha1-2Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C96H171N3O41 0 2023.3804 InChI=1S/C96H171N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-64(109)99-56(57(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-125-91-80(123)77(120)83(63(50-105)133-91)134-94-81(124)85(71(114)60(47-102)129-94)137-89-65(97-54(5)106)73(116)82(62(49-104)132-89)135-96-88(140-93-79(122)75(118)68(111)53(4)127-93)86(72(115)61(48-103)131-96)138-90-66(98-55(6)107)84(70(113)59(46-101)128-90)136-95-87(76(119)69(112)58(45-100)130-95)139-92-78(121)74(117)67(110)52(3)126-92/h21-22,41,43,52-53,56-63,65-96,100-105,108,110-124H,7-20,23-40,42,44-51H2,1-6H3,(H,97,106)(H,98,107)(H,99,109)/b22-21-,43-41+/t52?,53?,56-,57+,58?,59?,60?,61?,62?,63?,65?,66?,67+,68+,69-,70-,71-,72-,73+,74?,75?,76-,77+,78-,79-,80?,81?,82+,83+,84+,85-,86-,87?,88?,89-,90+,91+,92+,93+,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AI08 DSORILOXSBYDIW-OUMMODOHSA-N MNXM22938 Cyanidin 3-(6''-acetylglucoside)-5-glucoside C29H32O17 0 652.5542 InChI=1S/C29H32O17/c1-10(31)41-9-20-22(36)24(38)26(40)29(46-20)44-18-7-13-16(42-27(18)11-2-3-14(33)15(34)4-11)5-12(32)6-17(13)43-28-25(39)23(37)21(35)19(8-30)45-28/h2-7,19-26,28-30,35-40H,8-9H2,1H3,(H2-,32,33,34)/t19?,20?,21-,22-,23+,24?,25?,26?,28-,29-/m1/s1 CC(=O)OCC1O[C@@H](Oc2cc3c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)C(O)C(O)[C@@H]1O lipidmaps:LMPK12010152 KNXOTRWWJGESBI-JQFFPRLQSA-N MNXM22939 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C116H204N4O56 0 2550.8542 InChI=1S/C116H204N4O56/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-72(132)120-61(62(131)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)53-155-110-95(152)91(148)101(69(52-127)166-110)170-114-97(154)103(82(139)71(168-114)55-157-109-92(149)88(145)78(135)63(46-121)160-109)174-107-74(118-59(6)129)84(141)98(67(50-125)164-107)169-113-96(153)102(173-108-75(119-60(7)130)85(142)100(68(51-126)165-108)172-116-105(90(147)80(137)65(48-123)162-116)176-112-94(151)87(144)77(134)57(4)159-112)81(138)70(167-113)54-156-106-73(117-58(5)128)83(140)99(66(49-124)163-106)171-115-104(89(146)79(136)64(47-122)161-115)175-111-93(150)86(143)76(133)56(3)158-111/h22-23,42,44,56-57,61-71,73-116,121-127,131,133-154H,8-21,24-41,43,45-55H2,1-7H3,(H,117,128)(H,118,129)(H,119,130)(H,120,132)/b23-22-,44-42+/t56?,57?,61-,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76+,77+,78-,79-,80-,81-,82-,83+,84+,85+,86?,87?,88-,89-,90-,91+,92?,93-,94-,95?,96?,97?,98+,99+,100+,101+,102-,103-,104?,105?,106+,107-,108-,109+,110+,111+,112+,113-,114-,115-,116-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EC08 PHHGQMFRYMXZDD-MKIXLPOESA-N MNXM22940 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C106H187N5O53 0 2379.6207 InChI=1S/C106H187N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(126)111-54(55(125)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)48-145-101-84(140)82(138)92(64(47-120)155-101)160-105-86(142)94(74(130)59(42-115)151-105)162-98-68(108-51(4)122)78(134)89(61(44-117)152-98)157-103-85(141)93(73(129)58(41-114)149-103)161-99-69(109-52(5)123)80(136)91(63(46-119)153-99)159-106-88(144)96(76(132)65(156-106)49-146-97-67(107-50(3)121)77(133)71(127)56(39-112)147-97)163-100-70(110-53(6)124)79(135)90(62(45-118)154-100)158-104-87(143)95(75(131)60(43-116)150-104)164-102-83(139)81(137)72(128)57(40-113)148-102/h35,37,54-65,67-106,112-120,125,127-144H,7-34,36,38-49H2,1-6H3,(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,126)/b37-35+/t54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70?,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,81-,82+,83?,84?,85?,86?,87?,88?,89+,90+,91+,92+,93-,94-,95-,96-,97+,98-,99-,100-,101+,102+,103-,104-,105-,106-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BW03 MESLWFHATXOMHV-DFKAMLBSSA-N MNXM22941 4-methyl-decanoic acid C11H21O2 -1 185.2838 InChI=1S/C11H22O2/c1-3-4-5-6-7-10(2)8-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/p-1 CCCCCCC(C)CCC([O-])=O lipidmaps:LMFA01020183 NODQTVSOELONGZ-UHFFFAOYSA-M MNXM22942 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505CA00 MNXM22944 NeuGcalpha2-8NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C90H156N4O41 -2 1950.2049 InChI=1S/C90H158N4O41/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-62(108)92-52(53(104)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)50-124-84-74(117)73(116)78(61(47-100)128-84)130-85-75(118)81(69(112)57(43-96)125-85)131-83-67(91-51(3)103)72(115)77(60(46-99)127-83)129-86-76(119)82(70(113)58(44-97)126-86)135-90(88(122)123)41-55(106)66(94-64(110)49-102)80(134-90)71(114)59(45-98)132-89(87(120)121)40-54(105)65(93-63(109)48-101)79(133-89)68(111)56(107)42-95/h18-19,36,38,52-61,65-86,95-102,104-107,111-119H,4-17,20-35,37,39-50H2,1-3H3,(H,91,103)(H,92,108)(H,93,109)(H,94,110)(H,120,121)(H,122,123)/p-2/b19-18-,38-36+/t52-,53+,54?,55?,56+,57?,58?,59+,60?,61?,65+,66+,67?,68+,69-,70-,71+,72+,73+,74?,75?,76?,77+,78+,79?,80?,81-,82-,83-,84+,85-,86-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FG07 AUJFBXWTYXKLCO-JEDBDBKYSA-L MNXM22945 Pulchellidin 3-glucoside C22H22O12 0 478.4029 InChI=1S/C22H22O12/c1-31-13-4-9(24)5-14-10(13)6-15(21(32-14)8-2-11(25)17(27)12(26)3-8)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/t16?,18-,19?,20?,22-/m1/s1 COc1cc([O-])cc2[o+]c(c(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)cc12)-c1cc(O)c(O)c(O)c1 lipidmaps:LMPK12010413 AXHJFMYMJAQWDM-BMSZIAFZSA-N MNXM22946 5,7,2',4'-Tetrahydroxy-3,6,8,5'-tetramethoxyflavone C19H17O10 -1 405.3328 InChI=1S/C19H18O10/c1-25-10-5-7(8(20)6-9(10)21)15-18(27-3)13(23)11-12(22)17(26-2)14(24)19(28-4)16(11)29-15/h5-6,20-22,24H,1-4H3/p-1 COc1cc(c(O)cc1O)-c1oc2c(OC)c([O-])c(OC)c(O)c2c(=O)c1OC lipidmaps:LMPK12113380 NUGKYQJOORMNRT-UHFFFAOYSA-M MNXM22947 2E,4E,6E,11Z-octadecatetraenoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8,12-17H,2-6,9-11H2,1H3,(H,19,20)/p-1/b8-7-,13-12+,15-14+,17-16+ CCCCCC\C=C/CCC\C=C\C=C\C=C\C([O-])=O lipidmaps:LMFA01030813 JDMHAZURDKGOJZ-JOOTUHJOSA-M MNXM22948 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C93H163N4O40 -1 1977.2927 InChI=1S/C93H164N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(109)97-55(56(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-124-88-77(119)75(117)80(61(47-101)130-88)132-90-78(120)84(72(114)63(131-90)50-125-86-66(95-53(5)104)73(115)70(112)59(45-99)127-86)135-87-67(96-54(6)105)83(81(62(48-102)129-87)133-89-76(118)74(116)68(110)51(3)126-89)134-91-79(121)85(71(113)60(46-100)128-91)137-93(92(122)123)43-57(107)65(94-52(4)103)82(136-93)69(111)58(108)44-98/h21-22,39,41,51,55-63,65-91,98-102,106-108,110-121H,7-20,23-38,40,42-50H2,1-6H3,(H,94,103)(H,95,104)(H,96,105)(H,97,109)(H,122,123)/p-1/b22-21-,41-39+/t51?,55-,56+,57?,58+,59?,60?,61?,62?,63?,65+,66?,67?,68+,69+,70+,71-,72-,73+,74?,75+,76-,77?,78?,79?,80+,81+,82?,83+,84-,85-,86+,87-,88+,89+,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DM07 FAIBVKOTPGWNFA-ZYQVEYDNSA-M MNXM22949 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C114H200N6O57 0 2566.8138 InChI=1S/C114H200N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-70(136)120-58(59(135)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)50-156-109-91(152)89(150)98(68(49-129)167-109)171-112-93(154)100(80(141)63(44-124)162-112)174-107-74(118-56(7)133)86(147)96(66(47-127)165-107)170-113-94(155)101(82(143)69(168-113)51-157-104-73(117-55(6)132)85(146)95(65(46-126)164-104)169-111-92(153)99(79(140)62(43-123)161-111)173-105-71(115-53(4)130)83(144)77(138)60(41-121)159-105)175-108-75(119-57(8)134)87(148)97(67(48-128)166-108)172-114-103(177-110-90(151)88(149)76(137)52(3)158-110)102(81(142)64(45-125)163-114)176-106-72(116-54(5)131)84(145)78(139)61(42-122)160-106/h37,39,52,58-69,71-114,121-129,135,137-155H,9-36,38,40-51H2,1-8H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,136)/b39-37+/t52?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75?,76+,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88?,89+,90-,91?,92?,93?,94?,95+,96+,97+,98+,99-,100-,101-,102-,103?,104+,105-,106-,107-,108-,109+,110+,111-,112-,113-,114-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DY03 HVFXNECTHDVQNH-JLCQIYBXSA-N MNXM22950 5-decynoic acid C10H15O2 -1 167.2254 InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-4,7-9H2,1H3,(H,11,12)/p-1 CCCCC#CCCCC([O-])=O lipidmaps:LMFA01030459 JPJPEWLGJVCQDS-UHFFFAOYSA-M MNXM22951 6,7-Dimethoxy-3',4'-methylenedioxyisoflavanone C18H16O6 0 328.316 InChI=1S/C18H16O6/c1-20-15-6-11-14(7-16(15)21-2)22-8-12(18(11)19)10-3-4-13-17(5-10)24-9-23-13/h3-7,12H,8-9H2,1-2H3 COc1cc2OCC(C(=O)c2cc1OC)c1ccc2OCOc2c1 lipidmaps:LMPK12050472 QPCUKMJMYZFGRX-UHFFFAOYSA-N MNXM22952 3beta,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oic acid C27H45O5 -1 449.6437 InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16?,17+,18+,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030063 CNWPIIOQKZNXBB-XTZASNGSSA-M MNXM22954 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C102H179N5O52 0 2307.515 InChI=1S/C102H179N5O52/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-52(120)51(107-62(121)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)44-140-97-81(136)79(134)88(60(43-115)150-97)154-100-83(138)90(71(126)56(39-111)145-100)157-95-65(105-49(6)118)75(130)86(58(41-113)148-95)153-101-84(139)91(158-96-66(106-50(7)119)76(131)87(59(42-114)149-96)155-102-92(78(133)69(124)54(37-109)146-102)159-98-80(135)77(132)67(122)46(3)142-98)72(127)61(151-101)45-141-93-64(104-48(5)117)74(129)85(57(40-112)147-93)152-99-82(137)89(70(125)55(38-110)144-99)156-94-63(103-47(4)116)73(128)68(123)53(36-108)143-94/h32,34,46,51-61,63-102,108-115,120,122-139H,8-31,33,35-45H2,1-7H3,(H,103,116)(H,104,117)(H,105,118)(H,106,119)(H,107,121)/b34-32+/t46?,51-,52+,53?,54?,55?,56?,57?,58?,59?,60?,61?,63?,64?,65?,66?,67+,68-,69-,70-,71-,72-,73+,74+,75+,76+,77?,78-,79+,80-,81?,82?,83?,84?,85+,86+,87+,88+,89-,90-,91-,92?,93+,94-,95-,96-,97+,98+,99-,100-,101-,102-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EG01 MTRIWPWALDTYJZ-QNWMTFDCSA-N MNXM22955 cholest-8(14)-en-3beta-ol C27H46O 0 386.6535 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23,25,28H,6-17H2,1-5H3/t19-,20+,21+,23-,25+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CCC2=C3CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01010097 ONYPIMNXSARKFQ-NFTYELEKSA-N MNXM22956 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C114H202N4O56 0 2524.8169 InChI=1S/C114H202N4O56/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(130)118-59(60(129)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)51-153-108-93(150)89(146)99(67(50-125)164-108)168-112-95(152)101(80(137)69(166-112)53-155-107-90(147)86(143)76(133)61(44-119)158-107)172-105-72(116-57(6)127)82(139)96(65(48-123)162-105)167-111-94(151)100(171-106-73(117-58(7)128)83(140)98(66(49-124)163-106)170-114-103(88(145)78(135)63(46-121)160-114)174-110-92(149)85(142)75(132)55(4)157-110)79(136)68(165-111)52-154-104-71(115-56(5)126)81(138)97(64(47-122)161-104)169-113-102(87(144)77(134)62(45-120)159-113)173-109-91(148)84(141)74(131)54(3)156-109/h40,42,54-55,59-69,71-114,119-125,129,131-152H,8-39,41,43-53H2,1-7H3,(H,115,126)(H,116,127)(H,117,128)(H,118,130)/b42-40+/t54?,55?,59-,60+,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74+,75+,76-,77-,78-,79-,80-,81+,82+,83+,84?,85?,86-,87-,88-,89+,90?,91-,92-,93?,94?,95?,96+,97+,98+,99+,100-,101-,102?,103?,104+,105-,106-,107+,108+,109+,110+,111-,112-,113-,114-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EC05 XHVYRCKRAYVMJX-RHZVLXHQSA-N MNXM22957 11-hydroxy-tetradecanoic acid C14H27O3 -1 243.3629 InChI=1S/C14H28O3/c1-2-10-13(15)11-8-6-4-3-5-7-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 CCCC(O)CCCCCCCCCC([O-])=O lipidmaps:LMFA01050174 DMCZWEUMVOFXBT-UHFFFAOYSA-M MNXM22958 3beta-Hydroxychola-5,16-dien-24-oic Acid C24H35O3 -1 371.5334 InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,7,15,17-18,20-21,25H,4,6,8-14H2,1-3H3,(H,26,27)/p-1/t15-,17+,18+,20+,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)C1=CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010436 DEQAPBOSYFPJKQ-IMRKFHMDSA-M MNXM22960 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C114H194N6O55 -4 2528.7696 InChI=1S/C114H198N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-78(141)120-64(65(134)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)58-160-104-91(149)90(148)94(76(56-127)163-104)165-106-93(151)102(175-114(110(158)159)49-69(138)82(118-62(6)132)100(173-114)89(147)75(55-126)169-112(108(154)155)47-67(136)80(116-60(4)130)98(171-112)85(143)71(140)51-122)95(77(57-128)164-106)166-103-83(119-63(7)133)96(86(144)72(52-123)161-103)167-105-92(150)101(87(145)73(53-124)162-105)174-113(109(156)157)48-68(137)81(117-61(5)131)99(172-113)88(146)74(54-125)168-111(107(152)153)46-66(135)79(115-59(3)129)97(170-111)84(142)70(139)50-121/h42,44,64-77,79-106,121-128,134-140,142-151H,8-41,43,45-58H2,1-7H3,(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,141)(H,152,153)(H,154,155)(H,156,157)(H,158,159)/p-4/b44-42+/t64-,65+,66?,67?,68?,69?,70+,71+,72?,73?,74+,75+,76?,77?,79+,80+,81+,82+,83?,84+,85+,86-,87-,88+,89+,90+,91?,92?,93?,94+,95-,96+,97?,98?,99?,100?,101-,102+,103-,104+,105-,106-,111+,112+,113-,114-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AV06 ZUGYWYZGCLPXQF-ZEIVFKSJSA-J MNXM22961 6'',6''-Dimethylpyrano[2'',3'':6',5']-2'-hydroxy-3,4,4'-trimethoxychalcone C23H24O6 0 396.4331 InChI=1S/C23H24O6/c1-23(2)11-10-15-19(27-4)13-17(25)21(22(15)29-23)16(24)8-6-14-7-9-18(26-3)20(12-14)28-5/h6-13,25H,1-5H3/b8-6+ COc1ccc(\C=C\C(=O)c2c(O)cc(OC)c3C=CC(C)(C)Oc23)cc1OC lipidmaps:LMPK12120314 MYVVQLOQHTYUSA-SOFGYWHQSA-N MNXM22962 11,13-dimethoxy-12-hydroxy-9-octadecenoic acid C20H37O5 -1 357.5053 InChI=1S/C20H38O5/c1-4-5-11-14-17(24-2)20(23)18(25-3)15-12-9-7-6-8-10-13-16-19(21)22/h12,15,17-18,20,23H,4-11,13-14,16H2,1-3H3,(H,21,22)/p-1/b15-12+ CCCCCC(OC)C(O)C(OC)\C=C\CCCCCCCC([O-])=O lipidmaps:LMFA01080003 MQWZCHDMBWJFTK-NTCAYCPXSA-M MNXM22963 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C83H148N3O35 -1 1748.0629 InChI=1S/C83H149N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(97)86-50(51(94)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-110-78-68(105)66(103)71(56(44-90)115-78)116-80-69(106)75(63(100)54(42-88)112-80)119-77-60(85-49(5)93)74(72(57(45-91)114-77)117-79-67(104)65(102)61(98)47(3)111-79)118-81-70(107)76(64(101)55(43-89)113-81)121-83(82(108)109)40-52(95)59(84-48(4)92)73(120-83)62(99)53(96)41-87/h36,38,47,50-57,59-81,87-91,94-96,98-107H,6-35,37,39-46H2,1-5H3,(H,84,92)(H,85,93)(H,86,97)(H,108,109)/p-1/b38-36+/t47?,50-,51+,52?,53+,54?,55?,56?,57?,59+,60?,61+,62+,63-,64-,65?,66+,67-,68?,69?,70?,71+,72+,73?,74+,75-,76-,77-,78+,79+,80-,81-,83-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DL04 RTYNBVWGPSVUDX-SRKOPQGXSA-M MNXM22966 GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C68H123N3O28 0 1430.7075 InChI=1S/C68H123N3O28/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(79)41(71-48(80)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-90-66-57(87)56(86)60(47(37-76)95-66)96-67-58(88)63(54(84)45(35-74)93-67)99-65-50(70-40(4)78)61(52(82)44(34-73)92-65)97-68-59(89)62(53(83)46(36-75)94-68)98-64-49(69-39(3)77)55(85)51(81)43(33-72)91-64/h29,31,41-47,49-68,72-76,79,81-89H,5-28,30,32-38H2,1-4H3,(H,69,77)(H,70,78)(H,71,80)/b31-29+/t41-,42+,43?,44?,45?,46?,47?,49?,50?,51+,52+,53-,54-,55+,56+,57?,58?,59?,60+,61+,62-,63-,64-,65-,66+,67-,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AJ01 TVRJYVWZASCEKN-KVNTYVGUSA-N MNXM22967 10,12,14-octadecatrienoic acid C18H29O2 -1 277.4222 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-9H,2-3,10-17H2,1H3,(H,19,20)/p-1/b5-4+,7-6+,9-8+ CCCC=CC=CC=CCCCCCCCCC([O-])=O lipidmaps:LMFA01030154 PGJFZEZVGMGXJZ-ZAJAATJQSA-M MNXM22968 Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0504AW00 MNXM22969 Delphinidin 3-(6-malonylglucoside)-3',5'-di-(6-p-coumaroylglucoside) C54H52O29 -2 1164.9744 InChI=1S/C54H54O29/c55-25-7-1-22(2-8-25)5-11-38(61)74-19-34-42(65)45(68)48(71)52(81-34)78-31-13-24(14-32(41(31)64)79-53-49(72)46(69)43(66)35(82-53)20-75-39(62)12-6-23-3-9-26(56)10-4-23)51-33(17-28-29(58)15-27(57)16-30(28)77-51)80-54-50(73)47(70)44(67)36(83-54)21-76-40(63)18-37(59)60/h1-17,34-36,42-50,52-54,65-73H,18-21H2,(H5-,55,56,57,58,59,60,61,62,64)/p-2/t34?,35?,36?,42-,43-,44-,45+,46+,47+,48?,49?,50?,52-,53-,54-/m1/s1 O[C@@H]1C(COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2cc(O[C@@H]3OC(COC(=O)\C=C\c4ccc(O)cc4)[C@@H](O)[C@H](O)C3O)c(O)c(O[C@@H]3OC(COC(=O)\C=C\c4ccc(O)cc4)[C@@H](O)[C@H](O)C3O)c2)C(O)[C@H]1O lipidmaps:LMPK12010328 KKECMUABAZRPGE-IFWALOOPSA-L MNXM22970 4,8,12,16-eicosatetraenoic acid C20H31O2 -1 303.4595 InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h4-5,8-9,12-13,16-17H,2-3,6-7,10-11,14-15,18-19H2,1H3,(H,21,22)/p-1/b5-4+,9-8+,13-12+,17-16+ CCC\C=C\CC\C=C\CC\C=C\CC\C=C\CCC([O-])=O lipidmaps:LMFA01030173 QSMHRTSIMKYDTO-FFIJXKSSSA-M MNXM22971 12Z-heneicosenoic acid C21H39O2 -1 323.5337 InChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h9-10H,2-8,11-20H2,1H3,(H,22,23)/p-1/b10-9- CCCCCCCC\C=C/CCCCCCCCCCC([O-])=O lipidmaps:LMFA01030398 VXCUECWODRDENC-KTKRTIGZSA-M MNXM22972 2R-hydroxy-pentadecanoic acid C15H29O3 -1 257.3895 InChI=1S/C15H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18/h14,16H,2-13H2,1H3,(H,17,18)/p-1/t14-/m1/s1 CCCCCCCCCCCCC[C@@H](O)C([O-])=O lipidmaps:LMFA01050318 NKASEPJANRVKDD-CQSZACIVSA-M MNXM22973 GlcNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C60H110N2O23 0 1227.515 InChI=1S/C60H110N2O23/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(68)38(62-44(69)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-78-58-51(75)49(73)54(42(34-65)81-58)83-59-52(76)50(74)55(43(35-66)82-59)84-60-53(77)56(47(71)41(33-64)80-60)85-57-45(61-37(3)67)48(72)46(70)40(32-63)79-57/h28,30,38-43,45-60,63-66,68,70-77H,4-27,29,31-36H2,1-3H3,(H,61,67)(H,62,69)/b30-28+/t38-,39+,40?,41?,42?,43?,45?,46+,47-,48+,49+,50+,51?,52?,53?,54+,55-,56-,57-,58+,59-,60-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AS01 BLRBAJXLYBVISP-FMCPYWONSA-N MNXM22974 2',4'-Dihydroxychalcone NA NA sabiork:28862 MNXM22975 GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C108H191N5O52 0 2391.6744 InChI=1S/C108H191N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-68(127)113-57(58(126)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)50-146-103-87(142)85(140)94(66(49-121)156-103)160-106-89(144)96(77(132)62(45-117)151-106)163-101-71(111-55(6)124)82(137)92(65(48-120)154-101)159-107-90(145)97(164-102-72(112-56(7)125)81(136)91(64(47-119)155-102)158-105-88(143)95(76(131)61(44-116)150-105)162-100-69(109-53(4)122)79(134)74(129)59(42-114)149-100)78(133)67(157-107)51-147-99-70(110-54(5)123)80(135)93(63(46-118)153-99)161-108-98(84(139)75(130)60(43-115)152-108)165-104-86(141)83(138)73(128)52(3)148-104/h38,40,52,57-67,69-108,114-121,126,128-145H,8-37,39,41-51H2,1-7H3,(H,109,122)(H,110,123)(H,111,124)(H,112,125)(H,113,127)/b40-38+/t52?,57-,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73+,74-,75-,76-,77-,78-,79+,80+,81+,82+,83?,84-,85+,86-,87?,88?,89?,90?,91+,92+,93+,94+,95-,96-,97-,98?,99+,100+,101-,102-,103+,104+,105-,106-,107-,108-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EF04 UVQKNHRMTOPIKN-FIKWAXCASA-N MNXM22976 2',4'-Dihydroxy-5,6-methylenedioxy-2-phenylbenzofuran C15H10O5 0 270.2369 InChI=1S/C15H10O5/c16-9-1-2-10(11(17)5-9)13-3-8-4-14-15(19-7-18-14)6-12(8)20-13/h1-6,16-17H,7H2 Oc1ccc(-c2cc3cc4OCOc4cc3o2)c(O)c1 lipidmaps:LMPK12160041 UACAJEAOMACMMU-UHFFFAOYSA-N MNXM22977 UDP-3-(3R-hydroxy-tetradecanoyl)-alphaD-glucosamine C29H50N3O18P2 -1 790.6647 InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-1/t17-,18?,19-,22?,23?,24-,25+,26-,27-,28-/m1/s1 CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1C([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@@H](O)C2O)n2ccc(=O)[nH]c2=O)OC(CO)[C@H]1O lipidmaps:LMSL01010001 ZFPNNOXCEDQJQS-YVZQRBIDSA-M MNXM22978 GalNAcalpha1-3GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C97H172N5O41 -1 2064.413 InChI=1S/C97H173N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(117)102-58(59(114)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-130-93-80(125)79(124)83(66(51-108)135-93)137-95-82(127)89(143-97(96(128)129)45-60(115)69(98-54(3)110)87(142-97)73(118)61(116)46-103)84(67(52-109)136-95)138-91-72(101-57(6)113)86(76(121)64(49-106)132-91)140-94-81(126)88(77(122)65(50-107)134-94)141-92-71(100-56(5)112)85(75(120)63(48-105)133-92)139-90-70(99-55(4)111)78(123)74(119)62(47-104)131-90/h41,43,58-67,69-95,103-109,114-116,118-127H,7-40,42,44-53H2,1-6H3,(H,98,110)(H,99,111)(H,100,112)(H,101,113)(H,102,117)(H,128,129)/p-1/b43-41+/t58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,69+,70?,71?,72?,73+,74-,75-,76-,77-,78+,79+,80?,81?,82?,83+,84-,85+,86+,87?,88-,89+,90+,91-,92-,93+,94-,95-,97-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CP06 ONKLLCANDNNXSF-AOOLCNGLSA-M MNXM22979 5,7,8-Trihydroxyflavone 5-glucoside C21H19O10 -1 431.3701 InChI=1S/C21H20O10/c22-8-14-17(26)18(27)19(28)21(31-14)30-13-7-11(24)16(25)20-15(13)10(23)6-12(29-20)9-4-2-1-3-5-9/h1-7,14,17-19,21-22,24-28H,8H2/p-1/t14?,17-,18+,19?,21-/m1/s1 OCC1O[C@@H](Oc2cc([O-])c(O)c3oc(cc(=O)c23)-c2ccccc2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12111325 WRNOCNYTWGRQMW-UYXDZXSSSA-M MNXM22980 hexadecyl pentacosanoate C41H82O2 0 607.0886 InChI=1S/C41H82O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41(42)43-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3 CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC lipidmaps:LMFA07010008 RKQZBMBKAGLDEB-UHFFFAOYSA-N MNXM22981 5,3'-Dihydroxy-6,7,4',5'-tetramethoxyflavanone C19H20O8 0 376.3573 InChI=1S/C19H20O8/c1-23-14-6-9(5-11(21)18(14)25-3)12-7-10(20)16-13(27-12)8-15(24-2)19(26-4)17(16)22/h5-6,8,12,21-22H,7H2,1-4H3 COc1cc(cc(O)c1OC)C1CC(=O)c2c(O)c(OC)c(OC)cc2O1 lipidmaps:LMPK12140638 ABIJRPKPVBZTCW-UHFFFAOYSA-N MNXM22982 4,6,4'-Trihydroxyaurone 6-rhamnoside C21H20O9 0 416.3781 InChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(28-9)29-12-7-13(23)16-14(8-12)30-15(18(16)25)6-10-2-4-11(22)5-3-10/h2-9,17,19-24,26-27H,1H3/t9?,17-,19-,20?,21-/m0/s1 CC1O[C@@H](Oc2cc3OC(=Cc4ccc(O)cc4)C(=O)c3c(O)c2)C(O)[C@@H](O)[C@H]1O lipidmaps:LMPK12130027 ZWKNCUQZWIAEDC-GAJXILFFSA-N MNXM22983 5-Hydroxy-6,7,3',4'-tetramethoxyflavanone C19H20O7 0 360.3579 InChI=1S/C19H20O7/c1-22-12-6-5-10(7-14(12)23-2)13-8-11(20)17-15(26-13)9-16(24-3)19(25-4)18(17)21/h5-7,9,13,21H,8H2,1-4H3 COc1ccc(cc1OC)C1CC(=O)c2c(O)c(OC)c(OC)cc2O1 lipidmaps:LMPK12140631 SUPFYYVLYHYYGM-UHFFFAOYSA-N MNXM22984 NeuAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601GW00 MNXM22985 Pelargonidin 3-sophoroside-7-glucoside C33H40O20 0 756.6587 InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)47-13-5-15(38)14-7-17(29(48-16(14)6-13)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/t18?,19?,20?,21-,22-,23-,24+,25?,26?,27?,28-,30?,31-,32+,33-/m1/s1 OCC1O[C@@H](OC2C(O)[C@H](O)C(CO)O[C@H]2Oc2cc3c([O-])cc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)C(O)[C@@H]1O lipidmaps:LMPK12010028 BJOPHLFZGFZTLP-UOVHCIAHSA-N MNXM22986 Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C68H127NO23 0 1326.7289 InChI=1S/C68H127NO23/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-52(75)69-46(47(74)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)45-85-65-59(82)56(79)62(50(43-72)88-65)90-67-60(83)57(80)63(51(44-73)89-67)91-68-61(84)64(54(77)49(42-71)87-68)92-66-58(81)55(78)53(76)48(41-70)86-66/h37,39,46-51,53-68,70-74,76-84H,3-36,38,40-45H2,1-2H3,(H,69,75)/b39-37+/t46-,47+,48?,49?,50?,51?,53-,54-,55-,56+,57+,58?,59?,60?,61?,62+,63-,64-,65+,66+,67-,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AL06 CTSXCHFFPRHAPR-MXEHOKTCSA-N MNXM22987 (6E)-(8S)-8,25-dihydroxy-9,10-seco-4,6,10(19)-cholestatrien-3-one C27H42O3 0 414.6206 InChI=1S/C27H42O3/c1-19-9-10-22(28)18-21(19)13-17-27(30)16-7-15-26(5)23(11-12-24(26)27)20(2)8-6-14-25(3,4)29/h13,17-18,20,23-24,29-30H,1,6-12,14-16H2,2-5H3/b17-13+/t20-,23-,24-,26-,27+/m1/s1 [H][C@@](C)(CCCC(C)(C)O)[C@@]1([H])CC[C@]2([H])[C@]1(C)CCC[C@]2(O)\C=C\C1=CC(=O)CCC1=C lipidmaps:LMST03020166 CIYNDEHOHLAUJG-BBMMVLKRSA-N MNXM22988 GalNAcbeta1-3Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C88H157N3O37 0 1849.1861 InChI=1S/C88H157N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)70(109)77(58(46-96)121-84)124-86-74(113)71(110)76(59(47-97)122-86)123-83-62(90-51(5)99)78(65(104)55(43-93)118-83)125-88-81(128-85-72(111)69(108)63(102)49(3)116-85)80(67(106)57(45-95)120-88)127-87-75(114)79(66(105)56(44-94)119-87)126-82-61(89-50(4)98)68(107)64(103)54(42-92)117-82/h20-21,38,40,49,52-59,61-88,92-97,100,102-114H,6-19,22-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b21-20-,40-38+/t49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67-,68+,69?,70+,71+,72-,73?,74?,75?,76-,77+,78+,79-,80-,81?,82-,83-,84+,85+,86-,87+,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AL07 OBVCWPRRILLRTD-PIBSQYTLSA-N MNXM22989 Galbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C74H134N2O28 0 1499.8524 InChI=1S/C74H134N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-63(92)61(90)66(53(44-81)100-71)101-73-64(93)68(58(87)51(42-79)98-73)103-70-55(75-46(3)82)67(57(86)50(41-78)96-70)102-74-65(94)69(59(88)52(43-80)99-74)104-72-62(91)60(89)56(85)49(40-77)97-72/h18-19,36,38,47-53,55-74,77-81,83,85-94H,4-17,20-35,37,39-45H2,1-3H3,(H,75,82)(H,76,84)/b19-18-,38-36+/t47-,48+,49?,50?,51?,52?,53?,55?,56-,57+,58-,59-,60-,61+,62?,63?,64?,65?,66+,67+,68-,69-,70-,71+,72-,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AQ07 DBFUREGVSQXLQN-TUAIKENHSA-N MNXM22990 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C93H163N4O41 -1 1993.2921 InChI=1S/C93H164N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(111)97-54(55(108)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-125-88-75(119)74(118)81(63(49-104)131-88)134-90-77(121)84(70(114)59(45-100)127-90)136-86-66(95-52(4)106)72(116)79(61(47-102)129-86)132-89-76(120)83(69(113)58(44-99)126-89)135-87-67(96-53(5)107)73(117)80(62(48-103)130-87)133-91-78(122)85(71(115)60(46-101)128-91)138-93(92(123)124)42-56(109)65(94-51(3)105)82(137-93)68(112)57(110)43-98/h20-21,38,40,54-63,65-91,98-104,108-110,112-122H,6-19,22-37,39,41-50H2,1-5H3,(H,94,105)(H,95,106)(H,96,107)(H,97,111)(H,123,124)/p-1/b21-20-,40-38+/t54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70-,71-,72+,73+,74+,75?,76?,77?,78?,79+,80+,81+,82?,83-,84-,85-,86-,87-,88+,89-,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EI07 GLWQJCICZCHEIY-JYJRKGTLSA-M MNXM22991 3,12-Dioxo-5beta-cholan-24-oic Acid C24H35O4 -1 387.5328 InChI=1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-20H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,17+,18-,19+,20+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010138 XNTYYYINMGRBQW-ZEZONBOOSA-M MNXM22992 5alpha-Cholestane-3alpha,7alpha,16alpha,26-tetrol C27H48O4 0 436.6676 InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)25-23(31)14-21-24-20(9-11-27(21,25)4)26(3)10-8-19(29)12-18(26)13-22(24)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+/m1/s1 [H][C@@](C)(CCCC(C)CO)[C@@]1([H])[C@H](O)C[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04030002 NHNHDZACHWAKJW-PMBIVPNISA-N MNXM22993 1-(10-methyl-hexadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine C42H78NO7P 0 740.045 InChI=1S/C42H78NO7P/c1-3-4-5-14-19-33(2)20-15-10-6-7-12-17-22-40(44)48-31-35(32-50-51(45,46)49-29-27-43)47-28-18-13-9-8-11-16-21-34-23-24-38-39(30-34)42-37-26-25-36(37)41(38)42/h33-39,41-42H,3-32,43H2,1-2H3,(H,45,46)/t33?,34?,35-,36?,37?,38?,39?,41?,42?/m1/s1 [H][C@@](COC(=O)CCCCCCCCC(C)CCCCCC)(COP([O-])(=O)OCC[NH3+])OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGP02080004 YJJPBYINJUEKTN-XTQDDKKMSA-N MNXM22994 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C101H176N5O46 -1 2196.4846 InChI=1S/C101H177N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(121)106-57(58(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-137-96-82(131)81(130)87(66(50-113)144-96)147-98-84(133)91(150-97-83(132)90(76(125)63(47-110)141-97)149-95-72(105-56(6)117)88(75(124)62(46-109)140-95)148-94-70(103-54(4)115)79(128)74(123)61(45-108)139-94)78(127)67(145-98)52-138-93-71(104-55(5)116)80(129)86(65(49-112)143-93)146-99-85(134)92(77(126)64(48-111)142-99)152-101(100(135)136)43-59(119)69(102-53(3)114)89(151-101)73(122)60(120)44-107/h21-22,39,41,57-67,69-99,107-113,118-120,122-134H,7-20,23-38,40,42-52H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,117)(H,106,121)(H,135,136)/p-1/b22-21-,41-39+/t57-,58+,59?,60+,61?,62?,63?,64?,65?,66?,67?,69+,70?,71?,72?,73+,74-,75-,76-,77-,78-,79+,80+,81+,82?,83?,84?,85?,86+,87+,88+,89?,90-,91-,92-,93+,94+,95-,96+,97+,98-,99-,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GP07 FOUVKPVAQRYELQ-QQBAWBAJSA-M MNXM22995 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C115H202N5O57 -1 2566.8342 InChI=1S/C115H203N5O57/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-73(137)119-60(61(134)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)55-158-108-91(151)89(149)99(71(53-129)167-108)172-111-92(152)101(81(141)65(47-123)162-111)173-106-77(117-58(4)132)86(146)97(69(51-127)165-106)170-112-94(154)103(84(144)72(168-112)56-159-105-76(116-57(3)131)85(145)96(68(50-126)164-105)169-110-93(153)102(82(142)66(48-124)161-110)175-109-90(150)88(148)80(140)64(46-122)160-109)174-107-78(118-59(5)133)87(147)98(70(52-128)166-107)171-113-95(155)104(83(143)67(49-125)163-113)177-115(114(156)157)44-62(135)75(120-74(138)54-130)100(176-115)79(139)63(136)45-121/h40,42,60-72,75-113,121-130,134-136,139-155H,6-39,41,43-56H2,1-5H3,(H,116,131)(H,117,132)(H,118,133)(H,119,137)(H,120,138)(H,156,157)/p-1/b42-40+/t60-,61+,62?,63+,64?,65?,66?,67?,68?,69?,70?,71?,72?,75+,76?,77?,78?,79+,80-,81-,82-,83-,84-,85+,86+,87+,88-,89+,90?,91?,92?,93?,94?,95?,96+,97+,98+,99+,100?,101-,102-,103-,104-,105+,106-,107-,108+,109-,110-,111-,112-,113-,115-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(=O)CO)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GU06 YSYYKJSEGFSAAY-WLARYASWSA-M MNXM22996 24Z-ethylidene-cholest-5-en-3-ol C29H48O 0 412.6908 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23?,24+,25-,26+,27+,28+,29-/m1/s1 [H][C@@](C)(CC\C(=C\C)C(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4CC(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01040121 OSELKOCHBMDKEJ-HRKULPSGSA-N MNXM22997 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C110H193N5O52 0 2417.7117 InChI=1S/C110H193N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(129)115-59(60(128)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-148-105-90(145)87(142)96(68(51-123)158-105)162-108-91(146)97(78(133)63(46-118)153-108)164-103-73(113-57(6)126)83(138)94(66(49-121)156-103)161-109-92(147)98(80(135)69(159-109)53-149-101-72(112-56(5)125)82(137)93(65(48-120)155-101)160-107-89(144)86(141)77(132)62(45-117)152-107)165-104-74(114-58(7)127)84(139)95(67(50-122)157-104)163-110-100(167-106-88(143)85(140)75(130)54(3)150-106)99(79(134)64(47-119)154-110)166-102-71(111-55(4)124)81(136)76(131)61(44-116)151-102/h22-23,40,42,54,59-69,71-110,116-123,128,130-147H,8-21,24-39,41,43-53H2,1-7H3,(H,111,124)(H,112,125)(H,113,126)(H,114,127)(H,115,129)/b23-22-,42-40+/t54?,59-,60+,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75+,76-,77-,78-,79-,80-,81+,82+,83+,84+,85?,86-,87+,88-,89?,90?,91?,92?,93+,94+,95+,96+,97-,98-,99-,100?,101+,102-,103-,104-,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EE07 DXYKRWDQRKAFHW-MZSMBKLKSA-N MNXM22998 Galbeta1-4GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C80H143N3O37 0 1738.9893 InChI=1S/C80H143N3O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(92)44(83-52(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-107-76-65(104)62(101)69(50(38-88)114-76)116-79-66(105)73(58(97)47(35-85)110-79)120-75-54(82-43(5)91)71(70(51(39-89)113-75)117-77-63(102)60(99)55(94)41(3)108-77)118-80-67(106)72(57(96)48(36-86)111-80)119-74-53(81-42(4)90)59(98)68(49(37-87)112-74)115-78-64(103)61(100)56(95)46(34-84)109-78/h30,32,41,44-51,53-80,84-89,92,94-106H,6-29,31,33-40H2,1-5H3,(H,81,90)(H,82,91)(H,83,93)/b32-30+/t41?,44-,45+,46?,47?,48?,49?,50?,51?,53?,54?,55+,56-,57-,58-,59+,60?,61-,62+,63-,64?,65?,66?,67?,68+,69+,70+,71+,72-,73-,74-,75-,76+,77+,78-,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BD01 MUVPYFHUUQILSI-QEFHYACWSA-N MNXM22999 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid C12H14O5 -2 238.2377 InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)/p-2 CCCc1oc(CCC([O-])=O)c(C([O-])=O)c1C chebi:41254 WMCQWXZMVIETAO-UHFFFAOYSA-L MNXM23000 9-Methoxy-7-phenyl-5H-furo[3,2-g][1]benzopyran-5-one C18H12O4 0 292.2855 InChI=1S/C18H12O4/c1-20-18-16-12(7-8-21-16)9-13-14(19)10-15(22-17(13)18)11-5-3-2-4-6-11/h2-10H,1H3 COc1c2occc2cc2c1oc(cc2=O)-c1ccccc1 lipidmaps:LMPK12110073 GXSJXEFHFQTQND-UHFFFAOYSA-N MNXM23001 3beta,7alpha-Dihydroxychol-4-en-24-oic Acid C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,16-20,22,25-26H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010216 HCXLGXVBNGIUAC-YCBRVCGJSA-M MNXM23002 2,6-dimethyl-undecanoic acid C13H25O2 -1 213.3369 InChI=1S/C13H26O2/c1-4-5-6-8-11(2)9-7-10-12(3)13(14)15/h11-12H,4-10H2,1-3H3,(H,14,15)/p-1 CCCCCC(C)CCCC(C)C([O-])=O lipidmaps:LMFA01020034 IWXDJEKSYPEGNS-UHFFFAOYSA-M MNXM23003 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C87H155N4O36 -1 1833.1673 InChI=1S/C87H156N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(104)91-53(54(101)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-116-83-72(111)71(110)76(60(47-96)120-83)123-84-73(112)79(68(107)58(45-94)118-84)125-82-65(90-52(5)100)70(109)75(59(46-95)119-82)122-85-74(113)80(77(61(48-97)121-85)124-81-64(89-51(4)99)69(108)67(106)57(44-93)117-81)127-87(86(114)115)42-55(102)63(88-50(3)98)78(126-87)66(105)56(103)43-92/h38,40,53-61,63-85,92-97,101-103,105-113H,6-37,39,41-49H2,1-5H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,114,115)/p-1/b40-38+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65?,66+,67-,68-,69+,70+,71+,72?,73?,74?,75+,76+,77-,78?,79-,80+,81-,82-,83+,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FI05 JHCTXWMANSLLSK-CGTYGTRASA-M MNXM23004 Galalpha1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C94H164N4O44 -2 2054.3095 InChI=1S/C94H166N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(113)98-53(54(109)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)49-129-87-76(122)74(120)79(62(47-104)133-87)135-90-78(124)85(142-94(92(127)128)41-56(111)66(96-51(4)107)83(141-94)72(118)61(46-103)139-93(91(125)126)40-55(110)65(95-50(3)106)82(140-93)68(114)57(112)42-99)80(63(48-105)134-90)136-86-67(97-52(5)108)81(70(116)59(44-101)130-86)137-89-77(123)84(71(117)60(45-102)132-89)138-88-75(121)73(119)69(115)58(43-100)131-88/h36,38,53-63,65-90,99-105,109-112,114-124H,6-35,37,39-49H2,1-5H3,(H,95,106)(H,96,107)(H,97,108)(H,98,113)(H,125,126)(H,127,128)/p-2/b38-36+/t53-,54+,55?,56?,57+,58?,59?,60?,61+,62?,63?,65+,66+,67?,68+,69-,70-,71-,72+,73-,74+,75?,76?,77?,78?,79+,80-,81+,82?,83?,84-,85+,86-,87+,88+,89-,90-,93+,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BH04 KQRHVPCGUJDUAP-YWADMCFTSA-L MNXM23005 N-(2-isopropyl-5Z,8Z,11Z,14Z-eicosatetraenoyl)-ethanolamine C25H43NO2 0 389.6144 InChI=1S/C25H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(23(2)3)25(28)26-21-22-27/h8-9,11-12,14-15,17-18,23-24,27H,4-7,10,13,16,19-22H2,1-3H3,(H,26,28)/b9-8-,12-11-,15-14-,18-17- CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(C(C)C)C(=O)NCCO lipidmaps:LMFA08040019 HRUFJXCYLZUGDU-GKFVBPDJSA-N MNXM23006 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C86H155N3O36 0 1807.1494 InChI=1S/C86H155N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-58(98)89-51(52(97)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)46-112-82-72(110)69(107)74(56(44-93)119-82)120-85-73(111)77(64(102)54(42-91)116-85)123-81-60(88-50(6)96)76(75(57(45-94)118-81)121-83-70(108)67(105)61(99)47(3)113-83)122-86-79(125-84-71(109)68(106)62(100)48(4)114-84)78(65(103)55(43-92)117-86)124-80-59(87-49(5)95)66(104)63(101)53(41-90)115-80/h37,39,47-48,51-57,59-86,90-94,97,99-111H,7-36,38,40-46H2,1-6H3,(H,87,95)(H,88,96)(H,89,98)/b39-37+/t47?,48?,51-,52+,53?,54?,55?,56?,57?,59?,60?,61+,62+,63-,64-,65-,66+,67?,68?,69+,70-,71-,72?,73?,74+,75+,76+,77-,78-,79?,80+,81-,82+,83+,84+,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AH04 CNXUDNDTBVQRGI-RPCYYMECSA-N MNXM23007 3,7-dimethyl-2-octenoic acid C10H17O2 -1 169.2413 InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)/p-1/b9-7+ CC(C)CCC\C(C)=C\C([O-])=O lipidmaps:LMFA01020105 BQQFWOQXMICUGN-VQHVLOKHSA-M MNXM23008 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C110H196N4O51 0 2390.7294 InChI=1S/C110H196N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(126)114-60(61(125)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)53-146-104-90(143)87(140)96(68(52-121)156-104)159-107-91(144)97(78(131)64(48-117)150-107)162-102-72(112-58(6)123)81(134)93(66(50-119)154-102)158-108-92(145)98(163-103-73(113-59(7)124)82(135)95(67(51-120)155-103)161-110-100(86(139)77(130)63(47-116)152-110)165-106-89(142)84(137)75(128)56(4)149-106)79(132)69(157-108)54-147-101-71(111-57(5)122)80(133)94(65(49-118)153-101)160-109-99(85(138)76(129)62(46-115)151-109)164-105-88(141)83(136)74(127)55(3)148-105/h42,44,55-56,60-69,71-110,115-121,125,127-145H,8-41,43,45-54H2,1-7H3,(H,111,122)(H,112,123)(H,113,124)(H,114,126)/b44-42+/t55?,56?,60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74+,75+,76-,77-,78-,79-,80+,81+,82+,83?,84?,85-,86-,87+,88-,89-,90?,91?,92?,93+,94+,95+,96+,97-,98-,99?,100?,101+,102-,103-,104+,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AR06 VOIRLNKHIATPHM-ZBZHPJCJSA-N MNXM23009 GlcNAcbeta1-4Manbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C64H118N2O18 0 1203.6243 InChI=1S/C64H118N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-52(72)66-47(48(71)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)45-79-63-58(77)56(75)61(50(43-68)81-63)84-64-59(78)57(76)60(51(44-69)82-64)83-62-53(65-46(3)70)55(74)54(73)49(42-67)80-62/h18-19,38,40,47-51,53-64,67-69,71,73-78H,4-17,20-37,39,41-45H2,1-3H3,(H,65,70)(H,66,72)/b19-18-,40-38+/t47-,48+,49?,50?,51?,53?,54+,55+,56+,57+,58?,59?,60+,61+,62-,63+,64-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0508AA08 RLUQFQOWDXKFCR-WJSIRJATSA-N MNXM23010 Galalpha1-3(Fucalpha1-2)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C60H111NO22 0 1198.5168 InChI=1S/C60H111NO22/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(66)61-39(40(65)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-76-57-53(75)50(72)54(43(36-64)80-57)81-60-56(83-58-51(73)48(70)45(67)38(3)77-58)55(47(69)42(35-63)79-60)82-59-52(74)49(71)46(68)41(34-62)78-59/h30,32,38-43,45-60,62-65,67-75H,4-29,31,33-37H2,1-3H3,(H,61,66)/b32-30+/t38?,39-,40+,41?,42?,43?,45+,46-,47-,48?,49-,50+,51-,52?,53?,54+,55-,56?,57+,58+,59+,60-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DI02 QAFLQAYNBCGVDI-YRTUMBLASA-N MNXM23011 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C82H147N3O36 0 1751.0431 InChI=1S/C82H147N3O36/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-54(94)85-47(48(93)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)42-108-78-68(106)65(103)70(52(40-89)115-78)116-81-69(107)73(60(98)50(38-87)112-81)119-77-56(84-46(6)92)72(71(53(41-90)114-77)117-79-66(104)63(101)57(95)43(3)109-79)118-82-75(121-80-67(105)64(102)58(96)44(4)110-80)74(61(99)51(39-88)113-82)120-76-55(83-45(5)91)62(100)59(97)49(37-86)111-76/h33,35,43-44,47-53,55-82,86-90,93,95-107H,7-32,34,36-42H2,1-6H3,(H,83,91)(H,84,92)(H,85,94)/b35-33+/t43?,44?,47-,48+,49?,50?,51?,52?,53?,55?,56?,57+,58+,59-,60-,61-,62+,63?,64?,65+,66-,67-,68?,69?,70+,71+,72+,73-,74-,75?,76+,77-,78+,79+,80+,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AH02 HGWLGRPNNZTXDN-IMYWCUIHSA-N MNXM23012 14-Methyl-8Z-hexadecen-1-ol C17H34O 0 254.4513 InChI=1S/C17H34O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,17-18H,3-4,6,8-16H2,1-2H3/b7-5- CCC(C)CCCC\C=C/CCCCCCCO lipidmaps:LMFA05000203 QRFJDYPDABYWFH-ALCCZGGFSA-N MNXM23013 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C118H207N5O56 0 2591.9061 InChI=1S/C118H207N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-74(137)123-63(64(136)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)55-158-112-96(155)93(152)100(72(54-131)169-112)171-115-97(156)103(85(144)69(51-128)165-115)175-110-77(121-61(7)134)101(83(142)67(49-126)163-110)173-116-98(157)104(87(146)73(170-116)56-159-108-76(120-60(6)133)89(148)99(71(53-130)168-108)172-117-106(92(151)82(141)66(48-125)166-117)178-113-94(153)90(149)79(138)57(3)160-113)176-111-78(122-62(8)135)102(84(143)68(50-127)164-111)174-118-107(179-114-95(154)91(150)80(139)58(4)161-114)105(86(145)70(52-129)167-118)177-109-75(119-59(5)132)88(147)81(140)65(47-124)162-109/h23-24,43,45,57-58,63-73,75-118,124-131,136,138-157H,9-22,25-42,44,46-56H2,1-8H3,(H,119,132)(H,120,133)(H,121,134)(H,122,135)(H,123,137)/b24-23-,45-43+/t57?,58?,63-,64+,65?,66?,67?,68?,69?,70?,71?,72?,73?,75?,76?,77?,78?,79+,80+,81-,82-,83+,84+,85-,86-,87-,88+,89+,90?,91?,92-,93+,94-,95-,96?,97?,98?,99+,100+,101+,102+,103-,104-,105-,106?,107?,108+,109+,110-,111-,112+,113+,114+,115-,116-,117-,118-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BP08 KJEOUOMJYAHNPT-ZPKHIHHJSA-N MNXM23014 methyl 6,8-epidioxy-5,15-dihydroperoxy-9,11,13-eicosatrienoate C21H34O8 0 414.4899 InChI=1S/C21H34O8/c1-3-4-7-11-17(26-23)12-8-5-6-9-13-18-16-20(29-28-18)19(27-24)14-10-15-21(22)25-2/h5-6,8-9,12-13,17-20,23-24H,3-4,7,10-11,14-16H2,1-2H3/b6-5+,12-8+,13-9+ CCCCCC(OO)\C=C\C=C\C=C\C1CC(OO1)C(CCCC(=O)OC)OO lipidmaps:LMFA03050014 AWZPWRYFAAHRSV-NABOWOGOSA-N MNXM23015 10Z,14Z-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,8-9H,2-3,6-7,10-17H2,1H3,(H,19,20)/p-1/b5-4-,9-8- CCC\C=C/CC\C=C/CCCCCCCCC([O-])=O lipidmaps:LMFA01030298 BLVGMDACRQJPKY-WPAMCMATSA-M MNXM23016 Fucalpha2-3Galbeta1-3GalNAcbeta1-4Galalpha1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0502BM00 MNXM23017 Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C74H133N3O33 0 1592.8481 InChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(86)42(77-50(87)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-99-71-61(96)59(94)66(49(38-83)105-71)108-74-63(98)68(55(90)46(35-80)102-74)110-70-52(76-41(4)85)57(92)65(48(37-82)104-70)107-73-62(97)67(54(89)45(34-79)101-73)109-69-51(75-40(3)84)56(91)64(47(36-81)103-69)106-72-60(95)58(93)53(88)44(33-78)100-72/h29,31,42-49,51-74,78-83,86,88-98H,5-28,30,32-39H2,1-4H3,(H,75,84)(H,76,85)(H,77,87)/b31-29+/t42-,43+,44?,45?,46?,47?,48?,49?,51?,52?,53-,54-,55-,56+,57+,58-,59+,60?,61?,62?,63?,64+,65+,66+,67-,68-,69-,70-,71+,72-,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AL01 JMOLXLPUOHEOFJ-MSDBLWBPSA-N MNXM23018 16-heptadecynoic acid C17H29O2 -1 265.4115 InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h1H,3-16H2,(H,18,19)/p-1 [O-]C(=O)CCCCCCCCCCCCCCC#C lipidmaps:LMFA01030487 RNSFDLGSPZXGGP-UHFFFAOYSA-M MNXM23019 Fucalpha1-2Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C96H168N4O43 -2 2066.3632 InChI=1S/C96H170N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(114)100-56(57(110)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-130-89-79(124)77(122)81(64(49-105)134-89)136-91-80(125)86(143-96(94(128)129)44-59(112)68(98-54(5)108)85(142-96)74(119)63(48-104)140-95(93(126)127)43-58(111)67(97-53(4)107)84(141-95)71(116)60(113)45-101)82(65(50-106)135-91)137-88-69(99-55(6)109)83(73(118)62(47-103)132-88)138-92-87(76(121)72(117)61(46-102)133-92)139-90-78(123)75(120)70(115)52(3)131-90/h39,41,52,56-65,67-92,101-106,110-113,115-125H,7-38,40,42-51H2,1-6H3,(H,97,107)(H,98,108)(H,99,109)(H,100,114)(H,126,127)(H,128,129)/p-2/b41-39+/t52?,56-,57+,58?,59?,60+,61?,62?,63+,64?,65?,67+,68+,69?,70+,71+,72-,73-,74+,75?,76-,77+,78-,79?,80?,81+,82-,83+,84?,85?,86+,87?,88-,89+,90+,91-,92-,95+,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BI05 HYYORUJWRCPGCV-DENIXEDHSA-L MNXM23020 9-oxo-2E-decenoic acid C10H15O3 -1 183.2248 InChI=1S/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h6,8H,2-5,7H2,1H3,(H,12,13)/p-1/b8-6+ CC(=O)CCCCC\C=C\C([O-])=O lipidmaps:LMFA01060082 INJRDZMWIAYEMM-SOFGYWHQSA-M MNXM23021 4'-Geranyloxy-4,2'-dihydroxychalcone C25H27O4 -1 391.48 InChI=1S/C25H28O4/c1-18(2)5-4-6-19(3)15-16-29-22-12-13-23(25(28)17-22)24(27)14-9-20-7-10-21(26)11-8-20/h5,7-15,17,26,28H,4,6,16H2,1-3H3/p-1/b14-9+,19-15+ CC(C)=CCC\C(C)=C\COc1ccc(C(=O)\C=C\c2ccc(O)cc2)c([O-])c1 lipidmaps:LMPK12120052 YGNHPWQWWZLUBY-UHGDPLQBSA-M MNXM23022 9,14-dimethylpentadecanoic acid C17H33O2 -1 269.4433 InChI=1S/C17H34O2/c1-15(2)11-9-10-13-16(3)12-7-5-4-6-8-14-17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19)/p-1 CC(C)CCCCC(C)CCCCCCCC([O-])=O lipidmaps:LMFA01020281 HOTWXTNEUCIUPL-UHFFFAOYSA-M MNXM23024 Malvidin 3-gentiotrioside C35H43O22 -1 815.7033 InChI=1S/C35H44O22/c1-49-16-3-11(4-17(50-2)22(16)39)32-18(7-13-14(38)5-12(37)6-15(13)53-32)54-35-31(48)28(45)25(42)21(57-35)10-52-34-30(47)27(44)24(41)20(56-34)9-51-33-29(46)26(43)23(40)19(8-36)55-33/h3-7,19-21,23-31,33-36,40-48H,8-10H2,1-2H3,(H2-,37,38,39)/p-1/t19?,20?,21?,23-,24-,25-,26+,27+,28?,29?,30?,31?,33-,34-,35-/m1/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc([O-])c2cc1O[C@@H]1OC(CO[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)C2O)[C@@H](O)C(O)C1O lipidmaps:LMPK12010378 YTQFIHOOVHFWQQ-ITZOZGBQSA-M MNXM23025 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C112H198N4O55 0 2480.7643 InChI=1S/C112H198N4O55/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-68(129)116-58(59(128)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)51-150-105-88(146)83(141)92(64(47-121)161-105)162-110-89(147)99(76(134)61(44-118)155-110)169-103-70(114-56(7)126)97(167-107-85(143)80(138)73(131)53(4)152-107)94(66(49-123)159-103)164-112-91(149)101(78(136)63(46-120)157-112)171-104-71(115-57(8)127)98(168-108-86(144)81(139)74(132)54(5)153-108)95(67(50-124)160-104)165-111-90(148)100(77(135)62(45-119)156-111)170-102-69(113-55(6)125)96(166-106-84(142)79(137)72(130)52(3)151-106)93(65(48-122)158-102)163-109-87(145)82(140)75(133)60(43-117)154-109/h39,41,52-54,58-67,69-112,117-124,128,130-149H,9-38,40,42-51H2,1-8H3,(H,113,125)(H,114,126)(H,115,127)(H,116,129)/b41-39+/t52?,53?,54?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72+,73+,74+,75-,76-,77-,78-,79?,80?,81?,82-,83+,84-,85-,86-,87?,88?,89?,90?,91?,92+,93+,94+,95+,96+,97+,98+,99-,100-,101-,102-,103-,104-,105+,106+,107+,108+,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BB04 IARMJBYSEWKIOR-IRTFWJTGSA-N MNXM23026 3beta,5alpha,9alpha-trihydroxycholesta-7,14-dien-6-one C27H42O4 0 430.62 InChI=1S/C27H42O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h10,15,17-20,28,30-31H,6-9,11-14,16H2,1-5H3/t18-,19+,20-,24-,25-,26-,27+/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC=C2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C lipidmaps:LMST01010261 LWZRFRLSISCLQC-LOVAIWNMSA-N MNXM23027 Galbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601DC00 MNXM23028 GalNAcbeta1-3(GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C72H131N3O28 0 1486.8138 InChI=1S/C72H131N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(84)75-45(46(83)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-94-70-61(91)59(89)64(49(39-78)97-70)100-71-62(92)60(90)65(50(40-79)98-71)101-72-63(93)67(103-69-54(74-44(4)82)58(88)56(86)48(38-77)96-69)66(51(41-80)99-72)102-68-53(73-43(3)81)57(87)55(85)47(37-76)95-68/h33,35,45-51,53-72,76-80,83,85-93H,5-32,34,36-42H2,1-4H3,(H,73,81)(H,74,82)(H,75,84)/b35-33+/t45-,46+,47?,48?,49?,50?,51?,53?,54?,55-,56-,57+,58+,59+,60+,61?,62?,63?,64+,65-,66-,67+,68-,69-,70+,71-,72-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BC03 BWLJZMUIZOVFPJ-XEUSJSMBSA-N MNXM23029 3',4'-Methylenedioxy-[2'',3'':7,8]furanoflavanone C18H12O5 0 308.2849 InChI=1S/C18H12O5/c19-13-8-16(10-1-3-15-17(7-10)22-9-21-15)23-18-11(13)2-4-14-12(18)5-6-20-14/h1-7,16H,8-9H2 O=C1CC(Oc2c1ccc1occc21)c1ccc2OCOc2c1 lipidmaps:LMPK12140068 SXFFQMAXCHJUIA-UHFFFAOYSA-N MNXM23030 4,14-dimethyl-octadecanoic acid C20H39O2 -1 311.523 InChI=1S/C20H40O2/c1-4-5-13-18(2)14-11-9-7-6-8-10-12-15-19(3)16-17-20(21)22/h18-19H,4-17H2,1-3H3,(H,21,22)/p-1 CCCCC(C)CCCCCCCCCC(C)CCC([O-])=O lipidmaps:LMFA01020049 FGNSVLSYJYYWPY-UHFFFAOYSA-M MNXM23031 KDNalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C75H135N2O31 -1 1560.8697 InChI=1S/C75H136N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-54(86)77-46(47(83)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)43-99-71-64(95)62(93)67(52(42-81)103-71)106-73-65(96)68(59(90)50(40-79)101-73)107-70-55(76-45(3)82)60(91)66(51(41-80)102-70)105-72-63(94)61(92)58(89)53(104-72)44-100-75(74(97)98)38-48(84)56(87)69(108-75)57(88)49(85)39-78/h34,36,46-53,55-73,78-81,83-85,87-96H,4-33,35,37-44H2,1-3H3,(H,76,82)(H,77,86)(H,97,98)/p-1/b36-34+/t46-,47+,48?,49+,50?,51?,52?,53?,55?,56+,57+,58-,59-,60+,61-,62+,63?,64?,65?,66+,67+,68-,69?,70-,71+,72-,73-,75+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GG04 KKZPPEVYMZJHML-CQAMIVFVSA-M MNXM23032 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C92H160N4O39 -2 1946.2593 InChI=1S/C92H162N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(110)96-56(57(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-124-86-76(117)75(116)79(65(51-102)128-86)129-87-77(118)83(72(113)62(48-99)126-87)131-85-69(95-55(5)105)80(71(112)61(47-98)125-85)130-88-78(119)84(73(114)63(49-100)127-88)135-92(90(122)123)45-59(108)68(94-54(4)104)82(134-92)74(115)64(50-101)132-91(89(120)121)44-58(107)67(93-53(3)103)81(133-91)70(111)60(109)46-97/h20-21,40,42,56-65,67-88,97-102,106-109,111-119H,6-19,22-39,41,43-52H2,1-5H3,(H,93,103)(H,94,104)(H,95,105)(H,96,110)(H,120,121)(H,122,123)/p-2/b21-20-,42-40+/t56-,57+,58?,59?,60+,61?,62?,63?,64+,65?,67+,68+,69?,70+,71+,72-,73-,74+,75+,76?,77?,78?,79+,80+,81?,82?,83-,84-,85-,86+,87-,88-,91+,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DT08 QLJBVGHKHBSOSQ-UGDLGOHTSA-L MNXM23033 3alpha,7alpha,11alpha-Trihydroxy-12-oxo-5beta-cholan-24-oic Acid C24H37O6 -1 421.5475 InChI=1S/C24H38O6/c1-12(4-7-18(27)28)15-5-6-16-19-17(26)11-13-10-14(25)8-9-23(13,2)20(19)21(29)22(30)24(15,16)3/h12-17,19-21,25-26,29H,4-11H2,1-3H3,(H,27,28)/p-1/t12-,13+,14-,15-,16+,17-,19-,20-,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])[C@H](O)C(=O)[C@]12C lipidmaps:LMST04010415 DUHZPNGFRJKFOH-DCZNNHDUSA-M MNXM23034 2-Methylenebutan-1-ol C5H10O 0 86.1323 InChI=1S/C5H10O/c1-3-5(2)4-6/h6H,2-4H2,1H3 CCC(=C)CO lipidmaps:LMFA05000105 JKLUVCHKXQJGIG-UHFFFAOYSA-N MNXM23035 Galalpha1-3(NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C93H163N4O41 -1 1993.2921 InChI=1S/C93H164N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(110)97-54(55(107)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-125-88-77(120)75(118)81(61(47-102)130-88)134-90-78(121)84(136-89-76(119)74(117)70(113)59(45-100)128-89)71(114)63(132-90)50-126-86-67(96-53(5)106)73(116)80(60(46-101)129-86)133-91-79(122)85(82(62(48-103)131-91)135-87-66(95-52(4)105)72(115)69(112)58(44-99)127-87)138-93(92(123)124)42-56(108)65(94-51(3)104)83(137-93)68(111)57(109)43-98/h20-21,38,40,54-63,65-91,98-103,107-109,111-122H,6-19,22-37,39,41-50H2,1-5H3,(H,94,104)(H,95,105)(H,96,106)(H,97,110)(H,123,124)/p-1/b21-20-,40-38+/t54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70-,71-,72+,73+,74-,75+,76?,77?,78?,79?,80+,81+,82-,83?,84-,85+,86+,87-,88+,89+,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GR07 HVGIKJRNBCUJNS-WTSMJPKISA-M MNXM23037 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C81H143N4O36 -1 1749.0079 InChI=1S/C81H144N4O36/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(98)85-47(48(95)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-110-77-66(105)65(104)70(54(41-90)114-77)117-78-67(106)73(62(101)52(39-88)112-78)119-76-59(84-46(5)94)64(103)69(53(40-89)113-76)116-79-68(107)74(71(55(42-91)115-79)118-75-58(83-45(4)93)63(102)61(100)51(38-87)111-75)121-81(80(108)109)36-49(96)57(82-44(3)92)72(120-81)60(99)50(97)37-86/h32,34,47-55,57-79,86-91,95-97,99-107H,6-31,33,35-43H2,1-5H3,(H,82,92)(H,83,93)(H,84,94)(H,85,98)(H,108,109)/p-1/b34-32+/t47-,48+,49?,50+,51?,52?,53?,54?,55?,57+,58?,59?,60+,61-,62-,63+,64+,65+,66?,67?,68?,69+,70+,71-,72?,73-,74+,75-,76-,77+,78-,79-,81-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FI02 IJKYWCLYJMIRSV-OZOWMCDZSA-M MNXM23038 9,12,15-Eicosatriynoic acid C20H27O2 -1 299.4277 InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-4,7,10,13-19H2,1H3,(H,21,22)/p-1 CCCCC#CCC#CCC#CCCCCCCCC([O-])=O lipidmaps:LMFA01030699 PCNFIVAXFRQRDJ-UHFFFAOYSA-M MNXM23039 5R-hydroxy-hexadecanoic acid C16H31O3 -1 271.4161 InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1/t15-/m1/s1 CCCCCCCCCCC[C@@H](O)CCCC([O-])=O lipidmaps:LMFA01050264 GIEJMPHHFWMLHG-OAHLLOKOSA-M MNXM23040 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C140H244N6O78 0 3259.4288 InChI=1S/C140H244N6O78/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-80(166)146-63(64(165)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)55-195-131-107(188)103(184)119(77(54-159)210-131)218-138-108(189)120(89(170)68(45-150)204-138)219-128-83(143-60(5)162)98(179)117(75(52-157)207-128)216-139-113(194)125(94(175)79(211-139)57-197-127-82(142-59(4)161)96(177)115(73(50-155)206-127)214-136-110(191)122(91(172)70(47-152)202-136)223-133-105(186)101(182)87(168)66(43-148)199-133)221-130-85(145-62(7)164)99(180)118(76(53-158)209-130)217-140-112(193)124(220-129-84(144-61(6)163)97(178)116(74(51-156)208-129)215-137-111(192)123(92(173)71(48-153)203-137)224-134-106(187)102(183)88(169)67(44-149)200-134)93(174)78(212-140)56-196-126-81(141-58(3)160)95(176)114(72(49-154)205-126)213-135-109(190)121(90(171)69(46-151)201-135)222-132-104(185)100(181)86(167)65(42-147)198-132/h38,40,63-79,81-140,147-159,165,167-194H,8-37,39,41-57H2,1-7H3,(H,141,160)(H,142,161)(H,143,162)(H,144,163)(H,145,164)(H,146,166)/b40-38+/t63-,64+,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,81?,82?,83?,84?,85?,86-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100-,101-,102-,103+,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114+,115+,116+,117+,118+,119+,120-,121-,122-,123-,124-,125-,126+,127+,128-,129-,130-,131+,132-,133-,134+,135-,136-,137-,138-,139-,140-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BU04 DHRHBNOKFZQFRF-LBFRLPRISA-N MNXM23041 Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C93H158N5O47 -3 2098.2566 InChI=1S/C93H161N5O47/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(110)50(98-62(115)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)45-132-85-75(124)73(122)77(60(43-104)135-85)137-87-76(125)83(78(61(44-105)136-87)138-84-66(97-49(6)109)79(69(118)57(40-101)133-84)139-86-74(123)72(121)68(117)56(39-100)134-86)145-93(90(130)131)37-54(113)65(96-48(5)108)82(144-93)71(120)59(42-103)141-92(89(128)129)36-53(112)64(95-47(4)107)81(143-92)70(119)58(41-102)140-91(88(126)127)35-52(111)63(94-46(3)106)80(142-91)67(116)55(114)38-99/h31,33,50-61,63-87,99-105,110-114,116-125H,7-30,32,34-45H2,1-6H3,(H,94,106)(H,95,107)(H,96,108)(H,97,109)(H,98,115)(H,126,127)(H,128,129)(H,130,131)/p-3/b33-31+/t50-,51+,52?,53?,54?,55+,56?,57?,58+,59+,60?,61?,63+,64+,65+,66?,67+,68-,69-,70+,71+,72-,73+,74?,75?,76?,77+,78-,79+,80?,81?,82?,83+,84-,85+,86-,87-,91+,92+,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AR01 BMGHRZQAPUXJHL-CELPKRBQSA-K MNXM23042 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C120H206N6O59 -2 2676.9255 InChI=1S/C120H208N6O59/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-78(146)126-64(65(141)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)57-166-112-94(157)93(156)102(76(56-135)174-112)179-113-95(158)105(86(149)70(50-129)168-113)180-110-82(124-62(6)139)91(154)100(74(54-133)172-110)176-114-96(159)106(181-111-83(125-63(7)140)92(155)101(75(55-134)173-111)178-116-98(161)108(88(151)72(52-131)170-116)185-120(118(164)165)47-67(143)80(122-60(4)137)104(183-120)85(148)69(145)49-128)89(152)77(175-114)58-167-109-81(123-61(5)138)90(153)99(73(53-132)171-109)177-115-97(160)107(87(150)71(51-130)169-115)184-119(117(162)163)46-66(142)79(121-59(3)136)103(182-119)84(147)68(144)48-127/h22-23,42,44,64-77,79-116,127-135,141-145,147-161H,8-21,24-41,43,45-58H2,1-7H3,(H,121,136)(H,122,137)(H,123,138)(H,124,139)(H,125,140)(H,126,146)(H,162,163)(H,164,165)/p-2/b23-22-,44-42+/t64-,65+,66?,67?,68+,69+,70?,71?,72?,73?,74?,75?,76?,77?,79+,80+,81?,82?,83?,84+,85+,86-,87-,88-,89-,90+,91+,92+,93+,94?,95?,96?,97?,98?,99+,100+,101+,102+,103?,104?,105-,106-,107-,108-,109+,110-,111+,112+,113-,114-,115-,116-,119-,120-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FQ08 WLNVRGVINZCFPX-XCEDDRDHSA-L MNXM23043 GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0503AC00 MNXM23044 4-Hydroxy-2',4'-dimethoxydihydrochalcone C17H18O4 0 286.3224 InChI=1S/C17H18O4/c1-20-14-8-9-15(17(11-14)21-2)16(19)10-5-12-3-6-13(18)7-4-12/h3-4,6-9,11,18H,5,10H2,1-2H3 COc1ccc(C(=O)CCc2ccc(O)cc2)c(OC)c1 lipidmaps:LMPK12120454 PGBXUNIUTBHZMK-UHFFFAOYSA-N MNXM23046 Galbeta1-4GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C72H132N2O28 0 1473.8151 InChI=1S/C72H132N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-52(82)74-45(46(81)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)43-93-69-61(90)59(88)65(51(42-79)98-69)100-71-63(92)67(56(85)49(40-77)95-71)102-72-62(91)66(55(84)48(39-76)96-72)101-68-53(73-44(3)80)57(86)64(50(41-78)97-68)99-70-60(89)58(87)54(83)47(38-75)94-70/h34,36,45-51,53-72,75-79,81,83-92H,4-33,35,37-43H2,1-3H3,(H,73,80)(H,74,82)/b36-34+/t45-,46+,47?,48?,49?,50?,51?,53?,54-,55-,56-,57+,58-,59+,60?,61?,62?,63?,64+,65+,66-,67-,68-,69+,70-,71-,72+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DD04 NKOYQPFKOYQYCH-BPBFBZPUSA-N MNXM23047 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C114H201N5O56 0 2537.8156 InChI=1S/C114H201N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-70(134)119-59(60(133)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)52-154-108-91(151)88(148)96(69(51-128)165-108)167-112-93(153)99(80(140)64(46-123)160-112)171-105-72(116-56(6)130)84(144)94(67(49-126)163-105)166-111-92(152)98(79(139)63(45-122)159-111)170-106-73(117-57(7)131)85(145)95(68(50-127)164-106)168-113-102(174-109-89(149)86(146)75(135)53(3)155-109)101(82(142)65(47-124)161-113)173-107-74(118-58(8)132)97(78(138)62(44-121)158-107)169-114-103(175-110-90(150)87(147)76(136)54(4)156-110)100(81(141)66(48-125)162-114)172-104-71(115-55(5)129)83(143)77(137)61(43-120)157-104/h39,41,53-54,59-69,71-114,120-128,133,135-153H,9-38,40,42-52H2,1-8H3,(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,134)/b41-39+/t53?,54?,59-,60+,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75+,76+,77-,78-,79-,80-,81-,82-,83+,84+,85+,86?,87?,88+,89-,90-,91?,92?,93?,94+,95+,96+,97+,98-,99-,100-,101-,102?,103?,104+,105-,106-,107+,108+,109+,110+,111-,112-,113-,114-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9NC(C)=O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AY04 GMCGCVPTYXCMJY-DCOOLJPXSA-N MNXM23049 5-Hydroxy-3,3',4',5',7,8-hexamethoxyflavone C21H22O9 0 418.394 InChI=1S/C21H22O9/c1-24-12-7-10(8-13(25-2)18(12)27-4)17-21(29-6)16(23)15-11(22)9-14(26-3)19(28-5)20(15)30-17/h7-9,22H,1-6H3 COc1cc(cc(OC)c1OC)-c1oc2c(OC)c(OC)cc(O)c2c(=O)c1OC lipidmaps:LMPK12113281 YBWGYGWOYCKNFB-UHFFFAOYSA-N MNXM23050 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C112H188N6O55 -4 2498.7005 InChI=1S/C112H192N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-76(139)118-62(63(132)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)56-158-102-89(147)88(146)92(74(54-125)161-102)163-104-91(149)100(93(75(55-126)162-104)164-101-81(117-61(7)131)94(84(142)70(50-121)159-101)165-103-90(148)99(85(143)71(51-122)160-103)172-111(107(154)155)46-66(135)78(114-58(4)128)96(169-111)83(141)69(138)49-120)173-112(108(156)157)47-67(136)80(116-60(6)130)98(171-112)87(145)73(53-124)167-110(106(152)153)45-65(134)79(115-59(5)129)97(170-110)86(144)72(52-123)166-109(105(150)151)44-64(133)77(113-57(3)127)95(168-109)82(140)68(137)48-119/h22-23,40,42,62-75,77-104,119-126,132-138,140-149H,8-21,24-39,41,43-56H2,1-7H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,139)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/p-4/b23-22-,42-40+/t62-,63+,64?,65?,66?,67?,68+,69+,70?,71?,72+,73+,74?,75?,77+,78+,79+,80+,81?,82+,83+,84-,85-,86+,87+,88+,89?,90?,91?,92+,93-,94+,95?,96?,97?,98?,99-,100+,101-,102+,103-,104-,109+,110+,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AU07 XTPNJCFRJNAQKM-ZYAVKDJASA-J MNXM23051 8E-octadecenyl heptadecanoate C36H70O2 0 534.9398 InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h20-21H,3-19,22-35H2,1-2H3/b21-20+ CCCCCCCCCCCCCCCCC(=O)OCCCCCCC\C=C\CCCCCCCCCC lipidmaps:LMFA07010005 CWCJUHWQOPRDLE-QZQOTICOSA-N MNXM23052 Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C74H134N2O28 0 1499.8524 InChI=1S/C74H134N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-63(92)61(90)66(53(44-81)100-71)101-73-65(94)69(59(88)52(43-80)98-73)104-74-64(93)68(58(87)51(42-79)99-74)103-70-55(75-46(3)82)67(57(86)50(41-78)96-70)102-72-62(91)60(89)56(85)49(40-77)97-72/h18-19,36,38,47-53,55-74,77-81,83,85-94H,4-17,20-35,37,39-45H2,1-3H3,(H,75,82)(H,76,84)/b19-18-,38-36+/t47-,48+,49?,50?,51?,52?,53?,55?,56-,57-,58-,59-,60-,61+,62?,63?,64?,65?,66+,67+,68-,69-,70-,71+,72-,73-,74+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DB07 LAVYCDVIAWYMJT-JVKNTCDUSA-N MNXM23053 GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C78H141N3O28 0 1568.9574 InChI=1S/C78H141N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100-76-67(97)66(96)71(57(47-86)105-76)107-78-69(99)73(63(93)55(45-84)103-78)109-75-60(80-50(4)88)65(95)70(56(46-85)104-75)106-77-68(98)72(62(92)54(44-83)102-77)108-74-59(79-49(3)87)64(94)61(91)53(43-82)101-74/h19-20,39,41,51-57,59-78,82-86,89,91-99H,5-18,21-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b20-19-,41-39+/t51-,52+,53?,54?,55?,56?,57?,59?,60?,61+,62-,63-,64+,65+,66+,67?,68?,69?,70+,71+,72-,73-,74-,75-,76+,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AK08 AXKSIQCFZLAOKX-YRWJIFMJSA-N MNXM23054 3Z,5E-tridecadienoic acid C13H21O2 -1 209.3052 InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h8-11H,2-7,12H2,1H3,(H,14,15)/p-1/b9-8+,11-10- CCCCCCC\C=C\C=C/CC([O-])=O lipidmaps:LMFA01030245 PTYZGNZCLHAQEB-OCBXPSTGSA-M MNXM23055 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C106H178N6O55 -4 2416.5569 InChI=1S/C106H182N6O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-70(133)112-56(57(126)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)50-152-96-83(141)82(140)86(68(48-119)155-96)157-98-85(143)94(87(69(49-120)156-98)158-95-75(111-55(7)125)88(78(136)64(44-115)153-95)159-97-84(142)93(79(137)65(45-116)154-97)166-105(101(148)149)40-60(129)72(108-52(4)122)90(163-105)77(135)63(132)43-114)167-106(102(150)151)41-61(130)74(110-54(6)124)92(165-106)81(139)67(47-118)161-104(100(146)147)39-59(128)73(109-53(5)123)91(164-104)80(138)66(46-117)160-103(99(144)145)38-58(127)71(107-51(3)121)89(162-103)76(134)62(131)42-113/h34,36,56-69,71-98,113-120,126-132,134-143H,8-33,35,37-50H2,1-7H3,(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,133)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/p-4/b36-34+/t56-,57+,58?,59?,60?,61?,62+,63+,64?,65?,66+,67+,68?,69?,71+,72+,73+,74+,75?,76+,77+,78-,79-,80+,81+,82+,83?,84?,85?,86+,87-,88+,89?,90?,91?,92?,93-,94+,95-,96+,97-,98-,103+,104+,105-,106-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AU02 USXWUVKJUKHKKE-IGDIUXIDSA-J MNXM23056 Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C78H142N2O31 0 1603.9569 InChI=1S/C78H142N2O31/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-54(87)80-48(49(86)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)44-100-74-66(98)63(95)68(52(42-83)106-74)107-77-67(99)71(59(91)51(41-82)103-77)110-73-55(79-47(5)85)70(109-75-64(96)60(92)56(88)45(3)101-75)69(53(43-84)105-73)108-78-72(62(94)58(90)50(40-81)104-78)111-76-65(97)61(93)57(89)46(4)102-76/h36,38,45-46,48-53,55-78,81-84,86,88-99H,6-35,37,39-44H2,1-5H3,(H,79,85)(H,80,87)/b38-36+/t45?,46?,48-,49+,50?,51?,52?,53?,55?,56+,57+,58-,59-,60?,61?,62-,63+,64-,65-,66?,67?,68+,69+,70+,71-,72?,73-,74+,75+,76+,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AG04 HGPYZSADZXBQGV-QCEGFLCSSA-N MNXM23057 4Z,8Z,11Z,14Z-eicosatetraenoic acid C20H31O2 -1 303.4595 InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,16-17H,2-5,8,11,14-15,18-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,17-16- CCCCC\C=C/C\C=C/C\C=C/CC\C=C/CCC([O-])=O lipidmaps:LMFA01030391 VXPSCCAXKVUSIT-KNBAIDPXSA-M MNXM23059 Galalpha1-4Galbeta-Cer(d18:1/16:0) C46H87NO13 0 862.1819 InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27+/t34-,35+,36?,37?,39-,40-,41+,42?,43?,44-,45+,46-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0509AA01 HLIJNIKSBCIDGO-RAPWJMMSSA-N MNXM23060 5,7,3'-Trihydroxy-6.8,4'-trimethoxyflavone 5-(6''-acetylglucoside) C26H27O14 -1 563.4847 InChI=1S/C26H28O14/c1-10(27)37-9-16-18(30)19(31)20(32)26(39-16)40-23-17-13(29)8-15(11-5-6-14(34-2)12(28)7-11)38-22(17)24(35-3)21(33)25(23)36-4/h5-8,16,18-20,26,28,30-33H,9H2,1-4H3/p-1/t16?,18-,19+,20?,26+/m1/s1 COc1ccc(cc1O)-c1cc(=O)c2c(O[C@@H]3OC(COC(C)=O)[C@@H](O)[C@H](O)C3O)c(OC)c([O-])c(OC)c2o1 lipidmaps:LMPK12111459 FFHGFFUGZHGVBY-IZGHMJRJSA-M MNXM23061 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C98H169N5O45 -2 2137.3981 InChI=1S/C98H171N5O45/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-67(120)102-56(57(115)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)52-135-92-79(128)78(127)82(64(48-108)138-92)141-93-80(129)88(147-98(96(133)134)43-59(117)70(103-68(121)51-111)87(146-98)74(123)61(119)45-105)84(66(50-110)139-93)143-91-72(101-55(5)114)85(76(125)63(47-107)137-91)144-94-81(130)89(83(65(49-109)140-94)142-90-71(100-54(4)113)77(126)75(124)62(46-106)136-90)148-97(95(131)132)42-58(116)69(99-53(3)112)86(145-97)73(122)60(118)44-104/h20-21,38,40,56-66,69-94,104-111,115-119,122-130H,6-19,22-37,39,41-52H2,1-5H3,(H,99,112)(H,100,113)(H,101,114)(H,102,120)(H,103,121)(H,131,132)(H,133,134)/p-2/b21-20-,40-38+/t56-,57+,58?,59?,60+,61+,62?,63?,64?,65?,66?,69+,70+,71?,72?,73+,74+,75-,76-,77+,78+,79?,80?,81?,82+,83-,84-,85+,86?,87?,88+,89+,90-,91-,92+,93-,94-,97-,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BX07 PZXAPBJEQSCOGU-ZXCURBDGSA-L MNXM23062 Cyanidin 3-O-[beta-D-glucopyranoside]-7,3'-di-O-[6-O-(sinapyl)-beta-D-glucopyranoside] C55H60O29 0 1185.0475 InChI=1S/C55H60O29/c1-72-31-11-22(12-32(73-2)41(31)61)5-9-39(59)76-20-37-44(64)47(67)49(69)53(83-37)78-25-16-28(58)26-18-35(81-55-50(70)46(66)43(63)36(19-56)82-55)52(79-29(26)17-25)24-7-8-27(57)30(15-24)80-54-51(71)48(68)45(65)38(84-54)21-77-40(60)10-6-23-13-33(74-3)42(62)34(14-23)75-4/h5-18,36-38,43-51,53-56,63-71H,19-21H2,1-4H3,(H3-,57,58,59,60,61,62)/t36-,37?,38-,43-,44-,45-,46?,47+,48?,49?,50?,51?,53-,54-,55-/m1/s1 COc1cc(\C=C\C(=O)OCC2O[C@@H](Oc3cc([O-])c4cc(O[C@@H]5O[C@H](CO)[C@@H](O)C(O)C5O)c([o+]c4c3)-c3ccc(O)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5cc(OC)c(O)c(OC)c5)[C@@H](O)C(O)C4O)c3)C(O)[C@@H](O)[C@@H]2O)cc(OC)c1O lipidmaps:LMPK12010205 XOYAXTMVHJXJIK-VLZLXSTASA-N MNXM23063 3-octadecynoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-14,17H2,1H3,(H,19,20)/p-1 CCCCCCCCCCCCCCC#CCC([O-])=O lipidmaps:LMFA01030564 PYMZBODKDYIROQ-UHFFFAOYSA-M MNXM23064 24-vinyloxy-cholest-5,23Z-dien-3beta-ol C29H46O2 0 426.6743 InChI=1S/C29H46O2/c1-7-31-27(19(2)3)13-8-20(4)24-11-12-25-23-10-9-21-18-22(30)14-16-28(21,5)26(23)15-17-29(24,25)6/h7,9,13,19-20,22-26,30H,1,8,10-12,14-18H2,2-6H3/b27-13-/t20-,22+,23+,24-,25+,26+,28+,29-/m1/s1 [H][C@@](C)(C\C=C(/OC=C)C(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01010285 PNAJLVVZORLZKN-JDOUOGMTSA-N MNXM23065 Galbeta1-3GalNAcbeta1-4Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C66H120N2O28 0 1389.6556 InChI=1S/C66H120N2O28/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(75)39(68-46(76)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)37-87-63-55(84)51(80)59(43(34-71)90-63)94-66-57(86)53(82)60(45(36-73)92-66)95-65-56(85)52(81)58(44(35-72)91-65)93-62-47(67-38(3)74)61(49(78)42(33-70)88-62)96-64-54(83)50(79)48(77)41(32-69)89-64/h28,30,39-45,47-66,69-73,75,77-86H,4-27,29,31-37H2,1-3H3,(H,67,74)(H,68,76)/b30-28+/t39-,40+,41?,42?,43?,44?,45?,47?,48-,49-,50-,51+,52+,53+,54?,55?,56?,57?,58-,59+,60-,61+,62-,63+,64-,65-,66-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BK01 QJBZWWWODCECDM-XSHIMMOPSA-N MNXM23066 Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C58H109NO18 0 1108.482 InChI=1S/C58H109NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-46(64)59-41(42(63)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)40-72-56-52(70)49(67)54(44(38-61)74-56)77-58-53(71)50(68)55(45(39-62)75-58)76-57-51(69)48(66)47(65)43(37-60)73-57/h33,35,41-45,47-58,60-63,65-71H,3-32,34,36-40H2,1-2H3,(H,59,64)/b35-33+/t41-,42+,43?,44?,45?,47-,48-,49+,50+,51?,52?,53?,54+,55-,56+,57-,58-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AA04 IPRFVQMZNCETMH-AYOSHVKISA-N MNXM23067 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C72H132N2O27 0 1457.8157 InChI=1S/C72H132N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-52(81)74-46(47(80)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)43-92-69-62(90)60(88)64(51(42-78)97-69)98-71-63(91)66(57(85)50(41-77)95-71)100-68-53(73-45(4)79)65(56(84)49(40-76)94-68)99-72-67(59(87)55(83)48(39-75)96-72)101-70-61(89)58(86)54(82)44(3)93-70/h35,37,44,46-51,53-72,75-78,80,82-91H,5-34,36,38-43H2,1-4H3,(H,73,79)(H,74,81)/b37-35+/t44?,46-,47+,48?,49?,50?,51?,53?,54+,55-,56+,57-,58?,59-,60+,61-,62?,63?,64+,65+,66-,67?,68-,69+,70+,71-,72-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AD04 LTFANFPSKJYLMQ-FHXRSCLCSA-N MNXM23068 Cyanidin 3-(6-malonylglucoside)-7-(6-caffeoylglucoside)-3'-glucoside C45H47O27 -1 1019.839 InChI=1S/C45H48O27/c46-13-27-33(55)36(58)40(62)44(70-27)68-25-8-17(3-5-21(25)48)42-26(69-45-41(63)38(60)35(57)29(72-45)15-65-32(54)12-30(51)52)11-19-22(49)9-18(10-24(19)67-42)66-43-39(61)37(59)34(56)28(71-43)14-64-31(53)6-2-16-1-4-20(47)23(50)7-16/h1-11,27-29,33-41,43-46,55-63H,12-15H2,(H4-,47,48,49,50,51,52,53)/p-1/t27?,28?,29?,33-,34-,35-,36+,37+,38+,39?,40?,41?,43-,44-,45-/m1/s1 OCC1O[C@@H](Oc2cc(ccc2O)-c2[o+]c3cc(O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)C4O)cc([O-])c3cc2O[C@@H]2OC(COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010224 JGXXTVGRCOEWPD-STNVKRCDSA-M MNXM23069 3a,20b-Pregnanediol C21H36O2 0 320.5093 InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14-,15+,16-,17?,18-,19-,20-,21+/m0/s1 [H][C@@]12CCC([C@H](C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C lipidmaps:LMST02030198 YWYQTGBBEZQBGO-LMYJKDMMSA-N MNXM23070 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601EZ00 MNXM23071 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C107H186N5O51 -1 2358.6252 InChI=1S/C107H187N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(128)112-58(59(125)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-146-101-86(140)84(138)93(68(51-120)154-101)159-103-87(141)95(77(131)63(46-115)149-103)160-99-73(110-56(5)123)81(135)91(66(49-118)152-99)157-104-88(142)96(79(133)69(155-104)53-147-98-72(109-55(4)122)80(134)90(65(48-117)151-98)156-102-85(139)83(137)76(130)62(45-114)148-102)161-100-74(111-57(6)124)82(136)92(67(50-119)153-100)158-105-89(143)97(78(132)64(47-116)150-105)163-107(106(144)145)43-60(126)71(108-54(3)121)94(162-107)75(129)61(127)44-113/h21-22,39,41,58-69,71-105,113-120,125-127,129-143H,7-20,23-38,40,42-53H2,1-6H3,(H,108,121)(H,109,122)(H,110,123)(H,111,124)(H,112,128)(H,144,145)/p-1/b22-21-,41-39+/t58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,68?,69?,71+,72?,73?,74?,75+,76-,77-,78-,79-,80+,81+,82+,83-,84+,85?,86?,87?,88?,89?,90+,91+,92+,93+,94?,95-,96-,97-,98+,99-,100-,101+,102-,103-,104-,105-,107-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EZ07 DGLGXCOTZFYRLX-JSXBDTBZSA-M MNXM23072 GalNAcbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C74H135N3O28 0 1514.867 InChI=1S/C74H135N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(86)77-47(48(85)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-96-72-63(93)61(91)66(52(42-81)100-72)102-73-64(94)62(92)67(53(43-82)101-73)103-74-65(95)69(59(89)51(41-80)99-74)105-71-56(76-46(4)84)68(58(88)50(40-79)98-71)104-70-55(75-45(3)83)60(90)57(87)49(39-78)97-70/h35,37,47-53,55-74,78-82,85,87-95H,5-34,36,38-44H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b37-35+/t47-,48+,49?,50?,51?,52?,53?,55?,56?,57-,58-,59-,60+,61+,62+,63?,64?,65?,66+,67-,68+,69-,70-,71-,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AD04 NVEGPCLBAXVVKA-USPFXNMKSA-N MNXM23073 Galbeta1-3GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C78H141N3O33 0 1648.9544 InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(91)81-46(47(90)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-103-75-65(100)63(98)68(53(42-87)109-75)110-77-66(101)71(60(95)51(40-85)107-77)113-74-56(80-45(4)89)70(59(94)50(39-84)105-74)112-78-67(102)72(61(96)52(41-86)108-78)114-73-55(79-44(3)88)69(58(93)49(38-83)104-73)111-76-64(99)62(97)57(92)48(37-82)106-76/h33,35,46-53,55-78,82-87,90,92-102H,5-32,34,36-43H2,1-4H3,(H,79,88)(H,80,89)(H,81,91)/b35-33+/t46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57-,58+,59+,60-,61-,62-,63+,64?,65?,66?,67?,68+,69+,70+,71-,72-,73-,74-,75+,76-,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AL03 BMYPNRXTXXCBNC-LPFBEGFCSA-N MNXM23074 Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C84H151NO43 0 1863.0786 InChI=1S/C84H151NO43/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-52(95)85-42(43(94)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)41-113-77-63(106)60(103)70(50(39-92)120-77)122-79-64(107)61(104)71(51(40-93)121-79)123-80-65(108)73(55(98)45(34-87)115-80)125-82-67(110)75(57(100)47(36-89)117-82)127-84-69(112)76(58(101)49(38-91)119-84)128-83-68(111)74(56(99)48(37-90)118-83)126-81-66(109)72(54(97)46(35-88)116-81)124-78-62(105)59(102)53(96)44(33-86)114-78/h29,31,42-51,53-84,86-94,96-112H,3-28,30,32-41H2,1-2H3,(H,85,95)/b31-29+/t42-,43+,44?,45?,46?,47?,48?,49?,50?,51?,53-,54-,55-,56-,57-,58-,59-,60+,61+,62?,63?,64?,65?,66?,67?,68?,69?,70+,71-,72-,73-,74-,75-,76-,77+,78+,79-,80-,81+,82+,83+,84+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@H]8OC(CO)[C@H](O)[C@H](O)C8O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AY02 OHHBYXNYCLHHDF-NHKGYWDCSA-N MNXM23075 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GlcNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C120H210N6O61 0 2712.955 InChI=1S/C120H210N6O61/c1-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-72(142)126-60(61(141)40-38-36-34-32-30-28-23-21-19-17-15-13-11-2)51-164-114-96(161)93(158)100(70(50-135)176-114)178-117-97(162)103(84(149)66(46-131)172-117)182-112-76(124-58(8)139)101(82(147)64(44-129)170-112)180-118-98(163)104(183-113-77(125-59(9)140)102(83(148)65(45-130)171-113)181-120-108(187-116-95(160)92(157)79(144)54(4)167-116)106(86(151)68(48-133)174-120)185-111-74(122-56(6)137)89(154)81(146)63(43-128)169-111)87(152)71(177-118)52-165-109-75(123-57(7)138)90(155)99(69(49-134)175-109)179-119-107(186-115-94(159)91(156)78(143)53(3)166-115)105(85(150)67(47-132)173-119)184-110-73(121-55(5)136)88(153)80(145)62(42-127)168-110/h38,40,53-54,60-71,73-120,127-135,141,143-163H,10-37,39,41-52H2,1-9H3,(H,121,136)(H,122,137)(H,123,138)(H,124,139)(H,125,140)(H,126,142)/b40-38+/t53?,54?,60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77?,78+,79+,80+,81-,82+,83+,84-,85-,86-,87-,88+,89+,90+,91?,92?,93+,94-,95-,96?,97?,98?,99+,100+,101+,102+,103-,104-,105-,106-,107?,108?,109+,110-,111+,112-,113-,114+,115+,116+,117-,118-,119-,120-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BQ03 PKWLEONODCLLOK-LLEZDUFESA-N MNXM23076 6-hydroxyheptanoic acid C7H13O3 -1 145.1769 InChI=1S/C7H14O3/c1-6(8)4-2-3-5-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)/p-1 CC(O)CCCCC([O-])=O chebi:78774 UBIZMIFHVVCVEJ-UHFFFAOYSA-M MNXM23077 4R-hydroxy-octanoic acid C8H15O3 -1 159.2034 InChI=1S/C8H16O3/c1-2-3-4-7(9)5-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1/t7-/m1/s1 CCCC[C@@H](O)CCC([O-])=O lipidmaps:LMFA01050315 ZRNOVONGMRDZEL-SSDOTTSWSA-M MNXM23078 Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C87H153N4O41 -1 1911.1485 InChI=1S/C87H154N4O41/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(105)91-48(49(102)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-119-82-70(114)67(111)74(55(41-96)123-82)127-84-71(115)68(112)73(56(42-97)124-84)126-80-60(89-46(4)100)77(65(109)53(39-94)120-80)130-85-72(116)79(132-87(86(117)118)36-50(103)59(88-45(3)99)78(131-87)62(106)51(104)37-92)75(57(43-98)125-85)128-81-61(90-47(5)101)76(64(108)54(40-95)121-81)129-83-69(113)66(110)63(107)52(38-93)122-83/h32,34,48-57,59-85,92-98,102-104,106-116H,6-31,33,35-44H2,1-5H3,(H,88,99)(H,89,100)(H,90,101)(H,91,105)(H,117,118)/p-1/b34-32+/t48-,49+,50?,51+,52?,53?,54?,55?,56?,57?,59+,60?,61?,62+,63-,64-,65-,66-,67+,68+,69?,70?,71?,72?,73-,74+,75-,76+,77+,78?,79+,80-,81-,82+,83-,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BB02 LWMYFFZGBGWYQE-IKFCVILBSA-M MNXM23079 5,7,8-Trihydroxy-3-methoxyflavone 8-((E)-2-methylbut-2-enoate) C21H17O7 -1 381.356 InChI=1S/C21H18O7/c1-4-11(2)21(25)28-18-14(23)10-13(22)15-16(24)20(26-3)17(27-19(15)18)12-8-6-5-7-9-12/h4-10,22-23H,1-3H3/p-1/b11-4+ COc1c(oc2c(OC(=O)C(\C)=C\C)c([O-])cc(O)c2c1=O)-c1ccccc1 lipidmaps:LMPK12113081 RRKFFDGUNSJFHI-NYYWCZLTSA-M MNXM23080 (23S)-3alpha,7alpha,12alpha,23-Tetrahydroxy-5beta-cholan-24-oic Acid C24H39O6 -1 423.5634 InChI=1S/C24H40O6/c1-12(8-19(27)22(29)30)15-4-5-16-21-17(11-20(28)24(15,16)3)23(2)7-6-14(25)9-13(23)10-18(21)26/h12-21,25-28H,4-11H2,1-3H3,(H,29,30)/p-1/t12-,13+,14-,15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1 [H][C@@](C)(C[C@H](O)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010261 UJYLRDMHTJWIQW-NITPNRFESA-M MNXM23081 11Z,14Z-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-8H,2-3,6,9-17H2,1H3,(H,19,20)/p-1/b5-4-,8-7- CCC\C=C/C\C=C/CCCCCCCCCC([O-])=O lipidmaps:LMFA01030299 ACYNXSLKOYLYFV-UTOQUPLUSA-M MNXM23082 Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C100H178N4O48 0 2204.4813 InChI=1S/C100H178N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(117)104-53(54(116)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-135-95-81(131)78(128)88(62(47-112)144-95)149-99-82(132)89(70(120)57(42-107)140-99)150-93-67(103-52(5)115)75(125)87(61(46-111)143-93)148-100-84(134)91(151-94-66(102-51(4)114)74(124)86(60(45-110)142-94)146-96-79(129)76(126)68(118)55(40-105)137-96)72(122)63(145-100)49-136-92-65(101-50(3)113)73(123)85(59(44-109)141-92)147-98-83(133)90(71(121)58(43-108)139-98)152-97-80(130)77(127)69(119)56(41-106)138-97/h36,38,53-63,65-100,105-112,116,118-134H,6-35,37,39-49H2,1-5H3,(H,101,113)(H,102,114)(H,103,115)(H,104,117)/b38-36+/t53-,54+,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68-,69-,70-,71-,72-,73+,74+,75+,76-,77-,78+,79?,80?,81?,82?,83?,84?,85+,86+,87+,88+,89-,90-,91-,92+,93-,94-,95+,96-,97-,98-,99-,100-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BO04 BVKOHJBCCLQSKZ-OZJGAPEWSA-N MNXM23083 4-acetyl-1 ,4-dimethyl-1-cyclohexene C10H16O 0 152.2334 InChI=1S/C10H16O/c1-8-4-6-10(3,7-5-8)9(2)11/h4H,5-7H2,1-3H3 CC(=O)C1(C)CCC(C)=CC1 lipidmaps:LMPR0102100001 BIUSXTISNNLMOR-UHFFFAOYSA-N MNXM23084 4'-Hydroxy-5,6,7,8,3',5'-hexamethoxyflavone C21H22O9 0 418.394 InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)16(13)23)12-9-11(22)15-17(26-3)19(27-4)21(29-6)20(28-5)18(15)30-12/h7-9,23H,1-6H3 COc1cc(cc(OC)c1O)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1 lipidmaps:LMPK12111490 FBAFEXJDBWVSTQ-UHFFFAOYSA-N MNXM23086 Galbeta1-3(Fucalpha2-3GlcNAcbeta1-6)GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C82H147N3O37 0 1767.0425 InChI=1S/C82H147N3O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(94)85-46(47(93)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-109-79-67(105)64(102)70(51(39-89)115-79)119-81-68(106)65(103)71(52(40-90)116-81)120-82-69(107)74(60(98)50(38-88)114-82)122-78-56(84-45(5)92)73(121-80-66(104)62(100)58(96)48(36-86)113-80)61(99)53(117-78)42-110-77-55(83-44(4)91)72(59(97)49(37-87)112-77)118-75-63(101)57(95)43(3)111-76(75)108/h32,34,43,46-53,55-82,86-90,93,95-108H,6-31,33,35-42H2,1-5H3,(H,83,91)(H,84,92)(H,85,94)/b34-32+/t43?,46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57+,58-,59+,60-,61-,62-,63?,64+,65+,66?,67?,68?,69?,70+,71-,72+,73+,74-,75-,76+,77+,78-,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BJ02 DYPQVILMYNWLFF-BRYYEQHCSA-N MNXM23087 3-tridecynoic acid C13H21O2 -1 209.3052 InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-9,12H2,1H3,(H,14,15)/p-1 CCCCCCCCCC#CCC([O-])=O lipidmaps:LMFA01030596 LXMGQMCBCDJWMX-UHFFFAOYSA-M MNXM23088 10-hydroxy-undecanoic acid C11H21O3 -1 201.2832 InChI=1S/C11H22O3/c1-10(12)8-6-4-2-3-5-7-9-11(13)14/h10,12H,2-9H2,1H3,(H,13,14)/p-1 CC(O)CCCCCCCCC([O-])=O lipidmaps:LMFA01050161 UHZWUNLTEZCDMA-UHFFFAOYSA-M MNXM23089 GalNAcbeta1-4(KDNalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C73H133N2O26 -1 1454.8355 InChI=1S/C73H134N2O26/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(84)75-49(50(81)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-94-70-63(90)62(89)65(54(45-78)96-70)98-71-64(91)68(101-73(72(92)93)42-51(82)58(85)67(100-73)59(86)52(83)43-76)66(55(46-79)97-71)99-69-57(74-48(3)80)61(88)60(87)53(44-77)95-69/h38,40,49-55,57-71,76-79,81-83,85-91H,4-37,39,41-47H2,1-3H3,(H,74,80)(H,75,84)(H,92,93)/p-1/b40-38+/t49-,50+,51?,52+,53?,54?,55?,57?,58+,59+,60-,61+,62+,63?,64?,65+,66-,67?,68+,69-,70+,71-,73-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DG06 BARDZMLDNZLAJF-FUJKARSMSA-M MNXM23092 Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C84H151N3O37 0 1795.0956 InChI=1S/C84H151N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(97)87-48(49(96)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-111-80-69(108)66(105)73(54(42-92)118-80)120-83-70(109)77(62(101)51(39-89)114-83)124-79-58(86-47(5)95)75(122-81-67(106)64(103)59(98)45(3)112-81)74(55(43-93)117-79)121-84-71(110)76(61(100)52(40-90)115-84)123-78-57(85-46(4)94)63(102)72(53(41-91)116-78)119-82-68(107)65(104)60(99)50(38-88)113-82/h34,36,45,48-55,57-84,88-93,96,98-110H,6-33,35,37-44H2,1-5H3,(H,85,94)(H,86,95)(H,87,97)/b36-34+/t45?,48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59+,60-,61-,62-,63+,64?,65-,66+,67-,68?,69?,70?,71?,72+,73+,74+,75+,76-,77-,78-,79-,80+,81+,82-,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AV03 LDSOXQULMPESRS-AUAHBTCRSA-N MNXM23093 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C116H203N5O56 0 2563.8529 InChI=1S/C116H203N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(135)121-61(62(134)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)53-156-110-94(153)91(150)97(70(52-129)167-110)169-113-95(154)101(84(143)68(50-127)164-113)173-108-75(119-59(7)132)99(82(141)66(48-125)162-108)170-114-96(155)102(86(145)71(168-114)54-157-106-74(118-58(6)131)98(81(140)65(47-124)160-106)171-115-104(90(149)80(139)64(46-123)165-115)176-111-92(151)88(147)77(136)55(3)158-111)174-109-76(120-60(8)133)100(83(142)67(49-126)163-109)172-116-105(177-112-93(152)89(148)78(137)56(4)159-112)103(85(144)69(51-128)166-116)175-107-73(117-57(5)130)87(146)79(138)63(45-122)161-107/h23-24,41,43,55-56,61-71,73-116,122-129,134,136-155H,9-22,25-40,42,44-54H2,1-8H3,(H,117,130)(H,118,131)(H,119,132)(H,120,133)(H,121,135)/b24-23-,43-41+/t55?,56?,61-,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77+,78+,79-,80-,81+,82+,83+,84-,85-,86-,87+,88?,89?,90-,91+,92-,93-,94?,95?,96?,97+,98+,99+,100+,101-,102-,103-,104?,105?,106+,107+,108-,109-,110+,111+,112+,113-,114-,115-,116-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BM07 CVFMEAPFGQDULG-JLMMPJKMSA-N MNXM23094 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C89H157N4O42 -1 1955.201 InChI=1S/C89H158N4O42/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-59(107)92-49(50(104)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)46-122-84-71(116)70(115)77(58(44-100)128-84)131-86-73(118)80(66(111)54(40-96)124-86)133-82-62(90-47(3)102)68(113)75(56(42-98)126-82)129-85-72(117)79(65(110)53(39-95)123-85)132-83-63(91-48(4)103)69(114)76(57(43-99)127-83)130-87-74(119)81(67(112)55(41-97)125-87)135-89(88(120)121)37-51(105)61(93-60(108)45-101)78(134-89)64(109)52(106)38-94/h33,35,49-58,61-87,94-101,104-106,109-119H,5-32,34,36-46H2,1-4H3,(H,90,102)(H,91,103)(H,92,107)(H,93,108)(H,120,121)/p-1/b35-33+/t49-,50+,51?,52+,53?,54?,55?,56?,57?,58?,61+,62?,63?,64+,65-,66-,67-,68+,69+,70+,71?,72?,73?,74?,75+,76+,77+,78?,79-,80-,81-,82-,83-,84+,85-,86-,87-,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(=O)CO)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EO03 HLOWMYFDDORSSJ-ZMRLCJJSSA-M MNXM23095 2E,6E,8E-decatrienoic acid C10H13O2 -1 165.2096 InChI=1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-5,8-9H,6-7H2,1H3,(H,11,12)/p-1/b3-2+,5-4+,9-8+ C\C=C\C=C\CC\C=C\C([O-])=O lipidmaps:LMFA01030215 VBYOTISTNZJGRH-DTFLGMRGSA-M MNXM23096 3-methyl-2-nonenoic acid C10H17O2 -1 169.2413 InChI=1S/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h8H,3-7H2,1-2H3,(H,11,12)/p-1/b9-8+ CCCCCC\C(C)=C\C([O-])=O lipidmaps:LMFA01020128 UOOWECZOWUNYLA-CMDGGOBGSA-M MNXM23098 3,9,15-Docosatriynoic acid C22H31O2 -1 327.4809 InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-6,9-12,15-18,21H2,1H3,(H,23,24)/p-1 CCCCCCC#CCCCCC#CCCCCC#CCC([O-])=O lipidmaps:LMFA01030683 CMTSTCUCQFCZHU-UHFFFAOYSA-M MNXM23099 18-fluoro-octadecanoic acid C18H34FO2 -1 301.4603 InChI=1S/C18H35FO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-17H2,(H,20,21)/p-1 [O-]C(=O)CCCCCCCCCCCCCCCCCF lipidmaps:LMFA01090045 GYUYQQCJINXTSG-UHFFFAOYSA-M MNXM23100 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0504BA00 MNXM23101 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C120H212N6O57 0 2650.9733 InChI=1S/C120H212N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-76(142)126-64(65(141)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)56-162-115-97(158)95(156)101(74(55-135)173-115)175-117-98(159)106(89(150)71(52-132)170-117)180-113-80(124-62(7)139)103(86(147)69(50-130)168-113)177-119-100(161)107(91(152)75(174-119)57-163-110-79(123-61(6)138)102(85(146)68(49-129)165-110)176-118-99(160)105(88(149)72(53-133)171-118)179-111-77(121-59(4)136)92(153)83(144)66(47-127)166-111)181-114-81(125-63(8)140)104(87(148)70(51-131)169-114)178-120-109(183-116-96(157)94(155)82(143)58(3)164-116)108(90(151)73(54-134)172-120)182-112-78(122-60(5)137)93(154)84(145)67(48-128)167-112/h43,45,58,64-75,77-120,127-135,141,143-161H,9-42,44,46-57H2,1-8H3,(H,121,136)(H,122,137)(H,123,138)(H,124,139)(H,125,140)(H,126,142)/b45-43+/t58?,64-,65+,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,77?,78?,79?,80?,81?,82+,83-,84-,85+,86+,87+,88-,89-,90-,91-,92+,93+,94?,95+,96-,97?,98?,99?,100?,101+,102+,103+,104+,105-,106-,107-,108-,109?,110+,111-,112+,113-,114-,115+,116+,117-,118-,119-,120-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BN06 WFDBUFDREJRCSH-PYDKKBCHSA-N MNXM23102 Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C114H202N4O57 0 2540.8163 InChI=1S/C114H202N4O57/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(132)118-58(59(131)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-154-107-91(150)87(146)98(68(51-127)165-107)169-112-92(151)99(77(136)62(45-121)160-112)171-105-72(116-56(5)129)82(141)96(66(49-125)163-105)168-113-94(153)101(80(139)69(166-113)53-155-104-71(115-55(4)128)81(140)95(65(48-124)162-104)167-111-93(152)100(78(137)63(46-122)159-111)173-109-89(148)85(144)75(134)60(43-119)157-109)172-106-73(117-57(6)130)83(142)97(67(50-126)164-106)170-114-103(175-108-88(147)84(143)74(133)54(3)156-108)102(79(138)64(47-123)161-114)174-110-90(149)86(145)76(135)61(44-120)158-110/h39,41,54,58-69,71-114,119-127,131,133-153H,7-38,40,42-53H2,1-6H3,(H,115,128)(H,116,129)(H,117,130)(H,118,132)/b41-39+/t54?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74+,75-,76-,77-,78-,79-,80-,81+,82+,83+,84?,85-,86-,87+,88-,89?,90?,91?,92?,93?,94?,95+,96+,97+,98+,99-,100-,101-,102-,103?,104+,105-,106-,107+,108+,109-,110-,111-,112-,113-,114-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EA05 LRSGWKTXPKJNCC-WRNVJGHFSA-N MNXM23103 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C85H149N4O41 -1 1883.0953 InChI=1S/C85H150N4O41/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(100)46(89-56(103)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-117-80-67(111)66(110)73(55(41-96)123-80)126-82-69(113)76(62(106)51(37-92)119-82)128-78-58(87-44(4)98)64(108)71(53(39-94)121-78)124-81-68(112)75(61(105)50(36-91)118-81)127-79-59(88-45(5)99)65(109)72(54(40-95)122-79)125-83-70(114)77(63(107)52(38-93)120-83)130-85(84(115)116)34-48(101)57(86-43(3)97)74(129-85)60(104)49(102)35-90/h30,32,46-55,57-83,90-96,100-102,104-114H,6-29,31,33-42H2,1-5H3,(H,86,97)(H,87,98)(H,88,99)(H,89,103)(H,115,116)/p-1/b32-30+/t46-,47+,48?,49+,50?,51?,52?,53?,54?,55?,57+,58?,59?,60+,61-,62-,63-,64+,65+,66+,67?,68?,69?,70?,71+,72+,73+,74?,75-,76-,77-,78-,79-,80+,81-,82-,83-,85-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EI01 ZIMSIGXNVHHSFP-CJILOEFPSA-M MNXM23104 3alpha-Hydroxy-6-oxo-5alpha-cholan-24-oic Acid C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20-,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010148 JWZBXKZZDYMDCJ-NYGMMZBPSA-M MNXM23105 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C90H163N3O37 0 1879.2551 InChI=1S/C90H163N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)72(111)78(59(47-97)123-86)125-90-77(116)83(80(61(49-99)124-90)126-84-63(91-52(4)100)69(108)66(105)56(44-94)119-84)130-89-76(115)82(68(107)58(46-96)121-89)129-85-64(92-53(5)101)81(128-87-73(112)70(109)65(104)51(3)118-87)79(60(48-98)122-85)127-88-74(113)71(110)67(106)57(45-95)120-88/h40,42,51,54-61,63-90,94-99,102,104-116H,6-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b42-40+/t51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66-,67-,68-,69+,70?,71-,72+,73-,74?,75?,76?,77?,78+,79+,80-,81+,82-,83+,84-,85-,86+,87+,88-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DS06 NKCSRYMUORSHSM-ZXZNQNEISA-N MNXM23106 5,6,3',5'-Tetrahydroxy-3,7,8,4'-tetramethoxyflavone C19H18O10 0 406.3402 InChI=1S/C19H18O10/c1-25-15-8(20)5-7(6-9(15)21)14-17(26-2)12(23)10-11(22)13(24)18(27-3)19(28-4)16(10)29-14/h5-6,20-22,24H,1-4H3 COc1c(O)cc(cc1O)-c1oc2c(OC)c(OC)c(O)c(O)c2c(=O)c1OC lipidmaps:LMPK12113360 UPLDEGKZHMADGM-UHFFFAOYSA-N MNXM23108 Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C84H153N3O33 0 1733.1139 InChI=1S/C84H153N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(97)87-52(53(96)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-109-81-71(106)69(104)75(59(48-93)115-81)117-84-72(107)77(65(100)56(45-90)113-84)119-79-61(85-50(3)94)67(102)74(58(47-92)114-79)116-83-73(108)78(66(101)57(46-91)112-83)120-80-62(86-51(4)95)76(64(99)55(44-89)110-80)118-82-70(105)68(103)63(98)54(43-88)111-82/h39,41,52-59,61-84,88-93,96,98-108H,5-38,40,42-49H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/b41-39+/t52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63-,64+,65-,66-,67+,68-,69+,70?,71?,72?,73?,74+,75+,76+,77-,78-,79-,80-,81+,82-,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BG06 DBSMVIUVLLJRBQ-KWBVWVGDSA-N MNXM23109 Galbeta1-3GalNAcbeta1-4(KDNalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C71H127N2O31 -1 1504.7634 InChI=1S/C71H128N2O31/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-50(83)73-42(43(80)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)40-95-67-59(91)57(89)61(48(38-77)98-67)100-69-60(92)65(104-71(70(93)94)34-44(81)52(84)64(103-71)53(85)45(82)35-74)62(49(39-78)99-69)101-66-51(72-41(3)79)63(55(87)47(37-76)96-66)102-68-58(90)56(88)54(86)46(36-75)97-68/h30,32,42-49,51-69,74-78,80-82,84-92H,4-29,31,33-40H2,1-3H3,(H,72,79)(H,73,83)(H,93,94)/p-1/b32-30+/t42-,43+,44?,45+,46?,47?,48?,49?,51?,52+,53+,54-,55-,56-,57+,58?,59?,60?,61+,62-,63+,64?,65+,66-,67+,68-,69-,71-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DF02 KYJGTKLTDFETOA-GXHPFNKFSA-M MNXM23110 Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C102H183N3O45 0 2171.5375 InChI=1S/C102H183N3O45/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-66(115)105-58(59(114)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)52-133-96-83(130)79(126)86(63(49-109)142-96)143-100-84(131)91(73(120)61(47-107)137-100)148-94-67(103-56(6)112)89(87(64(50-110)140-94)144-97-80(127)75(122)69(116)53(3)134-97)147-101-85(132)92(74(121)62(48-108)138-101)149-95-68(104-57(7)113)90(146-98-81(128)76(123)70(117)54(4)135-98)88(65(51-111)141-95)145-102-93(78(125)72(119)60(46-106)139-102)150-99-82(129)77(124)71(118)55(5)136-99/h42,44,53-55,58-65,67-102,106-111,114,116-132H,8-41,43,45-52H2,1-7H3,(H,103,112)(H,104,113)(H,105,115)/b44-42+/t53?,54?,55?,58-,59+,60?,61?,62?,63?,64?,65?,67?,68?,69+,70+,71+,72-,73-,74-,75?,76?,77?,78-,79+,80-,81-,82-,83?,84?,85?,86+,87+,88+,89+,90+,91-,92-,93?,94-,95-,96+,97+,98+,99+,100-,101-,102-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AU06 SKBRIZAVXACNTM-QRYZADACSA-N MNXM23111 GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C72H131N3O28 0 1486.8138 InChI=1S/C72H131N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(84)75-45(46(83)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-94-70-61(91)60(90)65(51(41-80)99-70)101-72-63(93)67(57(87)49(39-78)97-72)103-69-54(74-44(4)82)59(89)64(50(40-79)98-69)100-71-62(92)66(56(86)48(38-77)96-71)102-68-53(73-43(3)81)58(88)55(85)47(37-76)95-68/h33,35,45-51,53-72,76-80,83,85-93H,5-32,34,36-42H2,1-4H3,(H,73,81)(H,74,82)(H,75,84)/b35-33+/t45-,46+,47?,48?,49?,50?,51?,53?,54?,55+,56-,57-,58+,59+,60+,61?,62?,63?,64+,65+,66-,67-,68-,69-,70+,71-,72-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AK03 YMNAITOLKCHPMN-LODCEHAVSA-N MNXM23112 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C109H190N5O52 -1 2402.6777 InChI=1S/C109H191N5O52/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-71(130)113-59(60(127)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)54-149-103-88(143)86(141)95(69(52-122)157-103)162-105-89(144)97(79(134)64(47-117)152-105)163-101-75(111-57(4)125)83(138)93(67(50-120)155-101)160-106-90(145)98(81(136)70(158-106)55-150-100-74(110-56(3)124)82(137)92(66(49-119)154-100)159-104-87(142)85(140)78(133)63(46-116)151-104)164-102-76(112-58(5)126)84(139)94(68(51-121)156-102)161-107-91(146)99(80(135)65(48-118)153-107)166-109(108(147)148)44-61(128)73(114-72(131)53-123)96(165-109)77(132)62(129)45-115/h20-21,40,42,59-70,73-107,115-123,127-129,132-146H,6-19,22-39,41,43-55H2,1-5H3,(H,110,124)(H,111,125)(H,112,126)(H,113,130)(H,114,131)(H,147,148)/p-1/b21-20-,42-40+/t59-,60+,61?,62+,63?,64?,65?,66?,67?,68?,69?,70?,73+,74?,75?,76?,77+,78-,79-,80-,81-,82+,83+,84+,85-,86+,87?,88?,89?,90?,91?,92+,93+,94+,95+,96?,97-,98-,99-,100+,101-,102-,103+,104-,105-,106-,107-,109-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(=O)CO)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EQ08 PNNUQRKCMKCXCY-JTJWKWRASA-M MNXM23115 GalNAcbeta1-4(Galalpha1-3Galbeta1-4GlcNAcbeta1-3)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C84H151N3O33 0 1731.098 InChI=1S/C84H151N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(97)87-52(53(96)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-109-81-71(106)69(104)75(58(47-92)114-81)117-84-73(108)78(76(59(48-93)115-84)118-79-61(85-50(3)94)66(101)63(98)54(43-88)110-79)120-80-62(86-51(4)95)67(102)74(57(46-91)113-80)116-83-72(107)77(65(100)56(45-90)112-83)119-82-70(105)68(103)64(99)55(44-89)111-82/h19-20,39,41,52-59,61-84,88-93,96,98-108H,5-18,21-38,40,42-49H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/b20-19-,41-39+/t52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63-,64-,65-,66+,67+,68-,69+,70?,71?,72?,73?,74+,75+,76-,77-,78+,79-,80-,81+,82-,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AP08 CYCBRVJHIOREBG-YOHZVXLNSA-N MNXM23116 3alpha-Hydroxy-5alpha-chol-6-en-24-oic Acid C24H37O3 -1 373.5493 InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,15-21,25H,4,7-14H2,1-3H3,(H,26,27)/p-1/t15-,16+,17-,18+,19-,20+,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C=C[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010334 AZFLHSKQKSZOET-NWFSOSCSSA-M MNXM23117 NeuGcalpha2-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C79H142N3O32 -1 1645.9742 InChI=1S/C79H143N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-57(93)81-49(50(90)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)47-105-75-66(100)64(98)70(55(44-86)108-75)111-76-67(101)65(99)69(56(45-87)109-76)110-74-60(80-48(3)89)71(62(96)53(42-84)106-74)112-77-68(102)73(63(97)54(43-85)107-77)114-79(78(103)104)40-51(91)59(82-58(94)46-88)72(113-79)61(95)52(92)41-83/h36,38,49-56,59-77,83-88,90-92,95-102H,4-35,37,39-47H2,1-3H3,(H,80,89)(H,81,93)(H,82,94)(H,103,104)/p-1/b38-36+/t49-,50+,51?,52+,53?,54?,55?,56?,59+,60?,61+,62-,63-,64+,65+,66?,67?,68?,69-,70+,71+,72?,73-,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BY05 BIYWAAVVGJJOJT-RZBBTYPTSA-M MNXM23118 Galbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C63H113N2O26 -1 1314.5697 InChI=1S/C63H114N2O26/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(71)39(65-46(74)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)37-84-59-53(80)51(78)55(44(35-68)86-59)88-61-54(81)58(56(45(36-69)87-61)89-60-52(79)50(77)49(76)43(34-67)85-60)91-63(62(82)83)32-41(72)47(64-38(3)70)57(90-63)48(75)42(73)33-66/h28,30,39-45,47-61,66-69,71-73,75-81H,4-27,29,31-37H2,1-3H3,(H,64,70)(H,65,74)(H,82,83)/p-1/b30-28+/t39-,40+,41?,42+,43?,44?,45?,47+,48+,49-,50-,51+,52?,53?,54?,55+,56-,57?,58+,59+,60-,61-,63-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DC01 TUOHBZXVBZCEDF-HRMPCNQISA-M MNXM23119 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C102H179N5O52 0 2307.515 InChI=1S/C102H179N5O52/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-52(121)51(107-62(122)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-140-97-80(136)78(134)87(61(44-116)150-97)153-101-83(139)90(71(127)56(39-111)145-101)157-95-65(105-49(6)119)75(131)85(59(42-114)148-95)151-99-81(137)88(69(125)54(37-109)143-99)155-94-64(104-48(5)118)74(130)84(58(41-113)147-94)152-100-82(138)89(70(126)55(38-110)144-100)156-96-66(106-50(7)120)76(132)86(60(43-115)149-96)154-102-92(159-98-79(135)77(133)67(123)46(3)141-98)91(72(128)57(40-112)146-102)158-93-63(103-47(4)117)73(129)68(124)53(36-108)142-93/h32,34,46,51-61,63-102,108-116,121,123-139H,8-31,33,35-45H2,1-7H3,(H,103,117)(H,104,118)(H,105,119)(H,106,120)(H,107,122)/b34-32+/t46?,51-,52+,53?,54?,55?,56?,57?,58?,59?,60?,61?,63?,64?,65?,66?,67+,68-,69-,70-,71-,72-,73+,74+,75+,76+,77?,78+,79-,80?,81?,82?,83?,84+,85+,86+,87+,88-,89-,90-,91-,92?,93+,94-,95-,96-,97+,98+,99-,100-,101-,102-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9NC(C)=O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CT01 QWZYXQASNSSSFM-QALPJOKVSA-N MNXM23120 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C66H120N2O27 0 1373.6562 InChI=1S/C66H120N2O27/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(74)40(68-46(75)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-86-63-56(84)54(82)58(45(36-72)91-63)92-65-57(85)60(51(79)44(35-71)89-65)94-62-47(67-39(4)73)59(50(78)43(34-70)88-62)93-66-61(53(81)49(77)42(33-69)90-66)95-64-55(83)52(80)48(76)38(3)87-64/h29,31,38,40-45,47-66,69-72,74,76-85H,5-28,30,32-37H2,1-4H3,(H,67,73)(H,68,75)/b31-29+/t38?,40-,41+,42?,43?,44?,45?,47?,48+,49-,50+,51-,52?,53-,54+,55-,56?,57?,58+,59+,60-,61?,62-,63+,64+,65-,66-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AD01 OWGHGIFGGDERDI-PUVPQVJXSA-N MNXM23121 5beta-Cholestane-2beta,3alpha,7alpha,12alpha,26-pentol C27H48O5 0 452.667 InChI=1S/C27H48O5/c1-15(14-28)6-5-7-16(2)18-8-9-19-25-20(12-24(32)27(18,19)4)26(3)13-23(31)21(29)10-17(26)11-22(25)30/h15-25,28-32H,5-14H2,1-4H3/t15?,16-,17+,18-,19+,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)CO)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030004 HULTZIXIJZAWNK-QNZXEWCPSA-N MNXM23122 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C105H182N5O57 -1 2426.5684 InChI=1S/C105H183N5O57/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-51(124)50(109-63(127)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)45-148-98-81(141)79(139)89(61(43-119)157-98)162-101-82(142)91(71(131)55(37-113)152-101)163-96-67(107-48(4)122)76(136)87(59(41-117)155-96)160-102-84(144)93(74(134)62(158-102)46-149-95-66(106-47(3)121)75(135)86(58(40-116)154-95)159-100-83(143)92(72(132)56(38-114)151-100)165-99-80(140)78(138)70(130)54(36-112)150-99)164-97-68(108-49(5)123)77(137)88(60(42-118)156-97)161-103-85(145)94(73(133)57(39-115)153-103)167-105(104(146)147)34-52(125)65(110-64(128)44-120)90(166-105)69(129)53(126)35-111/h30,32,50-62,65-103,111-120,124-126,129-145H,6-29,31,33-46H2,1-5H3,(H,106,121)(H,107,122)(H,108,123)(H,109,127)(H,110,128)(H,146,147)/p-1/b32-30+/t50-,51+,52?,53+,54?,55?,56?,57?,58?,59?,60?,61?,62?,65+,66?,67?,68?,69+,70-,71-,72-,73-,74-,75+,76+,77+,78-,79+,80?,81?,82?,83?,84?,85?,86+,87+,88+,89+,90?,91-,92-,93-,94-,95+,96-,97-,98+,99-,100-,101-,102-,103-,105-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(=O)CO)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GU01 JQMMDHKTWFKOAR-MSNQZESISA-M MNXM23123 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C103H181N4O49 -1 2259.5372 InChI=1S/C103H182N4O49/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-66(120)107-56(57(117)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)49-139-96-83(134)79(130)86(62(46-111)147-96)149-100-84(135)92(75(126)65(148-100)50-140-94-68(105-54(6)115)90(152-98-81(132)77(128)71(122)52(4)142-98)87(63(47-112)145-94)151-99-82(133)78(129)73(124)60(44-109)143-99)154-95-69(106-55(7)116)91(88(64(48-113)146-95)150-97-80(131)76(127)70(121)51(3)141-97)153-101-85(136)93(74(125)61(45-110)144-101)156-103(102(137)138)42-58(118)67(104-53(5)114)89(155-103)72(123)59(119)43-108/h38,40,51-52,56-65,67-101,108-113,117-119,121-136H,8-37,39,41-50H2,1-7H3,(H,104,114)(H,105,115)(H,106,116)(H,107,120)(H,137,138)/p-1/b40-38+/t51?,52?,56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,67+,68?,69?,70+,71+,72+,73-,74-,75-,76?,77?,78-,79+,80-,81-,82?,83?,84?,85?,86+,87+,88+,89?,90+,91+,92-,93-,94+,95-,96+,97+,98+,99-,100-,101-,103-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DO04 CZEZWEPMJNQXKU-JSSNWKMXSA-M MNXM23124 NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta1-6(GalNAcbeta1-3Galalpha1-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C97H170N5O46 -1 2142.3941 InChI=1S/C97H171N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-64(117)102-53(54(114)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-133-92-78(127)77(126)83(61(45-108)139-92)143-94-80(129)87(146-93-79(128)86(72(121)59(43-106)137-93)145-91-67(100-51(5)112)75(124)71(120)58(42-105)136-91)73(122)63(141-94)48-134-89-68(101-52(6)113)76(125)82(60(44-107)138-89)142-95-81(130)88(84(62(46-109)140-95)144-90-66(99-50(4)111)74(123)70(119)57(41-104)135-90)148-97(96(131)132)39-55(115)65(98-49(3)110)85(147-97)69(118)56(116)40-103/h35,37,53-63,65-95,103-109,114-116,118-130H,7-34,36,38-48H2,1-6H3,(H,98,110)(H,99,111)(H,100,112)(H,101,113)(H,102,117)(H,131,132)/p-1/b37-35+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,62?,63?,65+,66?,67?,68?,69+,70-,71-,72-,73-,74+,75+,76+,77+,78?,79?,80?,81?,82+,83+,84-,85?,86-,87-,88+,89+,90-,91-,92+,93-,94-,95-,97-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GX03 CGHBKGBHQHQJMV-JYZIKPBJSA-M MNXM23125 2'-Hydroxy-7,3',4'-trimethoxyisoflavone C18H16O6 0 328.316 InChI=1S/C18H16O6/c1-21-10-4-5-12-15(8-10)24-9-13(16(12)19)11-6-7-14(22-2)18(23-3)17(11)20/h4-9,20H,1-3H3 COc1ccc2c(c1)occ(-c1ccc(OC)c(OC)c1O)c2=O lipidmaps:LMPK12050090 KVFOZJPYRDSYGP-UHFFFAOYSA-N MNXM23126 3,3-dimethyl-nonanoic acid C11H21O2 -1 185.2838 InChI=1S/C11H22O2/c1-4-5-6-7-8-11(2,3)9-10(12)13/h4-9H2,1-3H3,(H,12,13)/p-1 CCCCCCC(C)(C)CC([O-])=O lipidmaps:LMFA01020155 YTISNWDNLZEHQA-UHFFFAOYSA-M MNXM23127 5,8-Dihydroxy-6,7-dimethoxyflavone C17H14O6 0 314.2895 InChI=1S/C17H14O6/c1-21-16-13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)14(20)17(16)22-2/h3-8,19-20H,1-2H3 COc1c(O)c2oc(cc(=O)c2c(O)c1OC)-c1ccccc1 lipidmaps:LMPK12111431 RXSYNUMMIWXLLC-UHFFFAOYSA-N MNXM23128 3beta,6alpha-dihydroxy-5alpha-pregn-9(11)-en-20-one C21H32O3 0 332.477 InChI=1S/C21H32O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h7,13-16,18-19,23-24H,4-6,8-11H2,1-3H3/t13-,14-,15+,16-,18+,19-,20+,21+/m0/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)=O lipidmaps:LMST02030208 KFNFTGFTYYZZRD-VYXAABIESA-N MNXM23130 (5Z,8Z,11Z,14Z)-eicosatetraenedioate C20H28O4 -2 332.435 InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/p-2/b3-1-,6-4-,9-7-,12-10- [O-]C(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O chebi:76647 BGOJKUCHTMYINI-DTLRTWKJSA-L MNXM23131 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505EE00 MNXM23132 Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside) C43H48O23 0 932.8274 InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)35(54)38(57)42(65-29)66-40-36(55)32(51)28(15-45)64-43(40)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,50-57H,14-16H2,1H3,(H2-,46,47,48,49)/t27?,28?,29?,31-,32-,33-,34+,35+,36+,37?,38?,40?,41-,42+,43-/m1/s1 COc1cc(\C=C\C(=O)OCC2O[C@@H](OC3[C@H](Oc4cc5c(O[C@@H]6OC(CO)[C@@H](O)[C@H](O)C6O)cc([O-])cc5[o+]c4-c4ccc(O)cc4)OC(CO)[C@@H](O)[C@@H]3O)C(O)[C@@H](O)[C@@H]2O)ccc1O lipidmaps:LMPK12010071 UGTGIJBSJYTLCT-RJDDHPLASA-N MNXM23133 GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505DP00 MNXM23134 5,7,2',5'-Tetrahydroxyflavanone 7-O-rutinoside C27H32O15 0 596.534 InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)12-4-10(28)2-3-13(12)29/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9?,16?,18?,20-,21+,22?,23-,24-,25?,26+,27+/m0/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc(O)c4C(=O)CC(Oc4c3)c3cc(O)ccc3O)C(O)[C@@H](O)[C@@H]2O)[C@@H](O)C(O)[C@H]1O lipidmaps:LMPK12140107 WGQQLWYEBJNTFC-WOQYTYIYSA-N MNXM23136 NeuAcalpha2-3Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C99H173N4O45 -1 2139.4333 InChI=1S/C99H174N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(117)103-56(57(114)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-133-93-80(128)78(126)84(65(50-110)140-93)141-95-81(129)87(73(121)61(46-106)136-95)144-91-68(101-54(5)112)76(124)83(64(49-109)139-91)142-97-90(146-94-79(127)77(125)70(118)52(3)134-94)89(75(123)63(48-108)138-97)145-92-69(102-55(6)113)85(72(120)60(45-105)135-92)143-96-82(130)88(74(122)62(47-107)137-96)148-99(98(131)132)43-58(115)67(100-53(4)111)86(147-99)71(119)59(116)44-104/h21-22,39,41,52,56-65,67-97,104-110,114-116,118-130H,7-20,23-38,40,42-51H2,1-6H3,(H,100,111)(H,101,112)(H,102,113)(H,103,117)(H,131,132)/p-1/b22-21-,41-39+/t52?,56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,67+,68?,69?,70+,71+,72-,73-,74-,75-,76+,77?,78+,79-,80?,81?,82?,83+,84+,85+,86?,87-,88-,89-,90?,91-,92+,93+,94+,95-,96-,97-,99-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FM07 HMYOUVNBSQLTET-SSYHUDPWSA-M MNXM23137 5,3',4'-Trihydroxy-3,6,7,8-tetramethoxyflavone C19H18O9 0 390.3408 InChI=1S/C19H18O9/c1-24-16-12(22)11-13(23)17(25-2)19(27-4)18(26-3)15(11)28-14(16)8-5-6-9(20)10(21)7-8/h5-7,20-21,23H,1-4H3 COc1c(O)c2c(oc(-c3ccc(O)c(O)c3)c(OC)c2=O)c(OC)c1OC lipidmaps:LMPK12113334 WQDGAXUSPJAKPY-UHFFFAOYSA-N MNXM23138 4alpha-Methyl-23-methylene-cholest-5-en-3beta-ol C29H48O 0 412.6908 InChI=1S/C29H48O/c1-18(2)16-19(3)17-20(4)23-10-11-25-22-8-9-24-21(5)27(30)13-15-29(24,7)26(22)12-14-28(23,25)6/h9,18,20-23,25-27,30H,3,8,10-17H2,1-2,4-7H3/t20?,21-,22?,23+,25?,26?,27-,28+,29-/m0/s1 CC(C)CC(=C)CC(C)[C@H]1CCC2C3CC=C4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C lipidmaps:LMST01060004 YYQWMFCHVURGJF-ZSUMPIRUSA-N MNXM23139 GalNAcbeta1-3(Fucalpha2-3Galbeta1-3GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C84H151N3O37 0 1795.0956 InChI=1S/C84H151N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(97)87-48(49(96)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-111-81-67(106)65(104)71(53(41-91)116-81)120-82-68(107)66(105)72(54(42-92)117-82)121-84-70(109)76(124-79-57(85-46(4)94)63(102)60(99)50(38-88)113-79)73(55(43-93)118-84)122-80-58(86-47(5)95)74(61(100)51(39-89)114-80)123-83-69(108)75(62(101)52(40-90)115-83)119-77-64(103)59(98)45(3)112-78(77)110/h34,36,45,48-55,57-84,88-93,96,98-110H,6-33,35,37-44H2,1-5H3,(H,85,94)(H,86,95)(H,87,97)/b36-34+/t45?,48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59+,60-,61-,62-,63+,64?,65+,66+,67?,68?,69?,70?,71+,72-,73-,74+,75-,76+,77-,78+,79-,80-,81+,82-,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BN03 ROONLSTYLHRDLY-SEOANLCGSA-N MNXM23140 3beta,7beta-Dihydroxy-5alpha-cholan-24-oic Acid C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010039 RUDATBOHQWOJDD-IMRDPUKRSA-M MNXM23141 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C76H140N2O27 0 1513.922 InChI=1S/C76H140N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-56(85)78-50(51(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-96-73-66(94)64(92)69(55(46-82)101-73)102-75-67(95)70(60(88)53(44-80)98-75)104-72-57(77-49(4)83)61(89)68(54(45-81)100-72)103-76-71(63(91)59(87)52(43-79)99-76)105-74-65(93)62(90)58(86)48(3)97-74/h39,41,48,50-55,57-76,79-82,84,86-95H,5-38,40,42-47H2,1-4H3,(H,77,83)(H,78,85)/b41-39+/t48?,50-,51+,52?,53?,54?,55?,57?,58+,59-,60-,61+,62?,63-,64+,65-,66?,67?,68+,69+,70-,71?,72-,73+,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AD06 WGCQRAAIAYRWIL-DVAOPTFQSA-N MNXM23142 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C82H147N3O37 0 1767.0425 InChI=1S/C82H147N3O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(95)85-46(47(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-109-78-67(106)65(104)70(53(41-91)116-78)117-80-68(107)73(61(100)51(39-89)113-80)120-76-55(83-44(4)92)71(59(98)49(37-87)111-76)118-81-69(108)74(62(101)52(40-90)114-81)121-77-56(84-45(5)93)72(60(99)50(38-88)112-77)119-82-75(64(103)58(97)48(36-86)115-82)122-79-66(105)63(102)57(96)43(3)110-79/h32,34,43,46-53,55-82,86-91,94,96-108H,6-31,33,35-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,95)/b34-32+/t43?,46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57+,58-,59+,60+,61-,62-,63?,64-,65+,66-,67?,68?,69?,70+,71+,72+,73-,74-,75?,76-,77-,78+,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AN02 SQHDGWZQCPPWCQ-MPMRAVCXSA-N MNXM23143 2',4'-Dihydroxy-3'-(1,1-dimethyl-2-propenyl)chalcone C20H19O3 -1 307.3636 InChI=1S/C20H20O3/c1-4-20(2,3)18-17(22)13-11-15(19(18)23)16(21)12-10-14-8-6-5-7-9-14/h4-13,22-23H,1H2,2-3H3/p-1/b12-10+ CC(C)(C=C)c1c(O)ccc(C(=O)\C=C\c2ccccc2)c1[O-] lipidmaps:LMPK12120008 ATYPSCXFVMUEII-ZRDIBKRKSA-M MNXM23144 2,3,4,5,2',3',4',6'-Octamethoxychalcone C23H28O9 0 448.463 InChI=1S/C23H28O9/c1-25-15-12-17(27-3)20(29-5)22(31-7)18(15)14(24)10-9-13-11-16(26-2)21(30-6)23(32-8)19(13)28-4/h9-12H,1-8H3/b10-9+ COc1cc(OC)c(C(=O)\C=C\c2cc(OC)c(OC)c(OC)c2OC)c(OC)c1OC lipidmaps:LMPK12120352 KQMYMHDMSRHGLM-MDZDMXLPSA-N MNXM23147 5,7,4'-Trihydroxy-8-methyl-6-prenylflavanone C21H22O5 0 354.3964 InChI=1S/C21H22O5/c1-11(2)4-9-15-19(24)12(3)21-18(20(15)25)16(23)10-17(26-21)13-5-7-14(22)8-6-13/h4-8,17,22,24-25H,9-10H2,1-3H3/t17-/m0/s1 CC(C)=CCc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1 lipidmaps:LMPK12140294 DBAAXPIMQWCLHT-KRWDZBQOSA-N MNXM23148 GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C68H123N3O28 0 1430.7075 InChI=1S/C68H123N3O28/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(79)41(71-48(80)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-90-66-57(87)56(86)60(46(36-75)94-66)96-68-59(89)63(61(47(37-76)95-68)97-64-49(69-39(3)77)54(84)51(81)43(33-72)91-64)99-67-58(88)62(53(83)45(35-74)93-67)98-65-50(70-40(4)78)55(85)52(82)44(34-73)92-65/h29,31,41-47,49-68,72-76,79,81-89H,5-28,30,32-38H2,1-4H3,(H,69,77)(H,70,78)(H,71,80)/b31-29+/t41-,42+,43?,44?,45?,46?,47?,49?,50?,51-,52+,53-,54+,55+,56+,57?,58?,59?,60+,61-,62-,63+,64-,65-,66+,67+,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DP01 KHHGRVVKUHFPQM-MSZCKQGJSA-N MNXM23149 3,4-Dihydroxychalcone 4-beta-L-arabinopyranosyl-(1->4)-galactoside C26H30O12 0 534.5092 InChI=1S/C26H30O12/c27-11-19-24(38-25-22(33)20(31)17(30)12-35-25)21(32)23(34)26(37-19)36-18-9-7-13(10-16(18)29)6-8-15(28)14-4-2-1-3-5-14/h1-10,17,19-27,29-34H,11-12H2/b8-6+/t17-,19+,20-,21+,22+,23+,24-,25+,26+/m0/s1 OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)c3ccccc3)cc2O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O lipidmaps:LMPK12120196 JXPISHHFQKDJPD-ZJEJXGDJSA-N MNXM23150 2,3,8,10-Tetrahydroxy[2]benzopyrano[4,3-b][1]benzopyran-7(5H)-one C16H9O7 -1 313.239 InChI=1S/C16H10O7/c17-7-2-11(20)13-12(3-7)23-15-8-4-10(19)9(18)1-6(8)5-22-16(15)14(13)21/h1-4,17-20H,5H2/p-1 Oc1cc2COc3c(oc4cc([O-])cc(O)c4c3=O)-c2cc1O lipidmaps:LMPK12113387 WOLQFWZOEYHATG-UHFFFAOYSA-M MNXM23151 Galbeta1-3(GlcNAcbeta1-6)GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C74H133N3O33 0 1592.8481 InChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(85)42(77-50(86)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-99-71-62(96)59(93)65(47(36-81)104-71)107-73-63(97)60(94)66(48(37-82)105-73)108-74-64(98)68(55(89)46(35-80)103-74)110-70-52(76-41(4)84)67(109-72-61(95)58(92)54(88)45(34-79)102-72)56(90)49(106-70)39-100-69-51(75-40(3)83)57(91)53(87)44(33-78)101-69/h29,31,42-49,51-74,78-82,85,87-98H,5-28,30,32-39H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b31-29+/t42-,43+,44?,45?,46?,47?,48?,49?,51?,52?,53+,54-,55-,56-,57+,58-,59+,60+,61?,62?,63?,64?,65+,66-,67+,68-,69+,70-,71+,72-,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AF01 PUPKDZDNIYRFCW-YTPIHVBOSA-N MNXM23152 16-oxo-heptadecanoic acid C17H31O3 -1 283.4268 InChI=1S/C17H32O3/c1-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(19)20/h2-15H2,1H3,(H,19,20)/p-1 CC(=O)CCCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01060107 APFVJHNDSBIJTB-UHFFFAOYSA-M MNXM23153 1-O-alpha-D-glucopyranosyl-(2-hexadecanoyloxy)-eicosan-1-ol C42H82O8 0 715.0957 InChI=1S/C42H82O8/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-36(35-48-42-41(47)40(46)39(45)37(34-43)50-42)49-38(44)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h36-37,39-43,45-47H,3-35H2,1-2H3/t36?,37?,39-,40?,41+,42+/m1/s1 CCCCCCCCCCCCCCCCCCC(CO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC lipidmaps:LMFA13010004 UYWVHVKHISMCFK-NKXYKAQSSA-N MNXM23154 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C114H202N6O53 0 2504.8321 InChI=1S/C114H202N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(136)120-62(63(135)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-154-110-92(149)91(148)97(72(54-129)164-110)166-111-93(150)103(87(144)69(51-126)161-111)172-108-79(119-61(7)134)100(84(141)68(50-125)159-108)169-114-96(153)104(173-109-78(118-60(6)133)99(83(140)67(49-124)160-109)168-113-95(152)102(86(143)71(53-128)163-113)171-107-76(116-58(4)131)90(147)81(138)65(47-122)158-107)88(145)73(165-114)56-155-105-77(117-59(5)132)98(82(139)66(48-123)156-105)167-112-94(151)101(85(142)70(52-127)162-112)170-106-75(115-57(3)130)89(146)80(137)64(46-121)157-106/h42,44,62-73,75-114,121-129,135,137-153H,8-41,43,45-56H2,1-7H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,136)/b44-42+/t62-,63+,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,75?,76?,77?,78?,79?,80-,81-,82+,83+,84+,85-,86-,87-,88-,89+,90+,91+,92?,93?,94?,95?,96?,97+,98+,99+,100+,101-,102-,103-,104-,105+,106-,107+,108-,109-,110+,111-,112-,113-,114-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BK06 PMBCDDGRHMUXAH-MEXDHMQVSA-N MNXM23155 GalNAcbeta1-3Galalpha1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C78H141N3O28 0 1568.9574 InChI=1S/C78H141N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(89)81-51(52(88)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-100-76-68(97)67(96)71(56(46-85)105-76)107-78-70(99)73(64(93)57(106-78)48-101-74-59(79-49(3)86)65(94)61(90)53(43-82)102-74)109-77-69(98)72(63(92)55(45-84)104-77)108-75-60(80-50(4)87)66(95)62(91)54(44-83)103-75/h19-20,39,41,51-57,59-78,82-85,88,90-99H,5-18,21-38,40,42-48H2,1-4H3,(H,79,86)(H,80,87)(H,81,89)/b20-19-,41-39+/t51-,52+,53?,54?,55?,56?,57?,59?,60?,61+,62-,63-,64-,65+,66+,67+,68?,69?,70?,71+,72-,73-,74+,75-,76+,77+,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AO08 RQANVHGDVVNPRC-KIDILMPLSA-N MNXM23156 5,7,8-Trihydroxy-3,6,4'-trimethoxy-flavone 8-isovalerate C23H24O9 0 444.4313 InChI=1S/C23H24O9/c1-11(2)10-14(24)31-23-18(27)21(29-4)16(25)15-17(26)22(30-5)19(32-20(15)23)12-6-8-13(28-3)9-7-12/h6-9,11,25,27H,10H2,1-5H3 COc1ccc(cc1)-c1oc2c(OC(=O)CC(C)C)c(O)c(OC)c(O)c2c(=O)c1OC lipidmaps:LMPK12113305 PVQRYAUIDUWRKS-UHFFFAOYSA-N MNXM23157 2-hexadecynoic acid C16H27O2 -1 251.3849 InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-13H2,1H3,(H,17,18)/p-1 CCCCCCCCCCCCCC#CC([O-])=O lipidmaps:LMFA01030494 MECFGCCEVOFCNS-UHFFFAOYSA-M MNXM23158 2-(3-hydroxyphytanyl)-3-phytanyl-sn-glycerol C43H88O4 0 669.1564 InChI=1S/C43H88O4/c1-35(2)17-11-19-37(5)21-13-23-39(7)24-15-26-41(9)28-31-46-34-42(33-44)47-32-30-43(10,45)29-16-27-40(8)25-14-22-38(6)20-12-18-36(3)4/h35-42,44-45H,11-34H2,1-10H3/t37-,38-,39-,40-,41-,42-,43?/m1/s1 [H][C@@](CO)(COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OCCC(C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C lipidmaps:LMGL02030034 IBICZHRDUBYSLR-XCVAUWNCSA-N MNXM23159 Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C58H109NO18 0 1108.482 InChI=1S/C58H109NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-46(64)59-41(42(63)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)40-72-56-52(70)50(68)54(45(39-62)75-56)76-58-53(71)55(48(66)44(38-61)74-58)77-57-51(69)49(67)47(65)43(37-60)73-57/h33,35,41-45,47-58,60-63,65-71H,3-32,34,36-40H2,1-2H3,(H,59,64)/b35-33+/t41-,42+,43?,44?,45?,47-,48-,49-,50+,51?,52?,53?,54+,55-,56+,57+,58-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CZ04 VPPNKGJGSZXLQD-VTNPCOHYSA-N MNXM23160 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C98H169N5O49 -2 2201.3957 InChI=1S/C98H171N5O49/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(120)103-52(53(116)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-137-91-77(129)76(128)83(63(46-111)143-91)146-93-79(131)87(71(123)58(41-106)139-93)148-89-67(101-50(5)114)74(126)81(61(44-109)141-89)144-92-78(130)86(70(122)57(40-105)138-92)147-90-68(102-51(6)115)75(127)82(62(45-110)142-90)145-94-80(132)88(72(124)59(42-107)140-94)152-98(96(135)136)38-55(118)66(100-49(4)113)85(151-98)73(125)60(43-108)149-97(95(133)134)37-54(117)65(99-48(3)112)84(150-97)69(121)56(119)39-104/h33,35,52-63,65-94,104-111,116-119,121-132H,7-32,34,36-47H2,1-6H3,(H,99,112)(H,100,113)(H,101,114)(H,102,115)(H,103,120)(H,133,134)(H,135,136)/p-2/b35-33+/t52-,53+,54?,55?,56+,57?,58?,59?,60+,61?,62?,63?,65+,66+,67?,68?,69+,70-,71-,72-,73+,74+,75+,76+,77?,78?,79?,80?,81+,82+,83+,84?,85?,86-,87-,88-,89-,90-,91+,92-,93-,94-,97+,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@@H](CO)O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GB02 MQKQJEHFJIUQQW-RNWPRUHOSA-L MNXM23161 3-O-(Rhaa1-2(Glcb1-4)Glcb)-(25R)-spirost-5en-3beta-ol C46H76O17 0 901.0854 InChI=1S/C46H76O17/c1-7-26-29(63-46(6)15-10-21(2)20-56-46)17-28-25-9-8-23-16-24(11-13-44(23,4)27(25)12-14-45(26,28)5)58-43-40(62-41-36(53)34(51)32(49)22(3)57-41)38(55)39(31(19-48)60-43)61-42-37(54)35(52)33(50)30(18-47)59-42/h8,21-22,24-43,47-55H,7,9-20H2,1-6H3/t21-,22?,24+,25-,26+,27+,28+,29+,30?,31?,32+,33-,34?,35+,36+,37?,38+,39-,40?,41+,42+,43-,44+,45-,46+/m1/s1 [H][C@@]12C[C@H](O[C@@]3(C)CC[C@@H](C)CO3)[C@H](CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)O[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O[C@@H]1OC(C)[C@H](O)C(O)[C@@H]1O lipidmaps:LMST01080090 MYDZGGSYTCKYCZ-PHDGHQQXSA-N MNXM23162 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C112H196N6O57 0 2538.7606 InChI=1S/C112H196N6O57/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-68(134)118-56(57(133)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)48-154-107-89(150)87(148)96(66(47-127)165-107)169-110-91(152)98(78(139)61(42-122)160-110)172-105-72(116-54(7)131)84(145)94(64(45-125)163-105)168-111-92(153)99(80(141)67(166-111)49-155-102-71(115-53(6)130)83(144)93(63(44-124)162-102)167-109-90(151)97(77(138)60(41-121)159-109)171-103-69(113-51(4)128)81(142)75(136)58(39-119)157-103)173-106-73(117-55(8)132)85(146)95(65(46-126)164-106)170-112-101(175-108-88(149)86(147)74(135)50(3)156-108)100(79(140)62(43-123)161-112)174-104-70(114-52(5)129)82(143)76(137)59(40-120)158-104/h35,37,50,56-67,69-112,119-127,133,135-153H,9-34,36,38-49H2,1-8H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,134)/b37-35+/t50?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73?,74+,75-,76-,77-,78-,79-,80-,81+,82+,83+,84+,85+,86?,87+,88-,89?,90?,91?,92?,93+,94+,95+,96+,97-,98-,99-,100-,101?,102+,103-,104-,105-,106-,107+,108+,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DY02 UKWPWEFCLBVPLF-ALUJCMTBSA-N MNXM23163 6-hydroxy-7E,9Z-Octadecadiene-11,13,15,17-tetraynoic acid C18H15O3 -1 279.3104 InChI=1S/C18H16O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)15-12-13-16-18(20)21/h1,9-11,14,17,19H,12-13,15-16H2,(H,20,21)/p-1/b10-9-,14-11+ OC(CCCCC([O-])=O)\C=C\C=C/C#CC#CC#CC#C lipidmaps:LMFA01030724 GOOGOKNSXZDSND-TVFNDYRWSA-M MNXM23164 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GlcNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C116H202N6O61 0 2656.8487 InChI=1S/C116H202N6O61/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-57(137)56(122-68(138)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)47-160-110-92(157)89(154)96(66(46-131)172-110)174-113-93(158)99(80(145)62(42-127)168-113)178-108-72(120-54(8)135)97(78(143)60(40-125)166-108)176-114-94(159)100(179-109-73(121-55(9)136)98(79(144)61(41-126)167-109)177-116-104(183-112-91(156)88(153)75(140)50(4)163-112)102(82(147)64(44-129)170-116)181-107-70(118-52(6)133)85(150)77(142)59(39-124)165-107)83(148)67(173-114)48-161-105-71(119-53(7)134)86(151)95(65(45-130)171-105)175-115-103(182-111-90(155)87(152)74(139)49(3)162-111)101(81(146)63(43-128)169-115)180-106-69(117-51(5)132)84(149)76(141)58(38-123)164-106/h34,36,49-50,56-67,69-116,123-131,137,139-159H,10-33,35,37-48H2,1-9H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,136)(H,122,138)/b36-34+/t49?,50?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73?,74+,75+,76+,77-,78+,79+,80-,81-,82-,83-,84+,85+,86+,87?,88?,89+,90-,91-,92?,93?,94?,95+,96+,97+,98+,99-,100-,101-,102-,103?,104?,105+,106-,107+,108-,109-,110+,111+,112+,113-,114-,115-,116-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BQ01 HKLLLDRPPKSZSU-ZQUVWREFSA-N MNXM23165 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C100H173N5O49 -2 2229.4488 InChI=1S/C100H175N5O49/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(122)105-54(55(118)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)49-139-93-79(131)78(130)85(65(48-113)145-93)148-95-81(133)89(73(125)60(43-108)141-95)150-91-69(103-52(5)116)76(128)83(63(46-111)143-91)146-94-80(132)88(72(124)59(42-107)140-94)149-92-70(104-53(6)117)77(129)84(64(47-112)144-92)147-96-82(134)90(74(126)61(44-109)142-96)154-100(98(137)138)40-57(120)68(102-51(4)115)87(153-100)75(127)62(45-110)151-99(97(135)136)39-56(119)67(101-50(3)114)86(152-99)71(123)58(121)41-106/h35,37,54-65,67-96,106-113,118-121,123-134H,7-34,36,38-49H2,1-6H3,(H,101,114)(H,102,115)(H,103,116)(H,104,117)(H,105,122)(H,135,136)(H,137,138)/p-2/b37-35+/t54-,55+,56?,57?,58+,59?,60?,61?,62+,63?,64?,65?,67+,68+,69?,70?,71+,72-,73-,74-,75+,76+,77+,78+,79?,80?,81?,82?,83+,84+,85+,86?,87?,88-,89-,90-,91-,92-,93+,94-,95-,96-,99+,100-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@@H](CO)O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GB03 DBZUOLSPOAMSBK-DVPFBVCISA-L MNXM23166 3,7,11-Trimethyl-6E,10-dodecadienal C15H26O 0 222.3663 InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,12,15H,5-6,8,10-11H2,1-4H3/b14-9+ [H]C(=O)CC(C)CC\C=C(/C)CCC=C(C)C lipidmaps:LMFA06000168 ITBYWGRSPHMAEE-NTEUORMPSA-N MNXM23167 15,20-dihydroxycholest-4,14-dien-3,16-dione C27H40O4 0 428.6041 InChI=1S/C27H40O4/c1-16(2)7-6-12-27(5,31)24-23(30)22(29)21-19-9-8-17-15-18(28)10-13-25(17,3)20(19)11-14-26(21,24)4/h15-16,19-20,24,29,31H,6-14H2,1-5H3/t19-,20+,24+,25+,26+,27?/m1/s1 [H][C@@]1(C(=O)C(O)=C2[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)(O)CCCC(C)C lipidmaps:LMST01010314 RPOZHMVPPTWLDB-JXGGVMLASA-N MNXM23168 3alpha-Hydroxy-12-oxo-5beta-chola-7,9(11)-dien-24-oic Acid C24H33O4 -1 385.517 InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h6,13-16,18-19,25H,4-5,7-12H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,18-,19+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])C3=CC[C@]4([H])C[C@H](O)CC[C@]4(C)C3=CC(=O)[C@]12C lipidmaps:LMST04010384 ZBOSYSDRXVXLAH-YLDMDQPTSA-M MNXM23169 5,6-Dihydroxy-7-methoxyflavone 6-O-beta-D-glucopyranoside C22H22O10 0 446.4041 InChI=1S/C22H22O10/c1-29-14-8-13-16(11(24)7-12(30-13)10-5-3-2-4-6-10)18(26)21(14)32-22-20(28)19(27)17(25)15(9-23)31-22/h2-8,15,17,19-20,22-23,25-28H,9H2,1H3/t15?,17-,19+,20?,22+/m1/s1 COc1cc2oc(cc(=O)c2c(O)c1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)-c1ccccc1 lipidmaps:LMPK12111094 ODYLPRCHWVWSMT-CIIGYETHSA-N MNXM23170 NeuAcalpha2-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C81H144N3O31 -1 1656.0121 InChI=1S/C81H145N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-68(101)66(99)71(58(47-88)109-77)111-78-69(102)67(100)72(59(48-89)110-78)112-79-70(103)75(65(98)57(46-87)108-79)113-76-62(83-51(4)91)74(64(97)56(45-86)107-76)115-81(80(104)105)43-54(93)61(82-50(3)90)73(114-81)63(96)55(94)44-85/h19-20,39,41,52-59,61-79,85-89,92-94,96-103H,5-18,21-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(H,104,105)/p-1/b20-19-,41-39+/t52-,53+,54?,55+,56?,57?,58?,59?,61+,62?,63+,64-,65-,66+,67+,68?,69?,70?,71+,72-,73?,74+,75-,76-,77+,78-,79-,81-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AH08 ZFFVVRJCAANFAR-DYMDAHRBSA-M MNXM23171 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C114H194N6O55 -4 2528.7696 InChI=1S/C114H198N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-78(141)120-64(65(134)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)58-160-104-91(149)90(148)94(76(56-127)163-104)165-106-93(151)102(95(77(57-128)164-106)166-103-83(119-63(7)133)96(86(144)72(52-123)161-103)167-105-92(150)101(87(145)73(53-124)162-105)174-113(109(156)157)48-68(137)80(116-60(4)130)98(171-113)85(143)71(140)51-122)175-114(110(158)159)49-69(138)82(118-62(6)132)100(173-114)89(147)75(55-126)169-112(108(154)155)47-67(136)81(117-61(5)131)99(172-112)88(146)74(54-125)168-111(107(152)153)46-66(135)79(115-59(3)129)97(170-111)84(142)70(139)50-121/h42,44,64-77,79-106,121-128,134-140,142-151H,8-41,43,45-58H2,1-7H3,(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,141)(H,152,153)(H,154,155)(H,156,157)(H,158,159)/p-4/b44-42+/t64-,65+,66?,67?,68?,69?,70+,71+,72?,73?,74+,75+,76?,77?,79+,80+,81+,82+,83?,84+,85+,86-,87-,88+,89+,90+,91?,92?,93?,94+,95-,96+,97?,98?,99?,100?,101-,102+,103-,104+,105-,106-,111+,112+,113-,114-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AU06 QYEXRISRLGURDO-ZEIVFKSJSA-J MNXM23172 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C99H174N5O47 -1 2186.4467 InChI=1S/C99H175N5O47/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-65(119)103-54(55(116)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)49-136-94-80(130)79(129)86(63(47-111)143-94)147-95-81(131)88(73(123)59(43-107)139-95)148-92-69(101-52(4)114)77(127)84(61(45-109)141-92)145-96-82(132)89(75(125)64(144-96)50-137-91-68(100-51(3)113)76(126)72(122)58(42-106)138-91)149-93-70(102-53(5)115)78(128)85(62(46-110)142-93)146-97-83(133)90(74(124)60(44-108)140-97)151-99(98(134)135)40-56(117)67(104-66(120)48-112)87(150-99)71(121)57(118)41-105/h36,38,54-64,67-97,105-112,116-118,121-133H,6-35,37,39-50H2,1-5H3,(H,100,113)(H,101,114)(H,102,115)(H,103,119)(H,104,120)(H,134,135)/p-1/b38-36+/t54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,64?,67+,68?,69?,70?,71+,72+,73-,74-,75-,76+,77+,78+,79+,80?,81?,82?,83?,84+,85+,86+,87?,88-,89-,90-,91+,92-,93-,94+,95-,96-,97-,99-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(=O)CO)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EP04 SMKJAMPXIQSFOD-ONUWAWAPSA-M MNXM23173 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(GalNAcbeta1-4Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0506AH00 MNXM23174 4'-Hydroxy-3,6-dimethoxy-6'',6''-dimethylpyrano[2,3:7,8]flavone C22H20O6 0 380.3906 InChI=1S/C22H20O6/c1-22(2)10-9-14-19-15(11-16(25-3)20(14)28-22)17(24)21(26-4)18(27-19)12-5-7-13(23)8-6-12/h5-11,23H,1-4H3 COc1cc2c(oc(-c3ccc(O)cc3)c(OC)c2=O)c2C=CC(C)(C)Oc12 lipidmaps:LMPK12111587 LBQMBIWFYFFSFY-UHFFFAOYSA-N MNXM23175 Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C70H130N2O23 0 1367.7808 InChI=1S/C70H130N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-62(86)59(83)65(52(44-75)91-68)94-70-63(87)60(84)64(53(45-76)92-70)93-67-55(71-47(3)77)66(57(81)51(43-74)89-67)95-69-61(85)58(82)56(80)50(42-73)90-69/h38,40,48-53,55-70,73-76,78,80-87H,4-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b40-38+/t48-,49+,50?,51?,52?,53?,55?,56-,57-,58-,59+,60+,61?,62?,63?,64-,65+,66+,67-,68+,69-,70-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AB06 UJQDXCBGGCVEGL-JCNUFXSFSA-N MNXM23176 10,13,16-Docosatriynoic acid C22H31O2 -1 327.4809 InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-5,8,11,14-21H2,1H3,(H,23,24)/p-1 CCCCCC#CCC#CCC#CCCCCCCCCC([O-])=O lipidmaps:LMFA01030685 QPBINMRNALMRNT-UHFFFAOYSA-M MNXM23177 Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C82H149N3O33 0 1705.0608 InChI=1S/C82H149N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-69(104)67(102)74(57(46-91)113-79)116-82-71(106)76(63(98)54(43-88)110-82)118-78-60(84-49(4)93)65(100)73(56(45-90)112-78)115-81-70(105)75(62(97)53(42-87)109-81)117-77-59(83-48(3)92)64(99)72(55(44-89)111-77)114-80-68(103)66(101)61(96)52(41-86)108-80/h37,39,50-57,59-82,86-91,94,96-106H,5-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64+,65+,66-,67+,68?,69?,70?,71?,72+,73+,74+,75-,76-,77-,78-,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AL05 HZFSILLSPDDQCN-CFYXJDHGSA-N MNXM23178 5,7,3',4'-Tetrahydroxy-3,6,5'-trimethoxyflavone C18H15O9 -1 375.3068 InChI=1S/C18H16O9/c1-24-11-5-7(4-8(19)13(11)21)16-18(26-3)15(23)12-10(27-16)6-9(20)17(25-2)14(12)22/h4-6,19-22H,1-3H3/p-1 COc1cc(cc(O)c1O)-c1oc2cc([O-])c(OC)c(O)c2c(=O)c1OC lipidmaps:LMPK12110612 SPLCCLBYRBKYMR-UHFFFAOYSA-M MNXM23179 Galalpha1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C68H126N2O23 0 1339.7276 InChI=1S/C68H126N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(76)70-46(47(75)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-86-66-61(84)59(82)63(50(42-73)90-66)92-68-62(85)64(93-67-60(83)58(81)55(78)49(41-72)89-67)56(79)51(91-68)44-87-65-53(69-45(3)74)57(80)54(77)48(40-71)88-65/h36,38,46-51,53-68,71-73,75,77-85H,4-35,37,39-44H2,1-3H3,(H,69,74)(H,70,76)/b38-36+/t46-,47+,48?,49?,50?,51?,53?,54+,55-,56-,57+,58-,59+,60?,61?,62?,63+,64-,65+,66+,67+,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AP05 NGFBTPXWJIXEND-FWXJMEFQSA-N MNXM23180 5,2',5'-Trihydroxy-6,7,8-trimethoxyflavone C18H16O8 0 360.3148 InChI=1S/C18H16O8/c1-23-16-14(22)13-11(21)7-12(9-6-8(19)4-5-10(9)20)26-15(13)17(24-2)18(16)25-3/h4-7,19-20,22H,1-3H3 COc1c(O)c2c(oc(cc2=O)-c2cc(O)ccc2O)c(OC)c1OC lipidmaps:LMPK12111426 PVSHCMCDBFRZFY-UHFFFAOYSA-N MNXM23181 Pelargonidin 3-rhamnoside-5-glucoside C27H30O14 0 578.5187 InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(37-10)40-17-8-14-15(38-25(17)11-2-4-12(29)5-3-11)6-13(30)7-16(14)39-27-24(36)22(34)20(32)18(9-28)41-27/h2-8,10,18-24,26-28,31-36H,9H2,1H3,(H-,29,30)/t10?,18?,19-,20+,21?,22-,23-,24?,26-,27+/m0/s1 CC1O[C@@H](Oc2cc3c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc([O-])cc3[o+]c2-c2ccc(O)cc2)[C@@H](O)C(O)[C@H]1O lipidmaps:LMPK12010092 MIRNSFCHJINZJP-LZUINGQPSA-N MNXM23182 GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C98H174N2O48 0 2148.4148 InChI=1S/C98H174N2O48/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-62(112)100-51(52(111)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)49-131-91-74(123)72(121)82(60(47-108)139-91)141-92-75(124)73(122)83(61(48-109)140-92)142-93-77(126)85(66(115)55(42-103)133-93)144-95-79(128)87(68(117)57(44-105)135-95)146-97-81(130)89(70(119)59(46-107)137-97)148-98-80(129)88(69(118)58(45-106)138-98)147-96-78(127)86(67(116)56(43-104)136-96)145-94-76(125)84(65(114)54(41-102)134-94)143-90-63(99-50(3)110)71(120)64(113)53(40-101)132-90/h18-19,36,38,51-61,63-98,101-109,111,113-130H,4-17,20-35,37,39-49H2,1-3H3,(H,99,110)(H,100,112)/b19-18-,38-36+/t51-,52+,53?,54?,55?,56?,57?,58?,59?,60?,61?,63?,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74?,75?,76?,77?,78?,79?,80?,81?,82+,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94+,95+,96+,97+,98+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9NC(C)=O)C8O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AZ07 FRYQHMXGNMXYCU-RFEXPVSESA-N MNXM23183 NeuAcalpha2-6Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C79H140N3O31 -1 1627.9589 InChI=1S/C79H141N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(92)82-50(51(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-104-75-68(100)66(98)70(56(45-86)108-75)110-77-69(101)73(64(96)55(44-85)107-77)112-74-60(81-49(4)88)71(63(95)54(43-84)106-74)111-76-67(99)65(97)62(94)57(109-76)47-105-79(78(102)103)41-52(90)59(80-48(3)87)72(113-79)61(93)53(91)42-83/h19-20,37,39,50-57,59-77,83-86,89-91,93-101H,5-18,21-36,38,40-47H2,1-4H3,(H,80,87)(H,81,88)(H,82,92)(H,102,103)/p-1/b20-19-,39-37+/t50-,51+,52?,53+,54?,55?,56?,57?,59+,60?,61+,62-,63+,64-,65-,66+,67?,68?,69?,70+,71+,72?,73-,74-,75+,76-,77-,79+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DY07 NXLBQCNSQNJWAG-OHTVXQPISA-M MNXM23184 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C119H206N5O60 -1 2666.907 InChI=1S/C119H207N5O60/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-74(141)124-61(62(138)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)54-163-111-94(157)91(154)101(72(53-133)173-111)177-114-95(158)103(82(145)66(47-127)167-114)179-109-77(122-59(6)136)87(150)98(70(51-131)171-109)175-115-96(159)104(180-110-78(123-60(7)137)88(151)99(71(52-132)172-110)176-116-97(160)105(83(146)67(48-128)168-116)184-119(118(161)162)44-63(139)75(120-57(4)134)102(183-119)80(143)64(140)45-125)85(148)73(174-115)55-164-108-76(121-58(5)135)86(149)100(69(50-130)170-108)178-117-107(182-112-92(155)89(152)79(142)56(3)165-112)106(84(147)68(49-129)169-117)181-113-93(156)90(153)81(144)65(46-126)166-113/h22-23,40,42,56,61-73,75-117,125-133,138-140,142-160H,8-21,24-39,41,43-55H2,1-7H3,(H,120,134)(H,121,135)(H,122,136)(H,123,137)(H,124,141)(H,161,162)/p-1/b23-22-,42-40+/t56?,61-,62+,63?,64+,65?,66?,67?,68?,69?,70?,71?,72?,73?,75+,76?,77?,78?,79+,80+,81-,82-,83-,84-,85-,86+,87+,88+,89?,90-,91+,92-,93?,94?,95?,96?,97?,98+,99+,100+,101+,102?,103-,104-,105-,106-,107?,108+,109-,110-,111+,112+,113-,114-,115-,116-,117-,119-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FZ07 NLAVBUPJFABJNL-NSEUACCKSA-M MNXM23185 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C99H173N4O49 -1 2203.4309 InChI=1S/C99H174N4O49/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-62(117)103-52(53(114)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)46-135-92-77(129)74(126)81(59(43-108)143-92)144-95-78(130)87(69(121)56(40-105)138-95)149-90-64(101-50(6)112)85(147-93-75(127)72(124)66(118)47(3)136-93)82(60(44-109)141-90)145-96-79(131)88(70(122)57(41-106)139-96)150-91-65(102-51(7)113)86(148-94-76(128)73(125)67(119)48(4)137-94)83(61(45-110)142-91)146-97-80(132)89(71(123)58(42-107)140-97)152-99(98(133)134)38-54(115)63(100-49(5)111)84(151-99)68(120)55(116)39-104/h34,36,47-48,52-61,63-97,104-110,114-116,118-132H,8-33,35,37-46H2,1-7H3,(H,100,111)(H,101,112)(H,102,113)(H,103,117)(H,133,134)/p-1/b36-34+/t47?,48?,52-,53+,54?,55+,56?,57?,58?,59?,60?,61?,63+,64?,65?,66+,67+,68+,69-,70-,71-,72?,73?,74+,75-,76-,77?,78?,79?,80?,81+,82+,83+,84?,85+,86+,87-,88-,89-,90-,91-,92+,93+,94+,95-,96-,97-,99-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EW02 YOJFGRBYIQUOJN-CGMKGRHDSA-M MNXM23186 9R-(2-cyclopentenyl)-1-nonanol C14H26O 0 210.3556 InChI=1S/C14H26O/c15-13-9-5-3-1-2-4-6-10-14-11-7-8-12-14/h7,11,14-15H,1-6,8-10,12-13H2/t14-/m0/s1 OCCCCCCCCC[C@@H]1CCC=C1 lipidmaps:LMFA05000040 RZJXLULHYCLGII-AWEZNQCLSA-N MNXM23187 2Z,6Z,8Z,12Z-hexadecatetraenoic acid C16H23O2 -1 247.3532 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,8-11,14-15H,2-3,6-7,12-13H2,1H3,(H,17,18)/p-1/b5-4-,9-8-,11-10-,15-14- CCC\C=C/CC\C=C/C=C\CC\C=C/C([O-])=O lipidmaps:LMFA01030280 RJEBRGXXVDPTCM-RSQUJMLUSA-M MNXM23188 15-eicosenoic acid C20H37O2 -1 309.5071 InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h5-6H,2-4,7-19H2,1H3,(H,21,22)/p-1/b6-5+ CCCC\C=C\CCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030368 IOXXMKVPBSHVKL-AATRIKPKSA-M MNXM23189 NeuAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C93H165N4O41 -1 1995.3079 InChI=1S/C93H166N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(111)97-54(55(108)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-125-88-75(119)74(118)80(62(48-103)130-88)133-91-78(122)85(81(63(49-104)131-91)134-86-66(95-52(4)106)72(116)69(113)58(44-99)126-86)136-89-76(120)83(70(114)59(45-100)127-89)135-87-67(96-53(5)107)73(117)79(61(47-102)129-87)132-90-77(121)84(71(115)60(46-101)128-90)138-93(92(123)124)42-56(109)65(94-51(3)105)82(137-93)68(112)57(110)43-98/h38,40,54-63,65-91,98-104,108-110,112-122H,6-37,39,41-50H2,1-5H3,(H,94,105)(H,95,106)(H,96,107)(H,97,111)(H,123,124)/p-1/b40-38+/t54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70-,71-,72+,73+,74+,75?,76?,77?,78?,79+,80+,81-,82?,83-,84-,85+,86-,87-,88+,89+,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GV05 UDRYFACFFBTKIO-SFTLVILOSA-M MNXM23190 3-pentadecynoic acid C15H25O2 -1 237.3583 InChI=1S/C15H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-11,14H2,1H3,(H,16,17)/p-1 CCCCCCCCCCCC#CCC([O-])=O lipidmaps:LMFA01030581 JXPFDNOLLLAYDO-UHFFFAOYSA-M MNXM23191 cis-9-Hexadecenal C16H30O 0 238.4088 InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,16H,2-6,9-15H2,1H3/b8-7- [H]\C(CCCCCC)=C(/[H])CCCCCCCC=O sabiork:20828 QFPVVMKZTVQDTL-FPLPWBNLSA-N MNXM23192 3,7-Dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxy-4H-1-benzopyran-4-one C22H23O8 -1 415.4138 InChI=1S/C22H24O8/c1-11(10-23)4-5-12-8-13(6-7-14(12)24)20-19(27)18(26)17-16(30-20)9-15(25)21(28-2)22(17)29-3/h6-9,11,23-25,27H,4-5,10H2,1-3H3/p-1 COc1c([O-])cc2oc(c(O)c(=O)c2c1OC)-c1ccc(O)c(CCC(C)CO)c1 lipidmaps:LMPK12112857 QKQBCMSTNUQLPW-UHFFFAOYSA-M MNXM23193 10Z-Dodecen-1-ol C12H24O 0 184.3184 InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-3,13H,4-12H2,1H3/b3-2- C\C=C/CCCCCCCCCO lipidmaps:LMFA05000153 JLQAHGGMRAJUMJ-IHWYPQMZSA-N MNXM23194 4,4'-Dihydroxy-2,6-dimethoxydihydrochalcone C17H18O5 0 302.3218 InChI=1S/C17H18O5/c1-21-16-9-13(19)10-17(22-2)14(16)7-8-15(20)11-3-5-12(18)6-4-11/h3-6,9-10,18-19H,7-8H2,1-2H3 COc1cc(O)cc(OC)c1CCC(=O)c1ccc(O)cc1 lipidmaps:LMPK12120608 WRSUVSOOJHAIRI-UHFFFAOYSA-N MNXM23196 5Z-Tetradecen-1-ol C14H28O 0 212.3715 InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h9-10,15H,2-8,11-14H2,1H3/b10-9- CCCCCCCC\C=C/CCCCO lipidmaps:LMFA05000182 ZYTGEAXLNDKCTI-KTKRTIGZSA-N MNXM23197 9E,11E-Hexadecadienal C16H28O 0 236.3929 InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-8,16H,2-4,9-15H2,1H3/b6-5+,8-7+ [H]C(=O)CCCCCCC\C=C\C=C\CCCC lipidmaps:LMFA06000195 YLYWMNJAJOQSGH-BSWSSELBSA-N MNXM23198 5,2',5'-Trihydroxy-3,6,7,4'-tetramethoxyflavone 5'-glucoside C25H28O14 0 552.4814 InChI=1S/C25H28O14/c1-33-11-6-10(27)9(5-12(11)38-25-21(32)20(31)17(28)15(8-26)39-25)22-24(36-4)19(30)16-13(37-22)7-14(34-2)23(35-3)18(16)29/h5-7,15,17,20-21,25-29,31-32H,8H2,1-4H3/t15?,17-,20?,21?,25-/m1/s1 COc1cc(O)c(cc1O[C@@H]1OC(CO)[C@@H](O)C(O)C1O)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1OC lipidmaps:LMPK12113043 HQQLCBLQXGBFFF-IKFVAXRFSA-N MNXM23199 4'-Hydroxy-2,6-dimethoxydihydrochalcone C17H18O4 0 286.3224 InChI=1S/C17H18O4/c1-20-16-4-3-5-17(21-2)14(16)10-11-15(19)12-6-8-13(18)9-7-12/h3-9,18H,10-11H2,1-2H3 COc1cccc(OC)c1CCC(=O)c1ccc(O)cc1 lipidmaps:LMPK12120463 BRIOVNZRUNCVKT-UHFFFAOYSA-N MNXM23200 Cyanidin 3-(6''-caffeyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside) C55H55O30 -1 1196.0077 InChI=1S/C55H56O30/c1-74-34-12-23(13-35(75-2)44(34)68)5-10-41(65)84-51-43(67)31(61)19-78-54(51)85-52-48(72)46(70)38(20-76-40(64)9-4-22-3-7-27(57)29(59)11-22)83-55(52)81-36-17-26-32(79-50(36)24-6-8-28(58)30(60)14-24)15-25(56)16-33(26)80-53-49(73)47(71)45(69)37(82-53)21-77-42(66)18-39(62)63/h3-17,31,37-38,43,45-49,51-55,61,67,69-73H,18-21H2,1-2H3,(H6-,56,57,58,59,60,62,63,64,65,68)/p-1/t31-,37?,38?,43+,45-,46-,47+,48?,49?,51?,52-,53-,54+,55-/m1/s1 COc1cc(\C=C\C(=O)OC2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]2C(O)[C@H](O)C(COC(=O)\C=C\c3ccc(O)c(O)c3)O[C@H]2Oc2cc3c(O[C@@H]4OC(COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)C4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)cc(OC)c1O lipidmaps:LMPK12010172 UDNNIZSPJILZFJ-KONOBEAISA-M MNXM23201 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C80H143N3O37 0 1738.9893 InChI=1S/C80H143N3O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(92)44(83-52(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-107-76-65(104)63(102)70(51(39-89)114-76)116-79-67(106)72(58(97)48(36-86)110-79)119-74-53(81-42(4)90)59(98)68(49(37-87)112-74)115-78-66(105)71(57(96)47(35-85)109-78)118-75-54(82-43(5)91)60(99)69(50(38-88)113-75)117-80-73(62(101)56(95)46(34-84)111-80)120-77-64(103)61(100)55(94)41(3)108-77/h30,32,41,44-51,53-80,84-89,92,94-106H,6-29,31,33-40H2,1-5H3,(H,81,90)(H,82,91)(H,83,93)/b32-30+/t41?,44-,45+,46?,47?,48?,49?,50?,51?,53?,54?,55+,56-,57-,58-,59+,60+,61?,62-,63+,64-,65?,66?,67?,68+,69+,70+,71-,72-,73?,74-,75-,76+,77+,78-,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AM01 LJALWCRNCSAMGP-CHIUVNANSA-N MNXM23202 2',6'-Dihydroxy-4'-methoxychalcone C16H13O4 -1 269.2726 InChI=1S/C16H14O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/p-1/b8-7+ COc1cc(O)c(C(=O)\C=C\c2ccccc2)c([O-])c1 lipidmaps:LMPK12120244 CUGDOWNTXKLQMD-BQYQJAHWSA-M MNXM23203 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C82H147N3O32 0 1687.0455 InChI=1S/C82H147N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(94)85-51(52(93)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-106-79-70(104)68(102)73(57(46-90)112-79)113-81-71(105)74(63(97)54(43-87)109-81)115-78-60(84-50(5)92)66(100)72(56(45-89)111-78)114-82-76(117-80-69(103)67(101)61(95)48(3)107-80)75(64(98)55(44-88)110-82)116-77-59(83-49(4)91)65(99)62(96)53(42-86)108-77/h20-21,38,40,48,51-57,59-82,86-90,93,95-105H,6-19,22-37,39,41-47H2,1-5H3,(H,83,91)(H,84,92)(H,85,94)/b21-20-,40-38+/t48?,51-,52+,53?,54?,55?,56?,57?,59?,60?,61+,62-,63-,64-,65+,66+,67?,68+,69-,70?,71?,72+,73+,74-,75-,76?,77+,78-,79+,80+,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CU07 LTDWGRVKJCLQDH-HIBHKTTMSA-N MNXM23204 methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate C19H32O4 0 324.455 InChI=1S/C19H32O4/c1-3-4-5-6-9-12-15-18(23-21)16-13-10-7-8-11-14-17-19(20)22-2/h4-5,9,12-13,16,18,21H,3,6-8,10-11,14-15,17H2,1-2H3/b5-4-,12-9-,16-13+ CC\C=C/C\C=C/CC(OO)\C=C\CCCCCCC(=O)OC lipidmaps:LMFA01040038 JZABNNCYXIODDU-UNABKFHLSA-N MNXM23205 GalNAcalpha1-3GalNAcbeta1-3(Fucalpha1-2Galbeta1-3GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C96H170N4O42 0 2052.3786 InChI=1S/C96H170N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(112)100-55(56(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-127-92-79(124)76(121)82(61(47-105)133-92)136-94-80(125)77(122)83(62(48-106)134-94)137-95-81(126)87(141-91-66(98-53(5)109)85(71(116)59(45-103)131-91)139-89-65(97-52(4)108)73(118)69(114)57(43-101)129-89)84(63(49-107)135-95)138-90-67(99-54(6)110)86(72(117)60(46-104)130-90)140-96-88(75(120)70(115)58(44-102)132-96)142-93-78(123)74(119)68(113)51(3)128-93/h21-22,39,41,51,55-63,65-96,101-107,111,113-126H,7-20,23-38,40,42-50H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/b22-21-,41-39+/t51?,55-,56+,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68+,69-,70-,71-,72-,73+,74?,75-,76+,77+,78-,79?,80?,81?,82+,83-,84-,85+,86+,87+,88?,89+,90-,91-,92+,93+,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AV07 BKDNWURSMXOASJ-GAIRIYDYSA-N MNXM23206 6-undecenoic acid C11H19O2 -1 183.2679 InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h5-6H,2-4,7-10H2,1H3,(H,12,13)/p-1/b6-5+ CCCC\C=C\CCCCC([O-])=O lipidmaps:LMFA01030608 DRIWYILTZPGTFU-AATRIKPKSA-M MNXM23207 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C79H139N4O36 -1 1720.9547 InChI=1S/C79H140N4O36/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(91)45(83-54(94)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-108-75-67(104)65(102)70(51(38-87)113-75)117-77-68(105)72(61(98)52(114-77)40-109-73-56(81-43(4)89)62(99)59(96)49(36-85)111-73)118-74-57(82-44(5)90)63(100)69(50(37-86)112-74)116-76-66(103)64(101)60(97)53(115-76)41-110-79(78(106)107)34-47(92)55(80-42(3)88)71(119-79)58(95)48(93)35-84/h30,32,45-53,55-77,84-87,91-93,95-105H,6-29,31,33-41H2,1-5H3,(H,80,88)(H,81,89)(H,82,90)(H,83,94)(H,106,107)/p-1/b32-30+/t45-,46+,47?,48+,49?,50?,51?,52?,53?,55+,56?,57?,58+,59+,60-,61-,62+,63+,64-,65+,66?,67?,68?,69+,70+,71?,72-,73+,74-,75+,76-,77-,79+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FD01 AAHOPVHOANTPJT-QZCMVANISA-M MNXM23208 Malvidin 3-diglucoside C29H33O17 -1 653.5627 InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)34)26-17(7-12-13(33)5-11(32)6-14(12)42-26)43-29-27(24(38)22(36)19(9-31)45-29)46-28-25(39)23(37)21(35)18(8-30)44-28/h3-7,18-19,21-25,27-31,35-39H,8-9H2,1-2H3,(H2-,32,33,34)/p-1/t18?,19?,21-,22-,23?,24?,25-,27?,28+,29-/m1/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc([O-])c2cc1O[C@@H]1OC(CO)[C@@H](O)C(O)C1O[C@@H]1OC(CO)[C@@H](O)C(O)[C@H]1O lipidmaps:LMPK12010373 OHMJOPXOJGZQLD-WPYVBSSDSA-M MNXM23209 Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C91H161N4O41 -1 1967.2548 InChI=1S/C91H162N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(109)95-52(53(106)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-123-86-74(118)71(115)78(59(45-100)127-86)131-88-75(119)72(116)77(60(46-101)128-88)130-84-64(93-50(4)104)81(69(113)57(43-98)124-84)134-89-76(120)83(136-91(90(121)122)40-54(107)63(92-49(3)103)82(135-91)66(110)55(108)41-96)79(61(47-102)129-89)132-85-65(94-51(5)105)80(68(112)58(44-99)125-85)133-87-73(117)70(114)67(111)56(42-97)126-87/h36,38,52-61,63-89,96-102,106-108,110-120H,6-35,37,39-48H2,1-5H3,(H,92,103)(H,93,104)(H,94,105)(H,95,109)(H,121,122)/p-1/b38-36+/t52-,53+,54?,55+,56?,57?,58?,59?,60?,61?,63+,64?,65?,66+,67-,68-,69-,70-,71+,72+,73?,74?,75?,76?,77-,78+,79-,80+,81+,82?,83+,84-,85-,86+,87-,88-,89-,91-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BB04 HFEITVSJSRLDSR-OAIHWVQTSA-M MNXM23210 Galalpha1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C74H136N2O28 0 1501.8682 InChI=1S/C74H136N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(83)76-47(48(82)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-95-71-65(93)62(90)68(52(43-80)100-71)103-74-66(94)69(104-73-64(92)61(89)57(85)50(41-78)98-73)58(86)53(101-74)45-96-70-55(75-46(3)81)59(87)67(51(42-79)99-70)102-72-63(91)60(88)56(84)49(40-77)97-72/h36,38,47-53,55-74,77-80,82,84-94H,4-35,37,39-45H2,1-3H3,(H,75,81)(H,76,83)/b38-36+/t47-,48+,49?,50?,51?,52?,53?,55?,56-,57-,58-,59+,60-,61-,62+,63?,64?,65?,66?,67+,68+,69-,70+,71+,72-,73+,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AN05 GUYDZDHGZNECJE-UXJHFSFCSA-N MNXM23211 4,2',6'-Trihydroxy-4'-methoxy-3',5'-dimethyldihydrochalcone C18H20O5 0 316.3484 InChI=1S/C18H20O5/c1-10-16(21)15(17(22)11(2)18(10)23-3)14(20)9-6-12-4-7-13(19)8-5-12/h4-5,7-8,19,21-22H,6,9H2,1-3H3 COc1c(C)c(O)c(C(=O)CCc2ccc(O)cc2)c(O)c1C lipidmaps:LMPK12120544 GFHICTQGQGHRRY-UHFFFAOYSA-N MNXM23212 6,12-Methano-6H,12H-dibenzo[b,f][1,5]dioxocin-2,3,9,13-tetrol C15H12O6 0 288.2522 InChI=1S/C15H12O6/c16-6-1-2-7-11(3-6)20-15-8-4-9(17)10(18)5-12(8)21-14(7)13(15)19/h1-5,13-19H/t13?,14-,15+/m0/s1 OC1[C@H]2Oc3cc(O)c(O)cc3[C@H]1Oc1cc(O)ccc21 lipidmaps:LMPK12020156 NREPOMIEDIKIAZ-NOYMGPGASA-N MNXM23213 Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C102H179N5O53 0 2323.5144 InChI=1S/C102H179N5O53/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(122)50(107-62(123)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)45-141-97-79(136)77(134)88(61(44-117)151-97)156-102-83(140)92(71(128)56(39-112)146-102)160-96-66(106-49(6)121)75(132)87(60(43-116)150-96)155-101-82(139)91(70(127)55(38-111)145-101)159-95-65(105-48(5)120)74(131)86(59(42-115)149-95)154-100-81(138)90(69(126)54(37-110)144-100)158-94-64(104-47(4)119)73(130)85(58(41-114)148-94)153-99-80(137)89(68(125)53(36-109)143-99)157-93-63(103-46(3)118)72(129)84(57(40-113)147-93)152-98-78(135)76(133)67(124)52(35-108)142-98/h31,33,50-61,63-102,108-117,122,124-140H,7-30,32,34-45H2,1-6H3,(H,103,118)(H,104,119)(H,105,120)(H,106,121)(H,107,123)/b33-31+/t50-,51+,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,63?,64?,65?,66?,67-,68-,69-,70-,71-,72+,73+,74+,75+,76-,77+,78?,79?,80?,81?,82?,83?,84+,85+,86+,87+,88+,89-,90-,91-,92-,93-,94-,95-,96-,97+,98-,99-,100-,101-,102-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@@H](O[C@@H]%10OC(CO)[C@H](O)[C@H](O)C%10O)[C@H](O)C9NC(C)=O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EN01 GXEQNVFPOKCQTO-MURIHEAKSA-N MNXM23214 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C116H202N6O61 0 2656.8487 InChI=1S/C116H202N6O61/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-57(137)56(122-68(138)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)47-160-110-92(157)89(154)95(66(46-131)172-110)174-113-93(158)99(81(146)63(43-128)169-113)178-108-72(120-54(8)135)97(79(144)61(41-126)167-108)175-114-94(159)100(179-109-73(121-55(9)136)98(80(145)62(42-127)168-109)177-116-104(183-112-91(156)88(153)75(140)50(4)163-112)102(83(148)65(45-130)171-116)181-107-70(118-52(6)133)86(151)77(142)59(39-124)166-107)84(149)67(173-114)48-161-105-71(119-53(7)134)96(78(143)60(40-125)164-105)176-115-103(182-111-90(155)87(152)74(139)49(3)162-111)101(82(147)64(44-129)170-115)180-106-69(117-51(5)132)85(150)76(141)58(38-123)165-106/h34,36,49-50,56-67,69-116,123-131,137,139-159H,10-33,35,37-48H2,1-9H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,136)(H,122,138)/b36-34+/t49?,50?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73?,74+,75+,76-,77-,78+,79+,80+,81-,82-,83-,84-,85+,86+,87?,88?,89+,90-,91-,92?,93?,94?,95+,96+,97+,98+,99-,100-,101-,102-,103?,104?,105+,106-,107+,108-,109-,110+,111+,112+,113-,114-,115-,116-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BO01 AJJCRIQIWAENLN-NNJDCQHPSA-N MNXM23215 6,11-hexadecadienal C16H28O 0 236.3929 InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,10-11,16H,2-4,7-9,12-15H2,1H3/b6-5+,11-10+ [H]C(=O)CCCC\C=C\CCC\C=C\CCCC lipidmaps:LMFA06000093 UVAAPIIWFSOFFC-RINXSNKBSA-N MNXM23216 Cyanidin 3-(2G-glucosylrutinoside) C33H39O20 -1 755.6513 InChI=1S/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p-1/t10?,19?,20?,21-,22+,23+,24-,25?,26?,27?,28+,30?,31+,32-,33+/m0/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc4c([O-])cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)C(O[C@@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O lipidmaps:LMPK12010125 MSUVUDCULKNUJL-ZJWQWKLLSA-M MNXM23217 3-Methyl-3Z-Pentenoic Acid C6H9O2 -1 113.135 InChI=1S/C6H10O2/c1-3-5(2)4-6(7)8/h3H,4H2,1-2H3,(H,7,8)/p-1/b5-3- C\C=C(\C)CC([O-])=O lipidmaps:LMFA01020115 OGVROELYPSGUQB-HYXAFXHYSA-M MNXM23218 5,2'-Dihydroxy-7,5'-dimethoxyflavanone C17H16O6 0 316.3053 InChI=1S/C17H16O6/c1-21-9-3-4-12(18)11(5-9)15-8-14(20)17-13(19)6-10(22-2)7-16(17)23-15/h3-7,15,18-19H,8H2,1-2H3 COc1ccc(O)c(c1)C1CC(=O)c2c(O)cc(OC)cc2O1 lipidmaps:LMPK12140128 XMFCMXPYIULHFX-UHFFFAOYSA-N MNXM23219 Galalpha1-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0502BF00 MNXM23220 methyl 10,16-dihydroperoxy-8E,12Z,14E-octadecatrienoate C19H32O6 0 356.4538 InChI=1S/C19H32O6/c1-3-17(24-21)13-10-8-11-15-18(25-22)14-9-6-4-5-7-12-16-19(20)23-2/h8-11,13-14,17-18,21-22H,3-7,12,15-16H2,1-2H3/b11-8-,13-10+,14-9+ CCC(OO)\C=C\C=C/CC(OO)\C=C\CCCCCCC(=O)OC lipidmaps:LMFA01040049 VSFQDXUQTUGXLX-KKNMDFSBSA-N MNXM23221 6,5'-Dihydroxy-3,7,2',4'-tetramethoxyflavone C19H18O8 0 374.3414 InChI=1S/C19H18O8/c1-23-13-7-15(24-2)12(21)6-10(13)18-19(26-4)17(22)9-5-11(20)16(25-3)8-14(9)27-18/h5-8,20-21H,1-4H3 COc1cc(OC)c(cc1O)-c1oc2cc(OC)c(O)cc2c(=O)c1OC lipidmaps:LMPK12111597 NJPHRQLOFYMRLS-UHFFFAOYSA-N MNXM23222 poriferast-8(14)-en-3beta-ol C29H50O 0 414.7067 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-23,25,27,30H,7-18H2,1-6H3/t20-,21+,22+,23+,25-,27+,28+,29-/m1/s1 [H][C@@](C)(CC[C@H](CC)C(C)C)[C@@]1([H])CCC2=C3CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01040134 YQQOGXLLGWWKQH-INUJHPFPSA-N MNXM23223 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(GlcNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcb 6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601GA00 MNXM23224 6,7-Dimethoxy-3',4'-methylenedioxyflavanone C18H16O6 0 328.316 InChI=1S/C18H16O6/c1-20-16-6-11-12(19)7-14(24-15(11)8-17(16)21-2)10-3-4-13-18(5-10)23-9-22-13/h3-6,8,14H,7,9H2,1-2H3 COc1cc2OC(CC(=O)c2cc1OC)c1ccc2OCOc2c1 lipidmaps:LMPK12140088 XALHUODREZHGDY-UHFFFAOYSA-N MNXM23225 1-(8-[5]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol C43H68O4 0 648.9976 InChI=1S/C43H68O4/c44-24-28(46-21-11-7-2-1-4-8-12-26-15-16-33-34(22-26)39-30-18-17-29(30)38(33)39)25-47-36(45)14-10-6-3-5-9-13-27-23-35-37(27)43-41-32-20-19-31(32)40(41)42(35)43/h26-35,37-44H,1-25H2/t26?,27?,28-,29?,30?,31?,32?,33?,34?,35?,37?,38?,39?,40?,41?,42?,43?/m0/s1 [H][C@](CO)(COC(=O)CCCCCCCC1CC2C1C1C3C4CCC4C3C21)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGL02070008 ZHQUDCJDOZBCQY-VODFKALLSA-N MNXM23226 6-methyl-undecanoic acid C12H23O2 -1 199.3104 InChI=1S/C12H24O2/c1-3-4-5-8-11(2)9-6-7-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/p-1 CCCCCC(C)CCCCC([O-])=O lipidmaps:LMFA01020057 HNXLTEHVPWBRCS-UHFFFAOYSA-M MNXM23227 4,7-dioxooctanoic acid C8H11O4 -1 171.1711 InChI=1S/C8H12O4/c1-6(9)2-3-7(10)4-5-8(11)12/h2-5H2,1H3,(H,11,12)/p-1 CC(=O)CCC(=O)CCC([O-])=O chebi:73742 PTSAPRTVUVUNGB-UHFFFAOYSA-M MNXM23228 Galalpha1-4GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C66H120N2O28 0 1389.6556 InChI=1S/C66H120N2O28/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(75)39(68-46(76)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)37-87-63-55(84)52(81)59(44(35-72)91-63)94-65-56(85)53(82)60(45(36-73)92-65)95-66-57(86)61(49(78)42(33-70)89-66)96-62-47(67-38(3)74)50(79)58(43(34-71)90-62)93-64-54(83)51(80)48(77)41(32-69)88-64/h28,30,39-45,47-66,69-73,75,77-86H,4-27,29,31-37H2,1-3H3,(H,67,74)(H,68,76)/b30-28+/t39-,40+,41?,42?,43?,44?,45?,47?,48-,49-,50+,51-,52+,53+,54?,55?,56?,57?,58-,59+,60-,61-,62-,63+,64-,65-,66-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BA01 RMSBOOKGOASOGX-USVAXYIZSA-N MNXM23229 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C86H154N4O38 0 1852.147 InChI=1S/C86H154N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(102)90-49(50(101)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-115-83-70(111)69(110)74(57(44-97)122-83)123-84-71(112)78(66(107)54(41-94)119-84)127-81-60(88-47(4)99)76(64(105)52(39-92)117-81)125-86-73(114)79(67(108)56(43-96)121-86)128-82-61(89-48(5)100)75(63(104)53(40-93)118-82)124-85-72(113)77(65(106)55(42-95)120-85)126-80-59(87-46(3)98)68(109)62(103)51(38-91)116-80/h34,36,49-57,59-86,91-97,101,103-114H,6-33,35,37-45H2,1-5H3,(H,87,98)(H,88,99)(H,89,100)(H,90,102)/b36-34+/t49-,50+,51?,52?,53?,54?,55?,56?,57?,59?,60?,61?,62-,63+,64+,65-,66-,67-,68+,69+,70?,71?,72?,73?,74+,75+,76+,77-,78-,79-,80+,81-,82-,83+,84-,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AO03 UDVSMOKJYURFBO-HBCIDSTRSA-N MNXM23230 6'-Hydroxy-2,3,4,5,2',3',4'-heptamethoxychalcone C22H26O9 0 434.4364 InChI=1S/C22H26O9/c1-25-15-10-12(18(27-3)22(31-7)20(15)29-5)8-9-13(23)17-14(24)11-16(26-2)19(28-4)21(17)30-6/h8-11,24H,1-7H3/b9-8+ COc1cc(O)c(C(=O)\C=C\c2cc(OC)c(OC)c(OC)c2OC)c(OC)c1OC lipidmaps:LMPK12120351 DZPUYWIGWGXFFP-CMDGGOBGSA-N MNXM23231 Galalpha1-3(Fucalpha1-2)Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C80H144N2O36 0 1709.9912 InChI=1S/C80H144N2O36/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(90)82-45(46(89)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-105-75-66(103)62(99)68(50(39-86)112-75)113-79-67(104)71(57(94)48(37-84)109-79)116-74-53(81-44(5)88)70(69(51(40-87)111-74)114-76-63(100)59(96)54(91)42(3)106-76)115-80-73(118-77-64(101)60(97)55(92)43(4)107-77)72(58(95)49(38-85)110-80)117-78-65(102)61(98)56(93)47(36-83)108-78/h32,34,42-43,45-51,53-80,83-87,89,91-104H,6-31,33,35-41H2,1-5H3,(H,81,88)(H,82,90)/b34-32+/t42?,43?,45-,46+,47?,48?,49?,50?,51?,53?,54+,55+,56-,57-,58-,59?,60?,61-,62+,63-,64-,65?,66?,67?,68+,69+,70+,71-,72-,73?,74-,75+,76+,77+,78+,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AG02 FEWFLSKWEWAFPE-XCNZBWDFSA-N MNXM23232 4'-Hydroxy-5,7-dimethoxy-8-methylflavan C18H20O4 0 300.349 InChI=1S/C18H20O4/c1-11-16(20-2)10-17(21-3)14-8-9-15(22-18(11)14)12-4-6-13(19)7-5-12/h4-7,10,15,19H,8-9H2,1-3H3/t15-/m0/s1 COc1cc(OC)c2CC[C@H](Oc2c1C)c1ccc(O)cc1 lipidmaps:LMPK12020275 QLOCJYGIPSLTMH-HNNXBMFYSA-N MNXM23233 (23S,25R)-12alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranoside C40H66O15 0 786.943 InChI=1S/C40H66O15/c1-7-40(49)28(55-39(6)27(43)12-18(2)17-50-39)15-24-22-9-8-20-13-21(10-11-37(20,4)23(22)14-26(42)38(24,40)5)52-36-34(32(47)30(45)25(16-41)53-36)54-35-33(48)31(46)29(44)19(3)51-35/h8,18-19,21-36,41-49H,7,9-17H2,1-6H3/t18-,19?,21+,22-,23+,24+,25?,26+,27?,28+,29+,30-,31?,32+,33+,34?,35+,36-,37+,38-,39+,40?/m1/s1 [H][C@@]12C[C@H](O[C@]3(C)OC[C@H](C)CC3O)C(O)(CC)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O[C@@H]1OC(C)[C@H](O)C(O)[C@@H]1O lipidmaps:LMST01080060 LNZNLJVNALVVEU-YJRJLZEESA-N MNXM23234 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C106H189N5O47 0 2285.6402 InChI=1S/C106H189N5O47/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(124)111-60(61(123)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)53-141-102-88(138)86(136)91(68(52-118)150-102)152-104-89(139)94(80(130)66(50-116)148-104)155-100-73(109-58(6)121)92(78(128)64(48-114)146-100)153-105-90(140)95(82(132)69(151-105)54-142-98-71(107-56(4)119)83(133)76(126)62(46-112)144-98)156-101-74(110-59(7)122)93(79(129)65(49-115)147-101)154-106-97(158-103-87(137)85(135)75(125)55(3)143-103)96(81(131)67(51-117)149-106)157-99-72(108-57(5)120)84(134)77(127)63(47-113)145-99/h42,44,55,60-69,71-106,112-118,123,125-140H,8-41,43,45-54H2,1-7H3,(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,124)/b44-42+/t55?,60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75+,76+,77-,78+,79+,80-,81-,82-,83+,84+,85?,86+,87-,88?,89?,90?,91+,92+,93+,94-,95-,96-,97?,98+,99+,100-,101-,102+,103+,104-,105-,106-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BF06 USTWEBQJRDJLNY-MXNACXGRSA-N MNXM23235 Fucalpha2-3Galbeta1-3GalNAcbeta1-4Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C72H130N2O32 0 1535.7968 InChI=1S/C72H130N2O32/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(81)41(74-48(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-95-69-57(90)54(87)62(45(35-77)99-69)104-71-59(92)56(89)63(47(37-79)101-71)105-70-58(91)55(88)61(46(36-78)100-70)103-68-49(73-40(4)80)64(51(84)43(33-75)97-68)106-72-60(93)65(52(85)44(34-76)98-72)102-66-53(86)50(83)39(3)96-67(66)94/h29,31,39,41-47,49-72,75-79,81,83-94H,5-28,30,32-38H2,1-4H3,(H,73,80)(H,74,82)/b31-29+/t39?,41-,42+,43?,44?,45?,46?,47?,49?,50+,51-,52-,53?,54+,55+,56+,57?,58?,59?,60?,61-,62+,63-,64+,65-,66-,67+,68-,69+,70-,71-,72-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5O)C4NC(C)=O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BM01 FNNBSHFNUIBYFC-OLIKKPMUSA-N MNXM23236 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C114H196N6O59 -2 2594.7819 InChI=1S/C114H198N6O59/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-72(140)120-58(59(135)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)51-160-106-88(151)87(150)96(70(50-129)168-106)173-107-89(152)99(80(143)64(44-123)162-107)174-104-76(118-56(6)133)85(148)94(68(48-127)166-104)170-108-90(153)100(175-105-77(119-57(7)134)86(149)95(69(49-128)167-105)172-110-92(155)102(82(145)66(46-125)164-110)179-114(112(158)159)41-61(137)74(116-54(4)131)98(177-114)79(142)63(139)43-122)83(146)71(169-108)52-161-103-75(117-55(5)132)84(147)93(67(47-126)165-103)171-109-91(154)101(81(144)65(45-124)163-109)178-113(111(156)157)40-60(136)73(115-53(3)130)97(176-113)78(141)62(138)42-121/h36,38,58-71,73-110,121-129,135-139,141-155H,8-35,37,39-52H2,1-7H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,140)(H,156,157)(H,158,159)/p-2/b38-36+/t58-,59+,60?,61?,62+,63+,64?,65?,66?,67?,68?,69?,70?,71?,73+,74+,75?,76?,77?,78+,79+,80-,81-,82-,83-,84+,85+,86+,87+,88?,89?,90?,91?,92?,93+,94+,95+,96+,97?,98?,99-,100-,101-,102-,103+,104-,105+,106+,107-,108-,109-,110-,113-,114-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FQ03 QETNQOYLQDOQJG-HJVUJOLFSA-L MNXM23237 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0504BH00 MNXM23238 Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-caffeoyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside) C51H52O26 0 1080.943 InChI=1S/C51H52O26/c52-18-34-39(61)42(64)45(67)49(74-34)72-32-16-25(54)15-31-26(32)17-33(47(71-31)23-5-7-24(53)8-6-23)73-51-48(44(66)41(63)36(76-51)20-70-38(60)12-4-22-2-10-28(56)30(58)14-22)77-50-46(68)43(65)40(62)35(75-50)19-69-37(59)11-3-21-1-9-27(55)29(57)13-21/h1-17,34-36,39-46,48-52,61-68H,18-20H2,(H5-,53,54,55,56,57,58,59,60)/t34?,35?,36?,39-,40-,41-,42+,43+,44+,45?,46?,48?,49-,50+,51-/m1/s1 OCC1O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)C4O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)C4O)cc23)-c2ccc(O)cc2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010072 VFGAHYZGQSWYGB-VHIAIDHDSA-N MNXM23239 Galbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C74H134N2O28 0 1499.8524 InChI=1S/C74H134N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-63(92)61(90)67(53(44-81)100-71)102-74-64(93)68(57(86)50(41-78)98-74)103-70-55(75-46(3)82)59(88)66(52(43-80)99-70)101-73-65(94)69(58(87)51(42-79)97-73)104-72-62(91)60(89)56(85)49(40-77)96-72/h18-19,36,38,47-53,55-74,77-81,83,85-94H,4-17,20-35,37,39-45H2,1-3H3,(H,75,82)(H,76,84)/b19-18-,38-36+/t47-,48+,49?,50?,51?,52?,53?,55?,56-,57-,58-,59+,60-,61+,62?,63?,64?,65?,66+,67+,68-,69-,70-,71+,72-,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BJ07 HYQLWHBVROXOFE-QBHZVSABSA-N MNXM23240 3,5,7,9,11,13,15,17-Octaoxo-nonadecanoyl-[acp] C19H21O9SR 0 CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] chebi:31098 MNXM23241 5,8,11-heptadecatriynoic acid C17H21O2 -1 257.348 InChI=1S/C17H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-5,8,11,14-16H2,1H3,(H,18,19)/p-1 CCCCCC#CCC#CCC#CCCCC([O-])=O lipidmaps:LMFA01030479 NZSGEQZZLDDGIV-UHFFFAOYSA-M MNXM23242 9Z,15Z,22Z-hentriacontatriene C31H58 0 430.7922 InChI=1S/C31H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,29,31H,3-16,21-28,30H2,1-2H3/b19-17-,20-18-,31-29- CCCCCCCC\C=C/CCCCC\C=C/CCCC\C=C/CCCCCCCC lipidmaps:LMFA11000008 AEEPVVXYYGSXMM-XRPSBXSJSA-N MNXM23243 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C90H163N3O36 0 1863.2557 InChI=1S/C90H163N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-62(102)93-55(56(101)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)50-116-86-76(114)73(111)78(60(48-97)123-86)124-89-77(115)81(68(106)58(46-95)120-89)127-85-64(92-54(6)100)80(126-87-74(112)71(109)65(103)51(3)117-87)79(61(49-98)122-85)125-90-83(129-88-75(113)72(110)66(104)52(4)118-88)82(69(107)59(47-96)121-90)128-84-63(91-53(5)99)70(108)67(105)57(45-94)119-84/h41,43,51-52,55-61,63-90,94-98,101,103-115H,7-40,42,44-50H2,1-6H3,(H,91,99)(H,92,100)(H,93,102)/b43-41+/t51?,52?,55-,56+,57?,58?,59?,60?,61?,63?,64?,65+,66+,67-,68-,69-,70+,71?,72?,73+,74-,75-,76?,77?,78+,79+,80+,81-,82-,83?,84+,85-,86+,87+,88+,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BM06 OYZJVBGXOBFUMD-WTUOLAIWSA-N MNXM23244 11E,13E-Hexadecadien-1-ol C16H30O 0 238.4088 InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,17H,2,7-16H2,1H3/b4-3+,6-5+ CC\C=C\C=C\CCCCCCCCCCO lipidmaps:LMFA05000197 GKFQVSXEEVMHMA-VNKDHWASSA-N MNXM23245 17Z-tricosenoic acid C23H43O2 -1 351.5869 InChI=1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h6-7H,2-5,8-22H2,1H3,(H,24,25)/p-1/b7-6- CCCCC\C=C/CCCCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030415 FIBGZVSOAZMXHT-SREVYHEPSA-M MNXM23246 Galbeta1-3(Fucalpha2-3GlcNAcbeta1-6)GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C88H159N3O37 0 1851.202 InChI=1S/C88H159N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(100)91-52(53(99)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-115-85-73(111)70(108)76(57(45-95)121-85)125-87-74(112)71(109)77(58(46-96)122-87)126-88-75(113)80(66(104)56(44-94)120-88)128-84-62(90-51(5)98)79(127-86-72(110)68(106)64(102)54(42-92)119-86)67(105)59(123-84)48-116-83-61(89-50(4)97)78(65(103)55(43-93)118-83)124-81-69(107)63(101)49(3)117-82(81)114/h38,40,49,52-59,61-88,92-96,99,101-114H,6-37,39,41-48H2,1-5H3,(H,89,97)(H,90,98)(H,91,100)/b40-38+/t49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65+,66-,67-,68-,69?,70+,71+,72?,73?,74?,75?,76+,77-,78+,79+,80-,81-,82+,83+,84-,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BJ05 BUDKLLUXSBOSIX-JOFOHSTISA-N MNXM23247 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C114H202N4O55 0 2508.8175 InChI=1S/C114H202N4O55/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(131)118-60(61(130)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)53-152-107-90(148)85(143)94(66(49-123)163-107)164-112-91(149)101(78(136)63(46-120)157-112)171-105-72(116-58(7)128)99(169-109-87(145)82(140)75(133)55(4)154-109)96(68(51-125)161-105)166-114-93(151)103(80(138)65(48-122)159-114)173-106-73(117-59(8)129)100(170-110-88(146)83(141)76(134)56(5)155-110)97(69(52-126)162-106)167-113-92(150)102(79(137)64(47-121)158-113)172-104-71(115-57(6)127)98(168-108-86(144)81(139)74(132)54(3)153-108)95(67(50-124)160-104)165-111-89(147)84(142)77(135)62(45-119)156-111/h41,43,54-56,60-69,71-114,119-126,130,132-151H,9-40,42,44-53H2,1-8H3,(H,115,127)(H,116,128)(H,117,129)(H,118,131)/b43-41+/t54?,55?,56?,60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74+,75+,76+,77-,78-,79-,80-,81?,82?,83?,84-,85+,86-,87-,88-,89?,90?,91?,92?,93?,94+,95+,96+,97+,98+,99+,100+,101-,102-,103-,104-,105-,106-,107+,108+,109+,110+,111-,112-,113-,114-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BB05 HLXJCQREPLQVRP-ZRIAEXTESA-N MNXM23248 Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C94H168N4O43 0 2042.3407 InChI=1S/C94H168N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(111)98-52(53(110)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-126-90-76(122)74(120)83(61(47-106)134-90)138-94-79(125)86(69(115)57(43-102)130-94)141-89-65(97-51(5)109)72(118)82(60(46-105)133-89)137-93-78(124)85(68(114)56(42-101)129-93)140-88-64(96-50(4)108)71(117)81(59(45-104)132-88)136-92-77(123)84(67(113)55(41-100)128-92)139-87-63(95-49(3)107)70(116)80(58(44-103)131-87)135-91-75(121)73(119)66(112)54(40-99)127-91/h36,38,52-61,63-94,99-106,110,112-125H,6-35,37,39-48H2,1-5H3,(H,95,107)(H,96,108)(H,97,109)(H,98,111)/b38-36+/t52-,53+,54?,55?,56?,57?,58?,59?,60?,61?,63?,64?,65?,66-,67-,68-,69-,70+,71+,72+,73-,74+,75?,76?,77?,78?,79?,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90+,91-,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BE04 AQUBHHWZKDYMDR-NPNJNORJSA-N MNXM23249 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(Fucalpha1-3GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C95H167N4O44 -1 2069.3434 InChI=1S/C95H168N4O44/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-62(111)99-53(54(108)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)46-128-89-77(123)74(120)80(59(44-103)135-89)137-92-78(124)85(71(117)61(136-92)47-129-87-64(97-51(6)106)82(69(115)57(42-101)132-87)139-91-76(122)73(119)67(113)49(4)131-91)141-88-65(98-52(7)107)84(81(60(45-104)134-88)138-90-75(121)72(118)66(112)48(3)130-90)140-93-79(125)86(70(116)58(43-102)133-93)143-95(94(126)127)40-55(109)63(96-50(5)105)83(142-95)68(114)56(110)41-100/h36,38,48-49,53-61,63-93,100-104,108-110,112-125H,8-35,37,39-47H2,1-7H3,(H,96,105)(H,97,106)(H,98,107)(H,99,111)(H,126,127)/p-1/b38-36+/t48?,49?,53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65?,66+,67+,68+,69+,70-,71-,72?,73?,74+,75-,76-,77?,78?,79?,80+,81+,82+,83?,84+,85-,86-,87+,88-,89+,90+,91+,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DX03 ZZIJSPHYLHFESC-KOUBVQNJSA-M MNXM23250 GalNAcbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C78H141N3O28 0 1568.9574 InChI=1S/C78H141N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100-76-67(97)65(95)70(56(46-85)104-76)106-77-68(98)66(96)71(57(47-86)105-77)107-78-69(99)73(63(93)55(45-84)103-78)109-75-60(80-50(4)88)72(62(92)54(44-83)102-75)108-74-59(79-49(3)87)64(94)61(91)53(43-82)101-74/h19-20,39,41,51-57,59-78,82-86,89,91-99H,5-18,21-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b20-19-,41-39+/t51-,52+,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64+,65+,66+,67?,68?,69?,70+,71-,72+,73-,74-,75-,76+,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AD08 XQHKAVASMZCXSO-BHZWLMTLSA-N MNXM23251 Malvidin 3,7-diglucoside C29H34O17 0 654.5701 InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(32)5-11(6-14(12)43-27)42-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/t18?,19?,21-,22-,23+,24?,25?,26?,28-,29-/m1/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)cc([O-])c2cc1O[C@@H]1OC(CO)[C@@H](O)C(O)C1O lipidmaps:LMPK12010377 IUAKZUTTYXIABJ-KPSJEAKUSA-N MNXM23252 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C112H196N6O57 0 2538.7606 InChI=1S/C112H196N6O57/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-68(134)118-56(57(133)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)48-154-107-89(150)87(148)93(66(47-127)165-107)167-109-90(151)98(81(142)63(44-124)162-109)172-105-73(117-55(8)132)96(79(140)62(43-123)160-105)169-111-92(153)99(173-106-72(116-54(7)131)95(78(139)61(42-122)161-106)168-110-91(152)97(80(141)64(45-125)163-110)171-103-69(113-51(4)128)84(145)75(136)58(39-119)158-103)83(144)67(166-111)49-155-102-71(115-53(6)130)94(77(138)60(41-121)157-102)170-112-101(175-108-88(149)86(147)74(135)50(3)156-108)100(82(143)65(46-126)164-112)174-104-70(114-52(5)129)85(146)76(137)59(40-120)159-104/h35,37,50,56-67,69-112,119-127,133,135-153H,9-34,36,38-49H2,1-8H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,134)/b37-35+/t50?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73?,74+,75-,76-,77+,78+,79+,80-,81-,82-,83-,84+,85+,86?,87+,88-,89?,90?,91?,92?,93+,94+,95+,96+,97-,98-,99-,100-,101?,102+,103+,104-,105-,106-,107+,108+,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BL02 WEULEDBYAQKZNS-HPPKUSOSSA-N MNXM23253 Galalpha1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C64H118N2O23 0 1283.6213 InChI=1S/C64H118N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(72)66-42(43(71)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)39-82-62-57(80)55(78)59(46(38-69)86-62)88-64-58(81)60(89-63-56(79)54(77)51(74)45(37-68)85-63)52(75)47(87-64)40-83-61-49(65-41(3)70)53(76)50(73)44(36-67)84-61/h32,34,42-47,49-64,67-69,71,73-81H,4-31,33,35-40H2,1-3H3,(H,65,70)(H,66,72)/b34-32+/t42-,43+,44?,45?,46?,47?,49?,50+,51-,52-,53+,54-,55+,56?,57?,58?,59+,60-,61+,62+,63+,64-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AP03 YCRMTAHWSVTXIK-NSWKSSFKSA-N MNXM23254 GalNAcbeta1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0502AP00 MNXM23255 12-methyl-hexadecanoic acid C17H33O2 -1 269.4433 InChI=1S/C17H34O2/c1-3-4-13-16(2)14-11-9-7-5-6-8-10-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/p-1 CCCCC(C)CCCCCCCCCCC([O-])=O lipidmaps:LMFA01020195 JKCYVUZEGXBWNK-UHFFFAOYSA-M MNXM23256 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C126H220N6O68 0 2907.0944 InChI=1S/C126H220N6O68/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-74(150)132-59(60(149)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)51-175-119-98(169)95(166)108(71(50-143)188-119)195-124-99(170)109(83(154)64(43-136)183-124)196-116-77(129-56(5)146)91(162)106(69(48-141)185-116)193-126-103(174)113(87(158)73(190-126)53-177-115-76(128-55(4)145)89(160)104(67(46-139)184-115)191-122-100(171)110(84(155)65(44-137)181-122)199-120-96(167)93(164)81(152)62(41-134)179-120)198-118-79(131-58(7)148)92(163)107(70(49-142)187-118)194-125-102(173)112(86(157)72(189-125)52-176-114-75(127-54(3)144)88(159)80(151)61(40-133)178-114)197-117-78(130-57(6)147)90(161)105(68(47-140)186-117)192-123-101(172)111(85(156)66(45-138)182-123)200-121-97(168)94(165)82(153)63(42-135)180-121/h36,38,59-73,75-126,133-143,149,151-174H,8-35,37,39-53H2,1-7H3,(H,127,144)(H,128,145)(H,129,146)(H,130,147)(H,131,148)(H,132,150)/b38-36+/t59-,60+,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,75?,76?,77?,78?,79?,80+,81-,82-,83-,84-,85-,86-,87-,88+,89+,90+,91+,92+,93-,94-,95+,96?,97?,98?,99?,100?,101?,102?,103?,104+,105+,106+,107+,108+,109-,110-,111-,112-,113-,114+,115+,116-,117-,118-,119+,120-,121+,122-,123-,124-,125-,126-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BS03 WTBURCMKQAUEFI-KYWZCYHBSA-N MNXM23257 5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin C16H12O6 0 300.2629 InChI=1S/C16H12O6/c1-21-9-5-13(19)16-10(7-15(20)22-14(16)6-9)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3 COc1cc(O)c2c(cc(=O)oc2c1)-c1ccc(O)c(O)c1 lipidmaps:LMPK12100045 DEVKCCHIUHLHCF-UHFFFAOYSA-N MNXM23258 GalNAcbeta1-4(Galbeta1-4GlcNAcbeta1-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C74H135N3O28 0 1514.867 InChI=1S/C74H135N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(86)77-47(48(85)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-96-72-64(94)62(92)67(52(42-81)100-72)103-74-65(95)69(68(53(43-82)101-74)104-70-55(75-45(3)83)59(89)57(87)49(39-78)97-70)105-71-56(76-46(4)84)60(90)66(51(41-80)99-71)102-73-63(93)61(91)58(88)50(40-79)98-73/h35,37,47-53,55-74,78-82,85,87-95H,5-34,36,38-44H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b37-35+/t47-,48+,49?,50?,51?,52?,53?,55?,56?,57-,58-,59+,60+,61-,62+,63?,64?,65?,66+,67+,68-,69+,70-,71-,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AO04 UJXNKMGUXSDMPS-QUBIWRFKSA-N MNXM23259 Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C76H137NO38 0 1672.8849 InChI=1S/C76H137NO38/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(85)39(77-48(86)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-102-70-58(96)55(93)64(46(36-83)108-70)110-72-59(97)56(94)65(47(37-84)109-72)111-73-60(98)67(51(89)42(32-79)104-73)113-75-62(100)69(53(91)44(34-81)106-75)115-76-63(101)68(52(90)45(35-82)107-76)114-74-61(99)66(50(88)43(33-80)105-74)112-71-57(95)54(92)49(87)41(31-78)103-71/h27,29,39-47,49-76,78-85,87-101H,3-26,28,30-38H2,1-2H3,(H,77,86)/b29-27+/t39-,40+,41?,42?,43?,44?,45?,46?,47?,49-,50-,51-,52-,53-,54-,55+,56+,57?,58?,59?,60?,61?,62?,63?,64+,65-,66-,67-,68-,69-,70+,71+,72-,73-,74+,75+,76+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AW01 LOIVOMJFTJSMCR-VHGFFNEDSA-N MNXM23260 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C118H207N5O57 0 2607.9055 InChI=1S/C118H207N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(138)123-62(63(137)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-159-112-95(155)92(152)103(72(54-132)170-112)175-116-97(157)105(83(143)67(49-127)164-116)178-109-76(120-59(5)134)87(147)101(70(52-130)167-109)174-117-98(158)106(84(144)73(171-117)56-160-108-75(119-58(4)133)85(145)99(68(50-128)166-108)172-114-94(154)90(150)80(140)64(46-124)162-114)179-111-77(121-60(6)135)86(146)100(69(51-129)168-111)173-115-96(156)104(82(142)66(48-126)163-115)177-110-78(122-61(7)136)88(148)102(71(53-131)169-110)176-118-107(91(151)81(141)65(47-125)165-118)180-113-93(153)89(149)79(139)57(3)161-113/h22-23,42,44,57,62-73,75-118,124-132,137,139-158H,8-21,24-41,43,45-56H2,1-7H3,(H,119,133)(H,120,134)(H,121,135)(H,122,136)(H,123,138)/b23-22-,44-42+/t57?,62-,63+,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,75?,76?,77?,78?,79+,80-,81-,82-,83-,84-,85+,86+,87+,88+,89?,90-,91-,92+,93-,94?,95?,96?,97?,98?,99+,100+,101+,102+,103+,104-,105-,106-,107?,108+,109-,110-,111-,112+,113+,114-,115-,116-,117-,118-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EO08 OTTZXXNGKUKENR-FYWNKPBASA-N MNXM23261 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601AC00 MNXM23262 3,7,3',4'-Tetrahydroxy-8-methoxyflavone C16H11O7 -1 315.2549 InChI=1S/C16H12O7/c1-22-16-10(18)5-3-8-12(20)13(21)14(23-15(8)16)7-2-4-9(17)11(19)6-7/h2-6,17-19,21H,1H3/p-1 COc1c([O-])ccc2c1oc(-c1ccc(O)c(O)c1)c(O)c2=O lipidmaps:LMPK12111607 GHUPMTRNFXDXOB-UHFFFAOYSA-M MNXM23263 3,5-Dihydroxy-7-methoxy-8-methylflavone C17H14O5 0 298.2901 InChI=1S/C17H14O5/c1-9-12(21-2)8-11(18)13-14(19)15(20)17(22-16(9)13)10-6-4-3-5-7-10/h3-8,18,20H,1-2H3 COc1cc(O)c2c(oc(-c3ccccc3)c(O)c2=O)c1C lipidmaps:LMPK12111644 GUQALLQOMATJMW-UHFFFAOYSA-N MNXM23264 26,27-dinor-cholest-5-en-23-yn-3beta-ol C25H38O 0 354.5686 InChI=1S/C25H38O/c1-5-6-7-17(2)21-10-11-22-20-9-8-18-16-19(26)12-14-24(18,3)23(20)13-15-25(21,22)4/h8,17,19-23,26H,7,9-16H2,1-4H3/t17-,19+,20+,21-,22+,23+,24+,25-/m1/s1 [H][C@@](C)(CC#CC)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01010288 QIVWKKGISABDKH-NMQWMWRVSA-N MNXM23265 Pelargonidin 3-(6''-p-coumaryl-2'''-sinapyl-sambubioside)-5-(6-malonylglucoside) C55H55O28 -1 1164.0089 InChI=1S/C55H56O28/c1-72-34-15-25(16-35(73-2)44(34)66)6-14-41(63)82-51-43(65)31(59)21-76-54(51)83-52-48(70)46(68)38(22-74-40(62)13-5-24-3-9-27(56)10-4-24)81-55(52)79-36-19-30-32(77-50(36)26-7-11-28(57)12-8-26)17-29(58)18-33(30)78-53-49(71)47(69)45(67)37(80-53)23-75-42(64)20-39(60)61/h3-19,31,37-38,43,45-49,51-55,59,65,67-71H,20-23H2,1-2H3,(H4-,56,57,58,60,61,62,63,66)/p-1/t31-,37?,38?,43+,45-,46-,47+,48?,49?,51?,52-,53-,54+,55-/m1/s1 COc1cc(\C=C\C(=O)OC2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]2C(O)[C@H](O)C(COC(=O)\C=C\c3ccc(O)cc3)O[C@H]2Oc2cc3c(O[C@@H]4OC(COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)C4O)cc([O-])cc3[o+]c2-c2ccc(O)cc2)cc(OC)c1O lipidmaps:LMPK12010059 QUOBCHCSNDAZER-KONOBEAISA-M MNXM23266 3alpha,7alpha,12beta-Trihydroxy-5beta-chol-9(11)-en-24-oic Acid C24H37O5 -1 405.5481 InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h12-17,19-20,22,25-27H,4-11H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,19-,20-,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)C3=C[C@@H](O)[C@]12C lipidmaps:LMST04010403 MLERECQLXZEBRY-DVOCEFGKSA-M MNXM23267 Galbeta1-4GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C80H145N3O33 0 1677.0076 InChI=1S/C80H145N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(93)83-48(49(92)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-105-77-67(102)64(99)72(54(43-88)110-77)114-79-68(103)65(100)71(55(44-89)111-79)112-76-58(82-47(4)91)73(60(95)51(40-85)106-76)115-80-69(104)74(61(96)52(41-86)108-80)116-75-57(81-46(3)90)62(97)70(53(42-87)109-75)113-78-66(101)63(98)59(94)50(39-84)107-78/h35,37,48-55,57-80,84-89,92,94-104H,5-34,36,38-45H2,1-4H3,(H,81,90)(H,82,91)(H,83,93)/b37-35+/t48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59-,60-,61-,62+,63-,64+,65+,66?,67?,68?,69?,70-,71-,72+,73+,74-,75-,76-,77+,78-,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AD04 XEGTXEFOICSRCC-GKCUYTJKSA-N MNXM23268 3,5,6,7,2',3',4'-Heptahydroxyflavone C15H9O9 -1 333.2271 InChI=1S/C15H10O9/c16-5-2-1-4(9(18)10(5)19)15-14(23)13(22)8-7(24-15)3-6(17)11(20)12(8)21/h1-3,16-21,23H/p-1 Oc1ccc(c(O)c1O)-c1oc2cc([O-])c(O)c(O)c2c(=O)c1O lipidmaps:LMPK12113049 FEUQGYRGRIAWGR-UHFFFAOYSA-M MNXM23269 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholestan-26-oic acid C27H45O5 -1 449.6437 InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16?,17-,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030070 CNWPIIOQKZNXBB-AMPWAIRWSA-M MNXM23270 Fucalpha2-3GlcNAcbeta1-6GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0502BH00 MNXM23271 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505CQ00 MNXM23272 5,7,2'-Trihydroxyflavanone 7-glucoside C21H22O10 0 434.3934 InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-9-5-12(24)17-13(25)7-14(30-15(17)6-9)10-3-1-2-4-11(10)23/h1-6,14,16,18-24,26-28H,7-8H2 OCC1OC(Oc2cc(O)c3C(=O)CC(Oc3c2)c2ccccc2O)C(O)C(O)C1O lipidmaps:LMPK12140108 WXANVFPYSSGKNA-UHFFFAOYSA-N MNXM23273 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C79H140N3O31 -1 1627.9589 InChI=1S/C79H141N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(93)82-50(51(90)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-104-75-66(99)65(98)70(57(46-87)108-75)110-76-67(100)72(62(95)54(43-84)105-76)111-74-60(81-49(4)89)64(97)69(56(45-86)107-74)109-77-68(101)73(63(96)55(44-85)106-77)113-79(78(102)103)41-52(91)59(80-48(3)88)71(112-79)61(94)53(92)42-83/h19-20,37,39,50-57,59-77,83-87,90-92,94-101H,5-18,21-36,38,40-47H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,102,103)/p-1/b20-19-,39-37+/t50-,51+,52?,53+,54?,55?,56?,57?,59+,60?,61+,62-,63-,64+,65+,66?,67?,68?,69+,70+,71?,72-,73-,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EF07 MVOROXQODLCAEN-SCXMGZQZSA-M MNXM23274 Galbeta1-3(Galbeta1-4GlcNAcbeta1-6)GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C90H163N3O38 0 1895.2545 InChI=1S/C90H163N3O38/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(103)93-53(54(102)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-118-86-76(115)72(111)80(59(47-98)124-86)128-89-77(116)73(112)81(60(48-99)125-89)129-90-78(117)83(67(106)57(45-96)122-90)131-85-64(92-52(4)101)82(130-88-75(114)71(110)66(105)56(44-95)121-88)68(107)61(126-85)50-119-84-63(91-51(3)100)69(108)79(58(46-97)123-84)127-87-74(113)70(109)65(104)55(43-94)120-87/h39,41,53-61,63-90,94-99,102,104-117H,5-38,40,42-50H2,1-4H3,(H,91,100)(H,92,101)(H,93,103)/b41-39+/t53-,54+,55?,56?,57?,58?,59?,60?,61?,63?,64?,65-,66-,67-,68-,69+,70-,71-,72+,73+,74?,75?,76?,77?,78?,79+,80+,81-,82+,83-,84+,85-,86+,87-,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AG06 NCLDAUMYUNQVDK-IOJCUTNCSA-N MNXM23275 3,5,7,9,11,13,15-Heptaoxo-heptadecanoyl-[acp] C17H19O8SR 0 CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] chebi:31100 MNXM23276 KDNalpha2-3Galbeta1-3(KDNalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C82H144N2O39 -2 1782.0119 InChI=1S/C82H146N2O39/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-56(96)84-46(47(91)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)43-112-76-66(105)64(103)70(53(41-88)115-76)119-77-67(106)65(104)69(54(42-89)116-77)118-75-57(83-45(3)90)71(63(102)55(117-75)44-113-81(79(108)109)36-48(92)58(97)72(121-81)60(99)50(94)38-85)120-78-68(107)74(62(101)52(40-87)114-78)123-82(80(110)111)37-49(93)59(98)73(122-82)61(100)51(95)39-86/h32,34,46-55,57-78,85-89,91-95,97-107H,4-31,33,35-44H2,1-3H3,(H,83,90)(H,84,96)(H,108,109)(H,110,111)/p-2/b34-32+/t46-,47+,48?,49?,50+,51+,52?,53?,54?,55?,57?,58+,59+,60+,61+,62-,63-,64+,65+,66?,67?,68?,69-,70+,71+,72?,73?,74-,75-,76+,77-,78-,81+,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DI03 UAGMQCSTZKQLHJ-ICZBCLDUSA-L MNXM23277 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C82H142N4O39 -2 1808.0094 InChI=1S/C82H144N4O39/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(95)46(86-56(100)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-114-76-66(107)65(106)69(54(40-91)118-76)120-77-67(108)73(62(103)52(38-89)116-77)122-75-59(85-45(5)94)70(64(105)55(119-75)42-115-81(79(110)111)34-48(96)57(83-43(3)92)71(123-81)60(101)50(98)36-87)121-78-68(109)74(63(104)53(39-90)117-78)125-82(80(112)113)35-49(97)58(84-44(4)93)72(124-82)61(102)51(99)37-88/h30,32,46-55,57-78,87-91,95-99,101-109H,6-29,31,33-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,94)(H,86,100)(H,110,111)(H,112,113)/p-2/b32-30+/t46-,47+,48?,49?,50+,51+,52?,53?,54?,55?,57+,58+,59?,60+,61+,62-,63-,64+,65+,66?,67?,68?,69+,70+,71?,72?,73-,74-,75-,76+,77-,78-,81+,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DU01 RFCKXISFMXAZBQ-CEXKEQBOSA-L MNXM23278 1-(6-[3]-ladderane-hexanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine C43H74NO6P 0 732.0245 InChI=1S/C43H74NO6P/c44-21-24-49-51(45,46)50-28-31(27-47-22-9-6-4-8-12-30-14-16-37-39(26-30)43-35-20-18-33(35)41(37)43)48-23-10-5-2-1-3-7-11-29-13-15-36-38(25-29)42-34-19-17-32(34)40(36)42/h29-43H,1-28,44H2,(H,45,46)/t29?,30?,31-,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?/m1/s1 [H][C@@](COCCCCCCC1CCC2C(C1)C1C3CCC3C21)(COP([O-])(=O)OCC[NH3+])OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGP02040016 AVARFDQWMABGGN-INUBLFLSSA-N MNXM23279 Peonidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside C49H58O29 0 1110.9674 InChI=1S/C49H58O29/c1-68-26-9-18(4-5-21(26)54)44-27(12-20-24(70-44)10-19(53)11-25(20)72-47-42(66)38(62)34(58)29(14-51)75-47)73-49-45(78-48-43(67)39(63)35(59)30(15-52)76-48)40(64)36(60)31(77-49)16-69-32(56)7-3-17-2-6-23(22(55)8-17)71-46-41(65)37(61)33(57)28(13-50)74-46/h2-12,28-31,33-43,45-52,57-67H,13-16H2,1H3,(H2-,53,54,55)/b7-3+/t28?,29?,30?,31?,33-,34-,35-,36-,37+,38+,39?,40?,41?,42?,43-,45?,46-,47-,48+,49-/m1/s1 COc1cc(ccc1O)-c1[o+]c2cc([O-])cc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2cc1O[C@@H]1OC(COC(=O)\C=C\c2ccc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c(O)c2)[C@@H](O)C(O)C1O[C@@H]1OC(CO)[C@@H](O)C(O)[C@H]1O lipidmaps:LMPK12010255 VWOWUABVZPSWGQ-UNCPJGQKSA-N MNXM23280 Fucalpha1-3GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C89H157N4O40 -1 1923.2022 InChI=1S/C89H158N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-60(106)93-51(52(103)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-120-84-72(115)70(113)75(58(44-98)125-84)127-87-74(117)81(133-89(88(118)119)39-53(104)61(90-48(4)100)79(132-89)65(108)54(105)40-94)76(59(45-99)126-87)128-82-62(91-49(5)101)78(67(110)55(41-95)122-82)130-86-73(116)80(68(111)57(43-97)124-86)131-83-63(92-50(6)102)77(66(109)56(42-96)123-83)129-85-71(114)69(112)64(107)47(3)121-85/h35,37,47,51-59,61-87,94-99,103-105,107-117H,7-34,36,38-46H2,1-6H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,118,119)/p-1/b37-35+/t47?,51-,52+,53?,54+,55?,56?,57?,58?,59?,61+,62?,63?,64+,65+,66-,67-,68-,69?,70+,71-,72?,73?,74?,75+,76-,77+,78+,79?,80-,81+,82-,83-,84+,85+,86-,87-,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CZ03 CGXQGAFTQGWNDV-ATVLIRBDSA-M MNXM23281 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-6(Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C108H191N5O52 0 2391.6744 InChI=1S/C108H191N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-68(127)113-57(58(126)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)50-146-103-88(143)85(140)94(66(49-121)156-103)160-106-89(144)95(76(131)61(44-116)151-106)162-101-72(112-56(7)125)82(137)92(65(48-120)155-101)159-107-90(145)96(163-102-71(111-55(6)124)81(136)91(64(47-119)154-102)158-105-87(142)84(139)75(130)60(43-115)150-105)78(133)67(157-107)51-147-99-70(110-54(5)123)80(135)93(63(46-118)153-99)161-108-98(165-104-86(141)83(138)73(128)52(3)148-104)97(77(132)62(45-117)152-108)164-100-69(109-53(4)122)79(134)74(129)59(42-114)149-100/h38,40,52,57-67,69-108,114-121,126,128-145H,8-37,39,41-51H2,1-7H3,(H,109,122)(H,110,123)(H,111,124)(H,112,125)(H,113,127)/b40-38+/t52?,57-,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73+,74-,75-,76-,77-,78-,79+,80+,81+,82+,83?,84-,85+,86-,87?,88?,89?,90?,91+,92+,93+,94+,95-,96-,97-,98?,99+,100-,101-,102-,103+,104+,105-,106-,107-,108-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EI04 FGHOPOCPJSELCS-OBOCTGSESA-N MNXM23282 2E,4E,6E-Nonatrienal C9H12O 0 136.191 InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-9H,2H2,1H3/b4-3+,6-5+,8-7+ [H]C(=O)\C=C\C=C\C=C\CC lipidmaps:LMFA06000136 XHDSWFFUGPJMMN-ARQDATDDSA-N MNXM23283 Fucalpha1-4GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C74H133N3O32 0 1576.8487 InChI=1S/C74H133N3O32/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(85)43(77-50(86)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-98-71-61(95)59(93)65(49(38-82)104-71)106-73-62(96)68(56(90)46(35-79)101-73)109-70-52(76-42(5)84)66(54(88)45(34-78)100-70)107-74-63(97)67(55(89)47(36-80)102-74)108-69-51(75-41(4)83)57(91)64(48(37-81)103-69)105-72-60(94)58(92)53(87)40(3)99-72/h30,32,40,43-49,51-74,78-82,85,87-97H,6-29,31,33-39H2,1-5H3,(H,75,83)(H,76,84)(H,77,86)/b32-30+/t40?,43-,44+,45?,46?,47?,48?,49?,51?,52?,53+,54+,55-,56-,57+,58?,59+,60-,61?,62?,63?,64+,65+,66+,67-,68-,69-,70-,71+,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AK01 YNGHHPBAWFTVKT-LEHQRAAOSA-N MNXM23284 (7E)-(3S,6R)-6-hydroperoxy-9,10-seco-4,7,10(19)-cholestatrien-3-ol C27H44O3 0 416.6365 InChI=1S/C27H44O3/c1-18(2)8-6-9-20(4)24-13-14-25-21(10-7-15-27(24,25)5)16-26(30-29)23-17-22(28)12-11-19(23)3/h16-18,20,22,24-26,28-29H,3,6-15H2,1-2,4-5H3/b21-16+/t20-,22+,24-,25+,26-,27-/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\[C@@H](OO)C1=C[C@@H](O)CCC1=C lipidmaps:LMST03020252 OKWXSBKIQMWBRN-NGJDQXFBSA-N MNXM23285 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C87H152N5O41 -1 1924.1472 InChI=1S/C87H153N5O41/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(104)48(92-58(107)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-120-83-70(115)69(114)74(55(40-97)124-83)128-84-71(116)78(75(56(41-98)125-84)129-80-60(89-45(4)101)66(111)64(109)52(37-94)121-80)131-82-62(91-47(6)103)68(113)73(54(39-96)123-82)127-85-72(117)79(76(57(42-99)126-85)130-81-61(90-46(5)102)67(112)65(110)53(38-95)122-81)133-87(86(118)119)35-50(105)59(88-44(3)100)77(132-87)63(108)51(106)36-93/h31,33,48-57,59-85,93-99,104-106,108-117H,7-30,32,34-43H2,1-6H3,(H,88,100)(H,89,101)(H,90,102)(H,91,103)(H,92,107)(H,118,119)/p-1/b33-31+/t48-,49+,50?,51+,52?,53?,54?,55?,56?,57?,59+,60?,61?,62?,63+,64-,65-,66+,67+,68+,69+,70?,71?,72?,73+,74+,75-,76-,77?,78+,79+,80-,81-,82-,83+,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CX01 QUSRQBMYFPKNHY-NSAZQGJRSA-M MNXM23286 5,4'-Dihidroxy-6,7,3',5'-tetramethoxyflavone C19H18O8 0 374.3414 InChI=1S/C19H18O8/c1-23-13-5-9(6-14(24-2)17(13)21)11-7-10(20)16-12(27-11)8-15(25-3)19(26-4)18(16)22/h5-8,21-22H,1-4H3 COc1cc(cc(OC)c1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1 lipidmaps:LMPK12111272 XEHLDSAKZSXOFK-UHFFFAOYSA-N MNXM23287 Galalpha1-3(Fucalpha1-2)Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C86H154N2O36 0 1792.1348 InChI=1S/C86H154N2O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(96)88-51(52(95)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-111-81-72(109)68(105)74(56(45-92)118-81)119-85-73(110)77(63(100)54(43-90)115-85)122-80-59(87-50(5)94)76(121-82-69(106)65(102)60(97)48(3)112-82)75(57(46-93)117-80)120-86-79(124-83-70(107)66(103)61(98)49(4)113-83)78(64(101)55(44-91)116-86)123-84-71(108)67(104)62(99)53(42-89)114-84/h20-21,38,40,48-49,51-57,59-86,89-93,95,97-110H,6-19,22-37,39,41-47H2,1-5H3,(H,87,94)(H,88,96)/b21-20-,40-38+/t48?,49?,51-,52+,53?,54?,55?,56?,57?,59?,60+,61+,62-,63-,64-,65?,66?,67-,68+,69-,70-,71?,72?,73?,74+,75+,76+,77-,78-,79?,80-,81+,82+,83+,84+,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CY07 KMFXVFFEKXZQLV-MQYHKPPBSA-N MNXM23288 7,2'-Dihydroxy-4'-methoxy-3-phenylcoumarin C16H12O5 0 284.2635 InChI=1S/C16H12O5/c1-20-11-4-5-12(14(18)8-11)13-6-9-2-3-10(17)7-15(9)21-16(13)19/h2-8,17-18H,1H3 COc1ccc(c(O)c1)-c1cc2ccc(O)cc2oc1=O lipidmaps:LMPK12160014 CSQQQDLQNMHAPD-UHFFFAOYSA-N MNXM23289 3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate C21H18O13S -2 510.426 InChI=1S/C21H20O13S/c22-7-11-13(25)15(27)16(28)21(32-11)34-19-14(26)12-9(23)6-10(24)20(35(29,30)31)18(12)33-17(19)8-4-2-1-3-5-8/h1-6,11,13,15-16,21-25,27-28H,7H2,(H,29,30,31)/p-2/t11?,13-,15+,16?,21+/m1/s1 OCC1O[C@@H](Oc2c(oc3c(c(O)cc([O-])c3c2=O)S([O-])(=O)=O)-c2ccccc2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12111638 IFHBLQSSJDMWJS-DLBNBXSVSA-L MNXM23290 Fucalpha1-3GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C74H134N2O27 0 1483.853 InChI=1S/C74H134N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-54(83)76-48(49(82)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-94-71-63(91)61(89)66(53(44-80)99-71)100-73-65(93)69(59(87)52(43-79)97-73)103-74-64(92)68(58(86)51(42-78)98-74)102-70-55(75-47(4)81)67(57(85)50(41-77)96-70)101-72-62(90)60(88)56(84)46(3)95-72/h19-20,37,39,46,48-53,55-74,77-80,82,84-93H,5-18,21-36,38,40-45H2,1-4H3,(H,75,81)(H,76,83)/b20-19-,39-37+/t46?,48-,49+,50?,51?,52?,53?,55?,56+,57+,58-,59-,60?,61+,62-,63?,64?,65?,66+,67+,68-,69-,70-,71+,72+,73-,74+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DE07 ORBJPAPQRLFMOD-QXFSMJOSSA-N MNXM23291 5-Hydroxy-7,3',4'-trimethoxy-6-C-methylflavanone C19H20O6 0 344.3585 InChI=1S/C19H20O6/c1-10-14(23-3)9-17-18(19(10)21)12(20)8-15(25-17)11-5-6-13(22-2)16(7-11)24-4/h5-7,9,15,21H,8H2,1-4H3 COc1ccc(cc1OC)C1CC(=O)c2c(O)c(C)c(OC)cc2O1 lipidmaps:LMPK12140589 MZWGDEOIDFAFNR-UHFFFAOYSA-N MNXM23292 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C80H144N2O32 0 1645.9936 InChI=1S/C80H144N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(90)82-49(50(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-103-76-67(100)64(97)70(54(44-86)109-76)110-79-69(102)74(61(94)53(43-85)106-79)114-80-68(101)73(60(93)52(42-84)107-80)113-75-57(81-48(4)88)72(112-77-65(98)62(95)58(91)47(3)104-77)71(55(45-87)108-75)111-78-66(99)63(96)59(92)51(41-83)105-78/h19-20,37,39,47,49-55,57-80,83-87,89,91-102H,5-18,21-36,38,40-46H2,1-4H3,(H,81,88)(H,82,90)/b20-19-,39-37+/t47?,49-,50+,51?,52?,53?,54?,55?,57?,58+,59-,60-,61-,62?,63-,64+,65-,66?,67?,68?,69?,70+,71+,72+,73-,74-,75-,76+,77+,78-,79-,80+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DF07 CCZRJEMQHPVXQI-JZUVCPTLSA-N MNXM23293 9-OAc-NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C91H155N4O38 -3 1913.21 InChI=1S/C91H158N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(109)95-58(59(104)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-124-84-77(115)76(114)79(67(51-99)126-84)127-85-78(116)83(73(111)64(48-96)125-85)133-91(88(121)122)47-62(107)71(94-56(5)102)82(132-91)75(113)66(50-98)129-90(87(119)120)46-61(106)70(93-55(4)101)81(131-90)74(112)65(49-97)128-89(86(117)118)45-60(105)69(92-54(3)100)80(130-89)72(110)63(108)53-123-57(6)103/h21-22,41,43,58-67,69-85,96-99,104-108,110-116H,7-20,23-40,42,44-53H2,1-6H3,(H,92,100)(H,93,101)(H,94,102)(H,95,109)(H,117,118)(H,119,120)(H,121,122)/p-3/b22-21-,43-41+/t58-,59+,60?,61?,62?,63+,64?,65+,66+,67?,69+,70+,71+,72+,73-,74+,75+,76+,77?,78?,79+,80?,81?,82?,83-,84+,85-,89+,90+,91-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)COC(C)=O)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BK08 CDPCUWBMSWOMNC-SAJZNOMTSA-K MNXM23294 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(KDNalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C82H143N3O39 -2 1795.0106 InChI=1S/C82H145N3O39/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-56(99)85-46(47(94)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)43-113-76-65(106)64(105)68(54(41-90)116-76)118-78-67(108)74(124-82(80(111)112)36-49(96)59(100)72(122-82)61(102)51(98)38-87)69(55(42-91)117-78)119-75-58(84-45(4)93)70(62(103)52(39-88)114-75)120-77-66(107)73(63(104)53(40-89)115-77)123-81(79(109)110)35-48(95)57(83-44(3)92)71(121-81)60(101)50(97)37-86/h31,33,46-55,57-78,86-91,94-98,100-108H,5-30,32,34-43H2,1-4H3,(H,83,92)(H,84,93)(H,85,99)(H,109,110)(H,111,112)/p-2/b33-31+/t46-,47+,48?,49?,50+,51+,52?,53?,54?,55?,57+,58?,59+,60+,61+,62-,63-,64+,65?,66?,67?,68+,69-,70+,71?,72?,73-,74+,75-,76+,77-,78-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CC02 STYDMQKTMCWSIG-FZJADDMVSA-L MNXM23295 5,7,3',6'-Tetrahydroxy-6,8,2'-trimethoxyflavone C18H15O9 -1 375.3068 InChI=1S/C18H16O9/c1-24-15-8(20)5-4-7(19)11(15)10-6-9(21)12-13(22)17(25-2)14(23)18(26-3)16(12)27-10/h4-6,19-20,22-23H,1-3H3/p-1 COc1c([O-])c(OC)c2oc(cc(=O)c2c1O)-c1c(O)ccc(O)c1OC lipidmaps:LMPK12111430 XGJUUNRZFPFMOK-UHFFFAOYSA-M MNXM23296 GalNAcalpha1-3GalNAcbeta1-3(GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C86H156N4O33 0 1774.1658 InChI=1S/C86H156N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(101)90-54(55(100)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-112-84-73(109)71(107)76(59(47-94)116-84)119-85-74(110)72(108)77(60(48-95)117-85)120-86-75(111)80(78(61(49-96)118-86)121-81-63(87-51(3)97)69(105)66(102)56(44-91)113-81)123-83-65(89-53(5)99)79(68(104)58(46-93)115-83)122-82-64(88-52(4)98)70(106)67(103)57(45-92)114-82/h40,42,54-61,63-86,91-96,100,102-111H,6-39,41,43-50H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,101)/b42-40+/t54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65?,66-,67-,68-,69+,70+,71+,72+,73?,74?,75?,76+,77-,78-,79+,80+,81-,82+,83-,84+,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BB06 MYUZLEAVNHJJRV-UXTAEZIXSA-N MNXM23297 7,8,3',4'-Trihydroxy-3,5-dimethoxyflavone C17H13O8 -1 345.2809 InChI=1S/C17H14O8/c1-23-11-6-10(20)13(21)16-12(11)14(22)17(24-2)15(25-16)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3/p-1 COc1cc([O-])c(O)c2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c12 lipidmaps:LMPK12113264 KNEPLXVAXBQPGZ-UHFFFAOYSA-M MNXM23299 Pelargonidin 3-rutinoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside) C46H54O26 0 1022.9054 InChI=1S/C46H54O26/c1-16-29(50)33(54)37(58)43(65-16)64-15-28-32(53)36(57)40(61)46(72-28)69-25-12-22-23(49)10-21(11-24(22)68-41(25)17-2-6-19(48)7-3-17)67-45-39(60)35(56)31(52)27(71-45)14-63-42(62)18-4-8-20(9-5-18)66-44-38(59)34(55)30(51)26(13-47)70-44/h2-12,16,26-40,43-47,50-61H,13-15H2,1H3,(H-,48,49)/t16?,26?,27?,28?,29-,30+,31+,32+,33?,34-,35-,36-,37-,38?,39?,40?,43+,44+,45+,46+/m0/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc4c([O-])cc(O[C@@H]5OC(COC(=O)c6ccc(O[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7O)cc6)[C@@H](O)[C@H](O)C5O)cc4[o+]c3-c3ccc(O)cc3)C(O)[C@@H](O)[C@@H]2O)[C@@H](O)C(O)[C@H]1O lipidmaps:LMPK12010083 MUTUBHBFJGODGK-KINGRLQISA-N MNXM23300 8-heptadecynoic acid C17H29O2 -1 265.4115 InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-8,11-16H2,1H3,(H,18,19)/p-1 CCCCCCCCC#CCCCCCCC([O-])=O lipidmaps:LMFA01030484 JXFYGWGDTRNNEQ-UHFFFAOYSA-M MNXM23301 11E-Tetradecenal C14H26O 0 210.3556 InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-4,14H,2,5-13H2,1H3/b4-3+ [H]C(=O)CCCCCCCCC\C=C\CC lipidmaps:LMFA06000172 SPFYVVCZIOLVOK-ONEGZZNKSA-N MNXM23302 beta-Hydroxy-2,3,4,5,2',4',5'-heptamethoxychalcone C22H26O9 0 434.4364 InChI=1S/C22H26O9/c1-25-16-11-18(27-3)17(26-2)8-12(16)14(23)10-15(24)13-9-19(28-4)21(30-6)22(31-7)20(13)29-5/h8-9,11H,10H2,1-7H3 COc1cc(OC)c(cc1OC)C(=O)CC(=O)c1cc(OC)c(OC)c(OC)c1OC lipidmaps:LMPK12120400 CHVACGOOXOYUAE-UHFFFAOYSA-N MNXM23303 estra-1,3,5(10),7-tetraene-3,17alpha-diol C18H22O2 0 270.3661 InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17-,18+/m1/s1 [H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])C2=CCc2cc(O)ccc12 lipidmaps:LMST02010024 NLLMJANWPUQQTA-SPUZQDLCSA-N MNXM23304 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C104H183N5O47 0 2255.5711 InChI=1S/C104H183N5O47/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(122)109-58(59(121)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)51-139-100-86(136)84(134)89(66(50-116)148-100)150-102-87(137)92(78(128)64(48-114)146-102)153-98-71(107-56(6)119)90(76(126)62(46-112)144-98)151-103-88(138)93(80(130)67(149-103)52-140-96-69(105-54(4)117)81(131)74(124)60(44-110)142-96)154-99-72(108-57(7)120)91(77(127)63(47-113)145-99)152-104-95(156-101-85(135)83(133)73(123)53(3)141-101)94(79(129)65(49-115)147-104)155-97-70(106-55(5)118)82(132)75(125)61(45-111)143-97/h22-23,40,42,53,58-67,69-104,110-116,121,123-138H,8-21,24-39,41,43-52H2,1-7H3,(H,105,117)(H,106,118)(H,107,119)(H,108,120)(H,109,122)/b23-22-,42-40+/t53?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73+,74+,75-,76+,77+,78-,79-,80-,81+,82+,83?,84+,85-,86?,87?,88?,89+,90+,91+,92-,93-,94-,95?,96+,97+,98-,99-,100+,101+,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BF07 MCDSJPHLRJIYLG-AGDHYVMUSA-N MNXM23305 NeuAcalpha2-3GalNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C81H143N4O36 -1 1749.0079 InChI=1S/C81H144N4O36/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(98)85-47(48(95)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-110-77-66(105)65(104)70(55(42-91)115-77)117-79-67(106)73(62(101)52(39-88)113-79)118-75-58(83-45(4)93)64(103)69(54(41-90)114-75)116-78-68(107)74(63(102)53(40-89)112-78)119-76-59(84-46(5)94)72(61(100)51(38-87)111-76)121-81(80(108)109)36-49(96)57(82-44(3)92)71(120-81)60(99)50(97)37-86/h32,34,47-55,57-79,86-91,95-97,99-107H,6-31,33,35-43H2,1-5H3,(H,82,92)(H,83,93)(H,84,94)(H,85,98)(H,108,109)/p-1/b34-32+/t47-,48+,49?,50+,51?,52?,53?,54?,55?,57+,58?,59?,60+,61-,62-,63-,64+,65+,66?,67?,68?,69+,70+,71?,72+,73-,74-,75-,76-,77+,78-,79-,81-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FX02 SMRAPTDNXNCXQA-LRZMULSZSA-M MNXM23306 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C112H196N6O57 0 2538.7606 InChI=1S/C112H196N6O57/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-68(134)118-56(57(133)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)48-154-107-89(150)87(148)93(66(47-127)165-107)167-109-90(151)98(81(142)63(44-124)162-109)172-105-72(116-54(7)131)95(78(139)61(42-122)160-105)169-111-92(153)99(83(144)67(166-111)49-155-102-71(115-53(6)130)94(77(138)60(41-121)157-102)168-110-91(152)97(80(141)64(45-125)163-110)171-103-69(113-51(4)128)84(145)75(136)58(39-119)158-103)173-106-73(117-55(8)132)96(79(140)62(43-123)161-106)170-112-101(175-108-88(149)86(147)74(135)50(3)156-108)100(82(143)65(46-126)164-112)174-104-70(114-52(5)129)85(146)76(137)59(40-120)159-104/h35,37,50,56-67,69-112,119-127,133,135-153H,9-34,36,38-49H2,1-8H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,134)/b37-35+/t50?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73?,74+,75-,76-,77+,78+,79+,80-,81-,82-,83-,84+,85+,86?,87+,88-,89?,90?,91?,92?,93+,94+,95+,96+,97-,98-,99-,100-,101?,102+,103-,104+,105-,106-,107+,108+,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BN02 ZEDAMMOOXJXXMI-RFFMAIMISA-N MNXM23307 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C81H146N3O32 -1 1674.0274 InChI=1S/C81H147N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-59(95)83-51(52(92)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)49-107-77-68(102)67(101)72(58(47-89)111-77)113-78-69(103)74(64(98)55(44-86)108-78)114-76-62(82-50(3)91)66(100)71(57(46-88)110-76)112-79-70(104)75(65(99)56(45-87)109-79)116-81(80(105)106)42-53(93)61(84-60(96)48-90)73(115-81)63(97)54(94)43-85/h38,40,51-58,61-79,85-90,92-94,97-104H,4-37,39,41-49H2,1-3H3,(H,82,91)(H,83,95)(H,84,96)(H,105,106)/p-1/b40-38+/t51-,52+,53?,54+,55?,56?,57?,58?,61+,62?,63+,64-,65-,66+,67+,68?,69?,70?,71+,72+,73?,74-,75-,76-,77+,78-,79-,81-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FF06 ICMZSKKOGMXDCF-TVJJBIDMSA-M MNXM23308 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(GalNAcbeta1-4Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C90H159N5O43 0 1999.2332 InChI=1S/C90H159N5O43/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(107)48(95-58(108)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-123-87-73(119)71(117)79(55(40-101)130-87)135-90-76(122)82(138-89-75(121)81(66(112)53(38-99)128-89)137-86-62(94-47(6)106)80(65(111)52(37-98)127-86)136-85-60(92-45(4)104)69(115)64(110)51(36-97)126-85)67(113)57(132-90)43-124-83-61(93-46(5)105)70(116)77(54(39-100)129-83)134-88-74(120)72(118)78(56(41-102)131-88)133-84-59(91-44(3)103)68(114)63(109)50(35-96)125-84/h31,33,48-57,59-90,96-102,107,109-122H,7-30,32,34-43H2,1-6H3,(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,108)/b33-31+/t48-,49+,50?,51?,52?,53?,54?,55?,56?,57?,59?,60?,61?,62?,63-,64-,65-,66-,67-,68+,69+,70+,71+,72+,73?,74?,75?,76?,77+,78-,79+,80+,81-,82-,83+,84-,85+,86-,87+,88-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AH01 KLWPHAAYLGNDLS-BNRDVMIJSA-N MNXM23309 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C113H198N5O56 -1 2522.7817 InChI=1S/C113H199N5O56/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-72(135)118-59(60(132)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-155-106-89(148)87(146)97(70(52-127)164-106)169-109-90(149)99(79(138)64(46-121)159-109)170-104-75(116-57(5)130)84(143)95(68(50-125)162-104)167-110-92(151)101(82(141)71(165-110)54-156-103-74(115-56(4)129)83(142)94(67(49-124)161-103)166-108-91(150)100(80(139)65(47-122)158-108)172-107-88(147)86(145)78(137)63(45-120)157-107)171-105-76(117-58(6)131)85(144)96(69(51-126)163-105)168-111-93(152)102(81(140)66(48-123)160-111)174-113(112(153)154)43-61(133)73(114-55(3)128)98(173-113)77(136)62(134)44-119/h39,41,59-71,73-111,119-127,132-134,136-152H,7-38,40,42-54H2,1-6H3,(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,135)(H,153,154)/p-1/b41-39+/t59-,60+,61?,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,73+,74?,75?,76?,77+,78-,79-,80-,81-,82-,83+,84+,85+,86-,87+,88?,89?,90?,91?,92?,93?,94+,95+,96+,97+,98?,99-,100-,101-,102-,103+,104-,105-,106+,107-,108-,109-,110-,111-,113-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FR05 VLEVVKWPUIPYNB-HBNIIHBRSA-M MNXM23310 2'-Hydroxy-3,4,5,4',6'-pentamethoxychalcone C20H21O7 -1 373.3771 InChI=1S/C20H22O7/c1-23-13-10-15(22)19(16(11-13)24-2)14(21)7-6-12-8-17(25-3)20(27-5)18(9-12)26-4/h6-11,22H,1-5H3/p-1/b7-6+ COc1cc([O-])c(C(=O)\C=C\c2cc(OC)c(OC)c(OC)c2)c(OC)c1 lipidmaps:LMPK12120329 BEDDITQSLNWAOP-VOTSOKGWSA-M MNXM23311 7-octadecynoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-10,13-17H2,1H3,(H,19,20)/p-1 CCCCCCCCCCC#CCCCCCC([O-])=O lipidmaps:LMFA01030567 XXUPLYBCNPLTIW-UHFFFAOYSA-M MNXM23312 GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505BF00 MNXM23313 3,7-dimethoxy-2-phenyl-1-benzopyran-4-one C17H14O4 0 282.2907 InChI=1S/C17H14O4/c1-19-12-8-9-13-14(10-12)21-16(17(20-2)15(13)18)11-6-4-3-5-7-11/h3-10H,1-2H3 COc1ccc2c(c1)oc(-c1ccccc1)c(OC)c2=O chebi:114184 CNDZOPXQZSXGSK-UHFFFAOYSA-N MNXM23314 7beta,12alpha-Dihydroxy-5alpha-cholan-24-oic Acid C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010055 ZHCAAZIHTDCFJX-NGPAMCMXSA-M MNXM23315 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C70H128N2O27 0 1429.7625 InChI=1S/C70H128N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50(79)72-44(45(78)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)41-90-67-60(88)58(86)62(49(40-76)95-67)96-69-61(89)64(55(83)48(39-75)93-69)98-66-51(71-43(4)77)63(54(82)47(38-74)92-66)97-70-65(57(85)53(81)46(37-73)94-70)99-68-59(87)56(84)52(80)42(3)91-68/h33,35,42,44-49,51-70,73-76,78,80-89H,5-32,34,36-41H2,1-4H3,(H,71,77)(H,72,79)/b35-33+/t42?,44-,45+,46?,47?,48?,49?,51?,52+,53-,54+,55-,56?,57-,58+,59-,60?,61?,62+,63+,64-,65?,66-,67+,68+,69-,70-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AD03 RKJKAIOPQQGTLJ-OWLRIDIWSA-N MNXM23316 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C92H165N3O41 0 1969.29 InChI=1S/C92H165N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-60(105)95-52(53(104)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)47-121-87-75(118)71(114)78(57(44-99)129-87)130-91-76(119)83(66(109)55(42-97)125-91)135-85-61(93-50(5)102)81(133-89-73(116)69(112)64(107)49(4)123-89)80(59(46-101)128-85)132-92-77(120)84(67(110)56(43-98)126-92)136-86-62(94-51(6)103)82(134-90-74(117)70(113)65(108)54(41-96)124-90)79(58(45-100)127-86)131-88-72(115)68(111)63(106)48(3)122-88/h37,39,48-49,52-59,61-92,96-101,104,106-120H,7-36,38,40-47H2,1-6H3,(H,93,102)(H,94,103)(H,95,105)/b39-37+/t48?,49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64+,65-,66-,67-,68?,69?,70-,71+,72-,73-,74?,75?,76?,77?,78+,79+,80+,81+,82+,83-,84-,85-,86-,87+,88+,89+,90-,91-,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CJ04 WXNYSZHCVBFVCV-MWLHUSATSA-N MNXM23318 Galbeta1-4GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C95H167N4O41 -1 2021.3452 InChI=1S/C95H168N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(113)99-56(57(110)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-127-90-78(122)76(120)82(64(50-105)132-90)135-93-80(124)87(140-95(94(125)126)44-58(111)67(96-53(3)107)85(139-95)70(114)59(112)45-100)83(65(51-106)133-93)136-89-69(98-55(5)109)84(72(116)61(47-102)128-89)137-92-79(123)86(73(117)62(48-103)130-92)138-88-68(97-54(4)108)74(118)81(63(49-104)131-88)134-91-77(121)75(119)71(115)60(46-101)129-91/h20-21,40,42,56-65,67-93,100-106,110-112,114-124H,6-19,22-39,41,43-52H2,1-5H3,(H,96,107)(H,97,108)(H,98,109)(H,99,113)(H,125,126)/p-1/b21-20-,42-40+/t56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,67+,68?,69?,70+,71-,72-,73-,74+,75-,76+,77?,78?,79?,80?,81+,82+,83-,84+,85?,86-,87+,88-,89-,90+,91-,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BU08 BDLIVPLQYJNJLW-ACHPSGBLSA-M MNXM23320 N-(5,8,11,14-eicosatetraynoyl)-ethanolamine C22H29NO2 0 339.4712 InChI=1S/C22H29NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h24H,2-5,8,11,14,17-21H2,1H3,(H,23,25) CCCCCC#CCC#CCC#CCC#CCCCC(=O)NCCO lipidmaps:LMFA08040014 WIKCFYFHZDOIDT-UHFFFAOYSA-N MNXM23321 11-hexadecenal C16H30O 0 238.4088 InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,16H,2-4,7-15H2,1H3/b6-5+ [H]C(=O)CCCCCCCCC\C=C\CCCC lipidmaps:LMFA06000092 AMTITFMUKRZZEE-AATRIKPKSA-N MNXM23323 5-hydroxy-octanoic acid C8H15O3 -1 159.2034 InChI=1S/C8H16O3/c1-2-4-7(9)5-3-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1 CCCC(O)CCCC([O-])=O lipidmaps:LMFA01050227 LAWNVEFFZXVKAN-UHFFFAOYSA-M MNXM23324 10-tridecynoic acid C13H21O2 -1 209.3052 InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2,5-12H2,1H3,(H,14,15)/p-1 CCC#CCCCCCCCCC([O-])=O lipidmaps:LMFA01030603 OJDWITZAURZUDE-UHFFFAOYSA-M MNXM23325 NeuAcalpha2-6(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C90H156N4O44 -2 1998.2031 InChI=1S/C90H158N4O44/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(109)94-49(50(104)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-125-83-71(117)69(115)75(57(42-99)129-83)132-84-72(118)70(116)76(58(43-100)130-84)133-85-73(119)80(67(113)56(41-98)128-85)135-82-63(93-48(5)103)77(66(112)55(40-97)127-82)134-86-74(120)81(138-90(88(123)124)37-52(106)62(92-47(4)102)79(137-90)65(111)54(108)39-96)68(114)59(131-86)45-126-89(87(121)122)36-51(105)61(91-46(3)101)78(136-89)64(110)53(107)38-95/h32,34,49-59,61-86,95-100,104-108,110-120H,6-31,33,35-45H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,109)(H,121,122)(H,123,124)/p-2/b34-32+/t49-,50+,51?,52?,53+,54+,55?,56?,57?,58?,59?,61+,62+,63?,64+,65+,66-,67-,68-,69+,70+,71?,72?,73?,74?,75+,76-,77+,78?,79?,80-,81-,82-,83+,84-,85-,86-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AD02 PHAVVITWCXWTMO-LGCMCMMBSA-L MNXM23326 3,4-Methylenedioxy-2',4',6'-trimethoxychalcone C19H18O6 0 342.3426 InChI=1S/C19H18O6/c1-21-13-9-17(22-2)19(18(10-13)23-3)14(20)6-4-12-5-7-15-16(8-12)25-11-24-15/h4-10H,11H2,1-3H3/b6-4+ COc1cc(OC)c(C(=O)\C=C\c2ccc3OCOc3c2)c(OC)c1 lipidmaps:LMPK12120325 JVOXGQQMPCSFBL-GQCTYLIASA-N MNXM23327 5-methyl-undecanoic acid C12H23O2 -1 199.3104 InChI=1S/C12H24O2/c1-3-4-5-6-8-11(2)9-7-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/p-1 CCCCCCC(C)CCCC([O-])=O lipidmaps:LMFA01020056 QGQVTZUPMLKUNC-UHFFFAOYSA-M MNXM23328 GalNAcbeta1-3Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C90H163N3O37 0 1879.2551 InChI=1S/C90H163N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)72(111)79(60(48-98)123-86)126-88-76(115)73(112)78(61(49-99)124-88)125-85-64(92-53(5)101)80(67(106)57(45-95)120-85)127-90-83(130-87-74(113)71(110)65(104)51(3)118-87)82(69(108)59(47-97)122-90)129-89-77(116)81(68(107)58(46-96)121-89)128-84-63(91-52(4)100)70(109)66(105)56(44-94)119-84/h40,42,51,54-61,63-90,94-99,102,104-116H,6-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b42-40+/t51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66-,67-,68-,69-,70+,71?,72+,73+,74-,75?,76?,77?,78-,79+,80+,81-,82-,83?,84-,85-,86+,87+,88-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AL06 MWXZYKLOCXAHPY-LXVIGKABSA-N MNXM23329 GalNAcbeta1-3Galalpha1-3(GalNAcbeta1-4Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C82H146N4O38 0 1796.0406 InChI=1S/C82H146N4O38/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(96)45(86-54(97)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-111-79-67(107)65(105)73(51(38-91)117-79)122-82-70(110)75(124-81-69(109)74(60(100)49(36-89)115-81)123-78-56(84-43(4)94)63(103)59(99)48(35-88)114-78)61(101)53(119-82)41-112-76-57(85-44(5)95)64(104)71(50(37-90)116-76)121-80-68(108)66(106)72(52(39-92)118-80)120-77-55(83-42(3)93)62(102)58(98)47(34-87)113-77/h30,32,45-53,55-82,87-92,96,98-110H,6-29,31,33-41H2,1-5H3,(H,83,93)(H,84,94)(H,85,95)(H,86,97)/b32-30+/t45-,46+,47?,48?,49?,50?,51?,52?,53?,55?,56?,57?,58-,59-,60-,61-,62+,63+,64+,65+,66+,67?,68?,69?,70?,71+,72-,73+,74-,75-,76+,77-,78-,79+,80-,81+,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AJ01 TTXNXDDBZIIFQG-FYKOMGRMSA-N MNXM23330 9-oxo-5E,7Z,11Z,14Z-eicosatetraenoic acid C20H29O3 -1 317.443 InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b7-6-,11-9+,13-10-,17-14- CCCCC\C=C/C\C=C/CC(=O)\C=C/C=C/CCCC([O-])=O lipidmaps:LMFA03060060 STWROVCBKOAVDG-DLJQHUEDSA-M MNXM23331 1-(8-[5]-ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phospho-(1'-sn-glycerol) C46H76O8P -1 788.0652 InChI=1S/C46H77O8P/c47-25-31(48)26-53-55(49,50)54-28-32(52-22-12-8-4-1-5-9-13-29-15-16-37-38(23-29)42-34-18-17-33(34)41(37)42)27-51-21-11-7-3-2-6-10-14-30-24-39-40(30)46-44-36-20-19-35(36)43(44)45(39)46/h29-48H,1-28H2,(H,49,50)/p-1/t29?,30?,31-,32+,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?/m0/s1 [H][C@](O)(CO)COP([O-])(=O)OC[C@@]([H])(COCCCCCCCCC1CC2C1C1C3C4CCC4C3C21)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGP04040004 KYOINKNHCGMCRF-SVSCMWPXSA-M MNXM23332 2S-hydroxy-decanoic acid C10H19O3 -1 187.2566 InChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/p-1/t9-/m0/s1 CCCCCCCC[C@H](O)C([O-])=O lipidmaps:LMFA01050244 GHPVDCPCKSNJDR-VIFPVBQESA-M MNXM23333 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C79H140N3O32 -1 1643.9583 InChI=1S/C79H141N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-57(93)81-49(50(90)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)47-105-75-66(100)65(99)70(56(45-87)109-75)111-76-67(101)72(62(96)53(42-84)106-76)112-74-60(80-48(3)89)64(98)69(55(44-86)108-74)110-77-68(102)73(63(97)54(43-85)107-77)114-79(78(103)104)40-51(91)59(82-58(94)46-88)71(113-79)61(95)52(92)41-83/h18-19,36,38,49-56,59-77,83-88,90-92,95-102H,4-17,20-35,37,39-47H2,1-3H3,(H,80,89)(H,81,93)(H,82,94)(H,103,104)/p-1/b19-18-,38-36+/t49-,50+,51?,52+,53?,54?,55?,56?,59+,60?,61+,62-,63-,64+,65+,66?,67?,68?,69+,70+,71?,72-,73-,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FF07 ODIIOPGOJUCCPN-CTAQSYNDSA-M MNXM23334 GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C74H135N3O28 0 1514.867 InChI=1S/C74H135N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(86)77-47(48(85)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-96-72-63(93)62(92)66(52(42-81)100-72)102-74-65(95)69(67(53(43-82)101-74)103-70-55(75-45(3)83)60(90)57(87)49(39-78)97-70)105-73-64(94)68(59(89)51(41-80)99-73)104-71-56(76-46(4)84)61(91)58(88)50(40-79)98-71/h35,37,47-53,55-74,78-82,85,87-95H,5-34,36,38-44H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b37-35+/t47-,48+,49?,50?,51?,52?,53?,55?,56?,57-,58+,59-,60+,61+,62+,63?,64?,65?,66+,67-,68-,69+,70-,71-,72+,73+,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DP04 IAJUFFAVTIODSW-KFJALTKLSA-N MNXM23335 2',6'-Dihydroxy-4'-prenyloxydihydrochalcone C20H22O4 0 326.3863 InChI=1S/C20H22O4/c1-14(2)10-11-24-16-12-18(22)20(19(23)13-16)17(21)9-8-15-6-4-3-5-7-15/h3-7,10,12-13,22-23H,8-9,11H2,1-2H3 CC(C)=CCOc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1 lipidmaps:LMPK12120484 ROEMBGXPFRKXKV-UHFFFAOYSA-N MNXM23336 3',4'-Dihydroxy-5,6,7-trimethoxyflavone C18H16O7 0 344.3154 InChI=1S/C18H16O7/c1-22-15-8-14-16(18(24-3)17(15)23-2)12(21)7-13(25-14)9-4-5-10(19)11(20)6-9/h4-8,19-20H,1-3H3 COc1cc2oc(cc(=O)c2c(OC)c1OC)-c1ccc(O)c(O)c1 lipidmaps:LMPK12111246 UJEJKGCTUWVBRI-UHFFFAOYSA-N MNXM23337 7,3'-Dihydroxy-4'-methoxyflavan C16H16O4 0 272.2958 InChI=1S/C16H16O4/c1-19-15-7-4-11(8-13(15)18)14-6-3-10-2-5-12(17)9-16(10)20-14/h2,4-5,7-9,14,17-18H,3,6H2,1H3/t14-/m0/s1 COc1ccc(cc1O)[C@@H]1CCc2ccc(O)cc2O1 lipidmaps:LMPK12020246 KGTOSQKIOMIICT-AWEZNQCLSA-N MNXM23338 (+/-)N-(2-fluro-ethyl)-2,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine C26H44FNO 0 405.6321 InChI=1S/C26H44FNO/c1-4-5-6-16-19-24(2)20-17-14-12-10-8-7-9-11-13-15-18-21-25(3)26(29)28-23-22-27/h7,9-10,12-13,15,17,20,24-25H,4-6,8,11,14,16,18-19,21-23H2,1-3H3,(H,28,29)/b9-7-,12-10-,15-13-,20-17- CCCCCCC(C)\C=C/C\C=C/C\C=C/C\C=C/CCC(C)C(=O)NCCF lipidmaps:LMFA08020068 RAMPXDRFGKYVNF-DOOWINBVSA-N MNXM23339 5,7,3'-Trihydroxyisoflavone C15H9O5 -1 269.2295 InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1 Oc1cccc(c1)-c1coc2cc([O-])cc(O)c2c1=O lipidmaps:LMPK12050161 QZKOCYLFGKLBDU-UHFFFAOYSA-M MNXM23340 5,10-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-9,13-14H,2-7,10-12,15-17H2,1H3,(H,19,20)/p-1/b9-8+,14-13+ CCCCCCC\C=C\CCC\C=C\CCCC([O-])=O lipidmaps:LMFA01030318 HRZZKTOXWMPYMT-VQDFZMDMSA-M MNXM23341 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(9-OAc-NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C99H168N5O48 -3 2196.3996 InChI=1S/C99H171N5O48/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(122)104-56(57(116)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)49-139-91-79(129)78(128)82(66(47-109)142-91)144-93-81(131)89(152-99(96(136)137)42-60(119)71(102-53(5)113)87(150-99)77(127)65(46-108)147-97(94(132)133)40-58(117)70(101-52(4)112)86(148-97)74(124)62(121)50-138-55(7)115)83(67(48-110)143-93)145-90-72(103-54(6)114)84(75(125)63(44-106)140-90)146-92-80(130)88(76(126)64(45-107)141-92)151-98(95(134)135)41-59(118)69(100-51(3)111)85(149-98)73(123)61(120)43-105/h36,38,56-67,69-93,105-110,116-121,123-131H,8-35,37,39-50H2,1-7H3,(H,100,111)(H,101,112)(H,102,113)(H,103,114)(H,104,122)(H,132,133)(H,134,135)(H,136,137)/p-3/b38-36+/t56-,57+,58?,59?,60?,61+,62+,63?,64?,65+,66?,67?,69+,70+,71+,72?,73+,74+,75-,76-,77+,78+,79?,80?,81?,82+,83-,84+,85?,86?,87?,88-,89+,90-,91+,92-,93-,97+,98-,99-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)COC(C)=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BL03 BMSYWSAECJIENC-GGTUEINCSA-K MNXM23342 GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C98H176N2O48 0 2150.4306 InChI=1S/C98H176N2O48/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-62(112)100-51(52(111)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)49-131-91-74(123)72(121)82(60(47-108)139-91)141-92-75(124)73(122)83(61(48-109)140-92)142-93-77(126)85(66(115)55(42-103)133-93)144-95-79(128)87(68(117)57(44-105)135-95)146-97-81(130)89(70(119)59(46-107)137-97)148-98-80(129)88(69(118)58(45-106)138-98)147-96-78(127)86(67(116)56(43-104)136-96)145-94-76(125)84(65(114)54(41-102)134-94)143-90-63(99-50(3)110)71(120)64(113)53(40-101)132-90/h36,38,51-61,63-98,101-109,111,113-130H,4-35,37,39-49H2,1-3H3,(H,99,110)(H,100,112)/b38-36+/t51-,52+,53?,54?,55?,56?,57?,58?,59?,60?,61?,63?,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74?,75?,76?,77?,78?,79?,80?,81?,82+,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94+,95+,96+,97+,98+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9NC(C)=O)C8O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AZ05 SBKHKVJNWHPRFX-ZTDTWDIXSA-N MNXM23343 Galalpha1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C76H140N2O28 0 1529.9214 InChI=1S/C76H140N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-73-65(94)62(91)69(54(45-82)101-73)104-75-66(95)63(92)68(55(46-83)102-75)103-72-57(77-48(3)84)70(59(88)52(43-80)98-72)105-76-67(96)71(60(89)53(44-81)100-76)106-74-64(93)61(90)58(87)51(42-79)99-74/h38,40,49-55,57-76,79-83,85,87-96H,4-37,39,41-47H2,1-3H3,(H,77,84)(H,78,86)/b40-38+/t49-,50+,51?,52?,53?,54?,55?,57?,58-,59-,60-,61-,62+,63+,64?,65?,66?,67?,68-,69+,70+,71-,72-,73+,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AJ06 XVOFWOVCWWGKHK-LULXWXAKSA-N MNXM23344 5,3',4',5'-Tetrahydroxy-6,7-dimethoxyflavone C17H14O8 0 346.2883 InChI=1S/C17H14O8/c1-23-13-6-12-14(16(22)17(13)24-2)8(18)5-11(25-12)7-3-9(19)15(21)10(20)4-7/h3-6,19-22H,1-2H3 COc1cc2oc(cc(=O)c2c(O)c1OC)-c1cc(O)c(O)c(O)c1 lipidmaps:LMPK12111267 IRXAPKVAVMWNLX-UHFFFAOYSA-N MNXM23345 7alpha,12alpha,25-Trihydroxycholest-4-en-3-one C27H44O4 0 432.6359 InChI=1S/C27H44O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h13,16,19-24,29-31H,6-12,14-15H2,1-5H3/t16-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030105 FQABTKAQUPNRDK-RIOWZCLJSA-N MNXM23346 GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C84H151N3O32 0 1715.0986 InChI=1S/C84H151N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(96)87-53(54(95)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-108-81-71(105)69(103)74(58(47-91)114-81)115-83-72(106)78(66(100)56(45-89)111-83)119-80-62(86-52(5)94)76(75(59(48-92)113-80)116-82-70(104)68(102)63(97)50(3)109-82)117-84-73(107)77(65(99)57(46-90)112-84)118-79-61(85-51(4)93)67(101)64(98)55(44-88)110-79/h20-21,40,42,50,53-59,61-84,88-92,95,97-107H,6-19,22-39,41,43-49H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b21-20-,42-40+/t50?,53-,54+,55?,56?,57?,58?,59?,61?,62?,63+,64+,65-,66-,67+,68?,69+,70-,71?,72?,73?,74+,75+,76+,77-,78-,79-,80-,81+,82+,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AR08 FHXLLOSSPOMMNR-DWHNDGGASA-N MNXM23347 14R-Methyl-8Z-hexadecenal C17H32O 0 252.4354 InChI=1S/C17H32O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,16-17H,3-4,6,8-15H2,1-2H3/b7-5-/t17-/m1/s1 [H]C(=O)CCCCCC\C=C/CCCC[C@H](C)CC lipidmaps:LMFA06000207 HSGUJTMCFWXGAP-XTKXOIQPSA-N MNXM23348 Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C102H182N4O48 0 2232.5345 InChI=1S/C102H182N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-66(119)106-55(56(118)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-137-97-83(133)80(130)90(64(49-114)146-97)151-101-84(134)91(72(122)59(44-109)142-101)152-95-69(105-54(5)117)77(127)89(63(48-113)145-95)150-102-86(136)93(153-96-68(104-53(4)116)76(126)88(62(47-112)144-96)148-98-81(131)78(128)70(120)57(42-107)139-98)74(124)65(147-102)51-138-94-67(103-52(3)115)75(125)87(61(46-111)143-94)149-100-85(135)92(73(123)60(45-110)141-100)154-99-82(132)79(129)71(121)58(43-108)140-99/h38,40,55-65,67-102,107-114,118,120-136H,6-37,39,41-51H2,1-5H3,(H,103,115)(H,104,116)(H,105,117)(H,106,119)/b40-38+/t55-,56+,57?,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70-,71-,72-,73-,74-,75+,76+,77+,78-,79-,80+,81?,82?,83?,84?,85?,86?,87+,88+,89+,90+,91-,92-,93-,94+,95-,96-,97+,98-,99-,100-,101-,102-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BO05 MPDHGEITCGNXDR-PHFPOCRKSA-N MNXM23349 4-methyl-tridecanoic acid C14H27O2 -1 227.3635 InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-13(2)11-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/p-1 CCCCCCCCCC(C)CCC([O-])=O lipidmaps:LMFA01020070 IDXDUHBRWOLZLO-UHFFFAOYSA-M MNXM23350 Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C80H145N3O33 0 1677.0076 InChI=1S/C80H145N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(93)83-48(49(92)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-105-77-67(102)65(100)71(55(44-89)111-77)113-80-68(103)73(61(96)52(41-86)109-80)115-75-57(81-46(3)90)63(98)70(54(43-88)110-75)112-79-69(104)74(62(97)53(42-87)108-79)116-76-58(82-47(4)91)72(60(95)51(40-85)106-76)114-78-66(101)64(99)59(94)50(39-84)107-78/h35,37,48-55,57-80,84-89,92,94-104H,5-34,36,38-45H2,1-4H3,(H,81,90)(H,82,91)(H,83,93)/b37-35+/t48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59-,60+,61-,62-,63+,64-,65+,66?,67?,68?,69?,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BG04 QFWMHBDRPVBXIK-JNIRXXCRSA-N MNXM23351 3,4,2',4',6'-Pentahydroxydihydrochalcone C15H14O6 0 290.2681 InChI=1S/C15H14O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1,3,5-7,16-17,19-21H,2,4H2 Oc1cc(O)c(C(=O)CCc2ccc(O)c(O)c2)c(O)c1 lipidmaps:LMPK12120534 CNABJBYLQABXJR-UHFFFAOYSA-N MNXM23352 (2S)-4',5-Dihydroxy-8-hydroxymethyl-6'',6''-dimethylpyrano[2'',3'':7,6]flavanone C21H20O6 0 368.3799 InChI=1S/C21H20O6/c1-21(2)8-7-13-18(25)17-15(24)9-16(11-3-5-12(23)6-4-11)26-20(17)14(10-22)19(13)27-21/h3-8,16,22-23,25H,9-10H2,1-2H3/t16-/m0/s1 CC1(C)Oc2c(CO)c3O[C@@H](CC(=O)c3c(O)c2C=C1)c1ccc(O)cc1 lipidmaps:LMPK12140320 NDFCDWPCDQESDP-INIZCTEOSA-N MNXM23353 GalNAcbeta1-4(Galbeta1-4GlcNAcbeta1-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C68H123N3O28 0 1430.7075 InChI=1S/C68H123N3O28/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(79)41(71-48(80)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-90-66-58(88)56(86)61(46(36-75)94-66)97-68-59(89)63(62(47(37-76)95-68)98-64-49(69-39(3)77)53(83)51(81)43(33-72)91-64)99-65-50(70-40(4)78)54(84)60(45(35-74)93-65)96-67-57(87)55(85)52(82)44(34-73)92-67/h29,31,41-47,49-68,72-76,79,81-89H,5-28,30,32-38H2,1-4H3,(H,69,77)(H,70,78)(H,71,80)/b31-29+/t41-,42+,43?,44?,45?,46?,47?,49?,50?,51-,52-,53+,54+,55-,56+,57?,58?,59?,60+,61+,62-,63+,64-,65-,66+,67-,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AO01 NMDHMNXXUZLVKE-VPPWIDPHSA-N MNXM23356 11-dodecen-1-ol C12H24O 0 184.3184 InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2,13H,1,3-12H2 OCCCCCCCCCCC=C lipidmaps:LMFA05000021 QNXYZQSFDTZEBK-UHFFFAOYSA-N MNXM23357 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C94H169N3O41 0 1997.3432 InChI=1S/C94H169N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(107)97-54(55(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-123-89-77(120)74(117)81(60(47-102)131-89)132-92-78(121)85(69(112)57(44-99)126-92)137-88-64(96-53(6)105)83(82(61(48-103)130-88)134-90-75(118)71(114)65(108)50(3)124-90)135-93-79(122)84(68(111)58(45-100)127-93)136-87-63(95-52(5)104)70(113)80(59(46-101)129-87)133-94-86(73(116)67(110)56(43-98)128-94)138-91-76(119)72(115)66(109)51(4)125-91/h39,41,50-51,54-61,63-94,98-103,106,108-122H,7-38,40,42-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b41-39+/t50?,51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66+,67-,68-,69-,70+,71?,72?,73-,74+,75-,76-,77?,78?,79?,80+,81+,82+,83+,84-,85-,86?,87-,88-,89+,90+,91+,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AT05 BKHWXBAHFPUIPS-BBXMPZTGSA-N MNXM23358 Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C70H128N2O23 0 1365.7649 InChI=1S/C70H128N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-62(86)60(84)64(53(45-76)92-68)93-70-63(87)66(58(82)52(44-75)91-70)95-67-55(71-47(3)77)65(57(81)51(43-74)89-67)94-69-61(85)59(83)56(80)50(42-73)90-69/h18-19,38,40,48-53,55-70,73-76,78,80-87H,4-17,20-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b19-18-,40-38+/t48-,49+,50?,51?,52?,53?,55?,56-,57+,58-,59-,60+,61?,62?,63?,64+,65+,66-,67-,68+,69-,70-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AB08 RCYYTTQKLWTVIQ-APJDUMKISA-N MNXM23359 delphinidin 3,7-di O-beta-D-glucoside C27H30O17 0 626.5169 InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-9-3-11(30)10-5-15(42-27-24(39)22(37)20(35)17(7-29)44-27)25(41-14(10)4-9)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 OC[C@H]1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3c2)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O metacyc:CPD-15290 JVROXMCODLRLLV-LCENJUANSA-N MNXM23360 Galalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C83H148N3O36 -1 1764.0623 InChI=1S/C83H149N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-58(97)86-49(50(94)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-111-78-69(106)67(104)73(56(44-91)116-78)119-80-70(107)75(120-79-68(105)66(103)62(99)53(41-88)113-79)64(101)57(117-80)46-112-77-60(85-48(4)93)65(102)72(55(43-90)115-77)118-81-71(108)76(63(100)54(42-89)114-81)122-83(82(109)110)39-51(95)59(84-47(3)92)74(121-83)61(98)52(96)40-87/h35,37,49-57,59-81,87-91,94-96,98-108H,5-34,36,38-46H2,1-4H3,(H,84,92)(H,85,93)(H,86,97)(H,109,110)/p-1/b37-35+/t49-,50+,51?,52+,53?,54?,55?,56?,57?,59+,60?,61+,62-,63-,64-,65+,66-,67+,68?,69?,70?,71?,72+,73+,74?,75-,76-,77+,78+,79+,80-,81-,83-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GS04 SLIPLTNQOIQTQL-YNXYTIMRSA-M MNXM23361 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C90H156N4O39 -2 1918.2061 InChI=1S/C90H158N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(108)94-54(55(103)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-122-84-74(115)73(114)77(62(48-99)126-84)128-85-75(116)81(70(111)60(46-97)124-85)130-83-67(93-53(5)102)78(72(113)63(127-83)50-123-89(87(118)119)42-56(104)65(91-51(3)100)79(131-89)68(109)58(106)44-95)129-86-76(117)82(71(112)61(47-98)125-86)133-90(88(120)121)43-57(105)66(92-52(4)101)80(132-90)69(110)59(107)45-96/h20-21,38,40,54-63,65-86,95-99,103-107,109-117H,6-19,22-37,39,41-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,102)(H,94,108)(H,118,119)(H,120,121)/p-2/b21-20-,40-38+/t54-,55+,56?,57?,58+,59+,60?,61?,62?,63?,65+,66+,67?,68+,69+,70-,71-,72+,73+,74?,75?,76?,77+,78+,79?,80?,81-,82-,83-,84+,85-,86-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DU07 LLWWNVLHPHMMRR-UOPZJTDASA-L MNXM23362 GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C82H148N2O38 0 1770.0431 InChI=1S/C82H148N2O38/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-54(94)84-45(46(93)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)43-109-77-64(103)62(101)70(52(41-90)115-77)117-78-65(104)63(102)71(53(42-91)116-78)118-79-67(106)73(58(97)49(38-87)111-79)120-81-69(108)75(60(99)51(40-89)113-81)122-82-68(107)74(59(98)50(39-88)114-82)121-80-66(105)72(57(96)48(37-86)112-80)119-76-55(83-44(3)92)61(100)56(95)47(36-85)110-76/h32,34,45-53,55-82,85-91,93,95-108H,4-31,33,35-43H2,1-3H3,(H,83,92)(H,84,94)/b34-32+/t45-,46+,47?,48?,49?,50?,51?,52?,53?,55?,56-,57-,58-,59-,60-,61+,62+,63+,64?,65?,66?,67?,68?,69?,70+,71-,72-,73-,74-,75-,76-,77+,78-,79-,80+,81+,82+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AR03 HETMWLBUIBMCQO-CPEMTVGISA-N MNXM23363 Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C93H165N4O41 -1 1995.3079 InChI=1S/C93H166N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(111)97-54(55(108)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-125-88-76(120)73(117)80(61(47-102)129-88)133-90-77(121)74(118)79(62(48-103)130-90)132-86-66(95-52(4)106)83(71(115)59(45-100)126-86)136-91-78(122)85(138-93(92(123)124)42-56(109)65(94-51(3)105)84(137-93)68(112)57(110)43-98)81(63(49-104)131-91)134-87-67(96-53(5)107)82(70(114)60(46-101)127-87)135-89-75(119)72(116)69(113)58(44-99)128-89/h38,40,54-63,65-91,98-104,108-110,112-122H,6-37,39,41-50H2,1-5H3,(H,94,105)(H,95,106)(H,96,107)(H,97,111)(H,123,124)/p-1/b40-38+/t54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70-,71-,72-,73+,74+,75?,76?,77?,78?,79-,80+,81-,82+,83+,84?,85+,86-,87-,88+,89-,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BB05 TVYWPBNVRORCJV-PORALSNJSA-M MNXM23364 GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C78H141N3O28 0 1568.9574 InChI=1S/C78H141N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100-76-67(97)66(96)70(57(47-86)105-76)106-77-68(98)73(64(94)55(45-84)103-77)109-75-60(80-50(4)88)71(62(92)54(44-83)102-75)107-78-69(99)72(63(93)56(46-85)104-78)108-74-59(79-49(3)87)65(95)61(91)53(43-82)101-74/h19-20,39,41,51-57,59-78,82-86,89,91-99H,5-18,21-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b20-19-,41-39+/t51-,52+,53?,54?,55?,56?,57?,59?,60?,61+,62+,63-,64-,65+,66+,67?,68?,69?,70+,71+,72-,73-,74-,75-,76+,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AJ08 SXQOXIOFXPHIFV-JITQSDAVSA-N MNXM23365 GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505CC00 MNXM23366 cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside C58H65O31 1258.133 NA seed:cpd29011 MNXM23367 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GlcNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0504BQ00 MNXM23368 10Z,13Z,16Z-nonadecatrienenitrile C19H31N 0 273.4561 InChI=1S/C19H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h3-4,6-7,9-10H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9- CC\C=C/C\C=C/C\C=C/CCCCCCCCC#N lipidmaps:LMFA09000001 LBPYBAZSMDVFNV-PDBXOOCHSA-N MNXM23369 Delphinidin 3-rutinoside-7-(6-p-coumaroylglucoside)-3'-glucoside C48H56O28 0 1080.9414 InChI=1S/C48H56O28/c1-16-31(54)36(59)40(63)45(69-16)68-15-29-35(58)39(62)43(66)48(76-29)73-26-12-21-22(51)10-20(70-46-41(64)38(61)34(57)28(75-46)14-67-30(53)7-4-17-2-5-19(50)6-3-17)11-24(21)71-44(26)18-8-23(52)32(55)25(9-18)72-47-42(65)37(60)33(56)27(13-49)74-47/h2-12,16,27-29,31,33-43,45-49,54,56-66H,13-15H2,1H3,(H3-,50,51,52,53,55)/t16?,27?,28?,29?,31-,33+,34+,35+,36?,37-,38-,39-,40-,41?,42?,43?,45+,46+,47+,48+/m0/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc4c([O-])cc(O[C@@H]5OC(COC(=O)\C=C\c6ccc(O)cc6)[C@@H](O)[C@H](O)C5O)cc4[o+]c3-c3cc(O)c(O)c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)c3)C(O)[C@@H](O)[C@@H]2O)[C@@H](O)C(O)[C@H]1O lipidmaps:LMPK12010340 KFBCGNAHMMZNFV-PTQKZTCMSA-N MNXM23371 Manbeta1-4Glcbeta-Cer(d18:1/22:0) C52H99NO13 0 946.3414 InChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56,58-62H,3-32,34,36-39H2,1-2H3,(H,53,57)/b35-33+/t40-,41+,42?,43?,45+,46-,47+,48?,49?,50+,51+,52-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0501AD04 QYWVASPEUXEHSY-YCNCMRMVSA-N MNXM23372 (2S)-5,7,4'-Trihydroxy-3'-methoxy-6-(1,1-dimethylallyl)flavanone C21H22O6 0 370.3958 InChI=1S/C21H22O6/c1-5-21(2,3)19-14(24)10-17-18(20(19)25)13(23)9-15(27-17)11-6-7-12(22)16(8-11)26-4/h5-8,10,15,22,24-25H,1,9H2,2-4H3/t15-/m0/s1 COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)c(c(O)cc2O1)C(C)(C)C=C lipidmaps:LMPK12140444 JSSMZDOORNIHOT-HNNXBMFYSA-N MNXM23373 3,7-Dihydroxy-5,6-dimethoxy-3',4'-methylenedioxyflavone C18H13O8 -1 357.2916 InChI=1S/C18H14O8/c1-22-17-9(19)6-12-13(18(17)23-2)14(20)15(21)16(26-12)8-3-4-10-11(5-8)25-7-24-10/h3-6,19,21H,7H2,1-2H3/p-1 COc1c([O-])cc2oc(c(O)c(=O)c2c1OC)-c1ccc2OCOc2c1 lipidmaps:LMPK12113022 KNMBMVIRNMTOOU-UHFFFAOYSA-M MNXM23374 Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C74H134N2O32 0 1563.85 InChI=1S/C74H134N2O32/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(84)76-43(44(83)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-97-70-62(95)59(92)65(49(39-81)103-70)104-73-63(96)66(54(87)46(36-78)100-73)106-69-51(75-42(4)82)56(89)64(48(38-80)102-69)105-74-68(108-71-60(93)57(90)52(85)41(3)98-71)67(55(88)47(37-79)101-74)107-72-61(94)58(91)53(86)45(35-77)99-72/h31,33,41,43-49,51-74,77-81,83,85-96H,5-30,32,34-40H2,1-4H3,(H,75,82)(H,76,84)/b33-31+/t41?,43-,44+,45?,46?,47?,48?,49?,51?,52+,53-,54-,55-,56+,57?,58-,59+,60-,61?,62?,63?,64+,65+,66-,67-,68?,69-,70+,71+,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AE02 VQXPYBPJZYTRBZ-IVJFLJCKSA-N MNXM23375 7,2'-Dihydroxy-6-methoxyisoflavone C16H11O5 -1 283.2561 InChI=1S/C16H12O5/c1-20-15-6-10-14(7-13(15)18)21-8-11(16(10)19)9-4-2-3-5-12(9)17/h2-8,17-18H,1H3/p-1 COc1cc2c(cc1[O-])occ(-c1ccccc1O)c2=O lipidmaps:LMPK12050093 NZKZXXZIAHQNLV-UHFFFAOYSA-M MNXM23376 11-Hexadecynal C16H28O 0 236.3929 InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-4,7-15H2,1H3 [H]C(=O)CCCCCCCCCC#CCCCC lipidmaps:LMFA06000227 CJULORNYMKTGAE-UHFFFAOYSA-N MNXM23377 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C110H193N5O52 0 2417.7117 InChI=1S/C110H193N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(129)115-59(60(128)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-148-105-89(144)87(142)96(68(51-123)158-105)162-108-91(146)98(79(134)64(47-119)153-108)165-103-73(113-57(6)126)83(138)94(66(49-121)156-103)161-109-92(147)99(166-104-74(114-58(7)127)84(139)95(67(50-122)157-104)163-110-100(86(141)77(132)62(45-117)154-110)167-106-88(143)85(140)75(130)54(3)150-106)80(135)69(159-109)53-149-101-72(112-56(5)125)82(137)93(65(48-120)155-101)160-107-90(145)97(78(133)63(46-118)152-107)164-102-71(111-55(4)124)81(136)76(131)61(44-116)151-102/h22-23,40,42,54,59-69,71-110,116-123,128,130-147H,8-21,24-39,41,43-53H2,1-7H3,(H,111,124)(H,112,125)(H,113,126)(H,114,127)(H,115,129)/b23-22-,42-40+/t54?,59-,60+,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75+,76-,77-,78-,79-,80-,81+,82+,83+,84+,85?,86-,87+,88-,89?,90?,91?,92?,93+,94+,95+,96+,97-,98-,99-,100?,101+,102-,103-,104-,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EG07 KKILQRXRNKCDIR-MZSMBKLKSA-N MNXM23378 3alpha,4beta,7alpha-Trihydroxy-5beta-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/p-1/t13-,14-,15+,16+,17-,18-,19-,21+,22-,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])[C@@H](O)[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010060 AIHWGPJJINPTRP-GYNBETSRSA-M MNXM23379 5-methyl-tetradecanedioic acid C15H26O4 -2 270.3656 InChI=1S/C15H28O4/c1-13(10-8-12-15(18)19)9-6-4-2-3-5-7-11-14(16)17/h13H,2-12H2,1H3,(H,16,17)(H,18,19)/p-2 CC(CCCCCCCCC([O-])=O)CCCC([O-])=O lipidmaps:LMFA01170020 TVZISBAEBOPHEZ-UHFFFAOYSA-L MNXM23380 Galalpha1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C90H156N4O44 -2 1998.2031 InChI=1S/C90H158N4O44/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(109)94-49(50(105)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-125-83-72(118)70(116)75(58(43-100)129-83)131-86-74(120)81(138-90(88(123)124)37-52(107)62(92-47(4)103)79(137-90)68(114)57(42-99)135-89(87(121)122)36-51(106)61(91-46(3)102)78(136-89)64(110)53(108)38-95)76(59(44-101)130-86)132-82-63(93-48(5)104)77(66(112)55(40-97)126-82)133-85-73(119)80(67(113)56(41-98)128-85)134-84-71(117)69(115)65(111)54(39-96)127-84/h32,34,49-59,61-86,95-101,105-108,110-120H,6-31,33,35-45H2,1-5H3,(H,91,102)(H,92,103)(H,93,104)(H,94,109)(H,121,122)(H,123,124)/p-2/b34-32+/t49-,50+,51?,52?,53+,54?,55?,56?,57+,58?,59?,61+,62+,63?,64+,65-,66-,67-,68+,69-,70+,71?,72?,73?,74?,75+,76-,77+,78?,79?,80-,81+,82-,83+,84+,85-,86-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BH02 FJRPDCDNIGTPAT-VIXXSXIVSA-L MNXM23381 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C116H205N5O56 0 2565.8688 InChI=1S/C116H205N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(136)121-61(62(135)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)54-156-110-93(153)90(150)98(71(53-130)167-110)169-114-95(155)101(82(142)66(48-125)162-114)173-107-74(118-58(6)132)86(146)96(69(51-128)165-107)168-113-94(154)100(81(141)65(47-124)161-113)172-108-75(119-59(7)133)87(147)97(70(52-129)166-108)170-115-104(176-111-91(151)88(148)77(137)55(3)157-111)103(84(144)67(49-126)163-115)175-109-76(120-60(8)134)99(80(140)64(46-123)160-109)171-116-105(177-112-92(152)89(149)78(138)56(4)158-112)102(83(143)68(50-127)164-116)174-106-73(117-57(5)131)85(145)79(139)63(45-122)159-106/h41,43,55-56,61-71,73-116,122-130,135,137-155H,9-40,42,44-54H2,1-8H3,(H,117,131)(H,118,132)(H,119,133)(H,120,134)(H,121,136)/b43-41+/t55?,56?,61-,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77+,78+,79-,80-,81-,82-,83-,84-,85+,86+,87+,88?,89?,90+,91-,92-,93?,94?,95?,96+,97+,98+,99+,100-,101-,102-,103-,104?,105?,106+,107-,108-,109+,110+,111+,112+,113-,114-,115-,116-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9NC(C)=O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AY05 VLJHIKRTEZHHMO-UWMJCNRDSA-N MNXM23382 3,8-dimethoxy-5,7-dihydroxy-3',4'-methylenedioxyflavone C18H13O8 -1 357.2916 InChI=1S/C18H14O8/c1-22-16-10(20)6-9(19)13-14(21)18(23-2)15(26-17(13)16)8-3-4-11-12(5-8)25-7-24-11/h3-6,19-20H,7H2,1-2H3/p-1 COc1c([O-])cc(O)c2c1oc(-c1ccc3OCOc3c1)c(OC)c2=O lipidmaps:LMPK12113266 WGJDKSZLQCVWMG-UHFFFAOYSA-M MNXM23383 Galalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C74H134N2O32 0 1563.85 InChI=1S/C74H134N2O32/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(84)76-43(44(83)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-97-70-62(95)59(92)64(49(39-81)103-70)104-73-63(96)66(55(88)47(37-79)101-73)106-69-51(75-42(4)82)65(54(87)46(36-78)99-69)105-74-68(108-71-60(93)57(90)52(85)41(3)98-71)67(56(89)48(38-80)102-74)107-72-61(94)58(91)53(86)45(35-77)100-72/h31,33,41,43-49,51-74,77-81,83,85-96H,5-30,32,34-40H2,1-4H3,(H,75,82)(H,76,84)/b33-31+/t41?,43-,44+,45?,46?,47?,48?,49?,51?,52+,53-,54+,55-,56-,57?,58-,59+,60-,61?,62?,63?,64+,65+,66-,67-,68?,69-,70+,71+,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AE02 YJEAOUVTSAJPBO-GECCJVMASA-N MNXM23384 3alpha,12alpha-Dihydroxy-5beta-chol-14-en-24-oic Acid C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h8,14-18,20-21,25-26H,4-7,9-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,20+,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC=C2[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010347 GOFALKRKFDZKRN-AIFAXGCRSA-M MNXM23386 12S-hydroxy-16-heptadecynoic acid C17H29O3 -1 281.4109 InChI=1S/C17H30O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h1,16,18H,3-15H2,(H,19,20)/p-1/t16-/m1/s1 O[C@@H](CCCCCCCCCCC([O-])=O)CCCC#C lipidmaps:LMFA01050146 HBFCVDJQUPEEIC-MRXNPFEDSA-M MNXM23388 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C86H155N3O37 0 1823.1488 InChI=1S/C86H155N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(99)89-50(51(98)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-113-82-71(110)68(107)75(56(44-94)120-82)122-86-72(111)78(63(102)53(41-91)117-86)125-80-59(87-48(4)96)65(104)74(55(43-93)118-80)121-85-73(112)79(64(103)54(42-92)116-85)126-81-60(88-49(5)97)77(124-84-70(109)67(106)62(101)52(40-90)115-84)76(57(45-95)119-81)123-83-69(108)66(105)61(100)47(3)114-83/h36,38,47,50-57,59-86,90-95,98,100-112H,6-35,37,39-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,99)/b38-36+/t47?,50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61+,62-,63-,64-,65+,66?,67-,68+,69-,70?,71?,72?,73?,74+,75+,76+,77+,78-,79-,80-,81-,82+,83+,84-,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CI04 QNQSYPFLTIGWEV-DRNQEWJZSA-N MNXM23389 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C97H170N5O46 -1 2142.3941 InChI=1S/C97H171N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-64(117)102-53(54(114)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-133-92-78(127)77(126)83(62(46-109)140-92)143-94-80(129)87(146-93-79(128)86(72(121)59(43-106)137-93)145-91-68(101-52(6)113)84(71(120)58(42-105)136-91)144-90-66(99-50(4)111)75(124)70(119)57(41-104)135-90)74(123)63(141-94)48-134-89-67(100-51(5)112)76(125)82(61(45-108)139-89)142-95-81(130)88(73(122)60(44-107)138-95)148-97(96(131)132)39-55(115)65(98-49(3)110)85(147-97)69(118)56(116)40-103/h35,37,53-63,65-95,103-109,114-116,118-130H,7-34,36,38-48H2,1-6H3,(H,98,110)(H,99,111)(H,100,112)(H,101,113)(H,102,117)(H,131,132)/p-1/b37-35+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,62?,63?,65+,66?,67?,68?,69+,70-,71-,72-,73-,74-,75+,76+,77+,78?,79?,80?,81?,82+,83+,84+,85?,86-,87-,88-,89+,90+,91-,92+,93+,94-,95-,97-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GP03 BFBWAMDYEXVGMB-PKHFMCHNSA-M MNXM23390 3alpha,7alpha,19-Trihydroxy-5beta-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-14(3-6-21(28)29)17-4-5-18-22-19(8-9-23(17,18)2)24(13-25)10-7-16(26)11-15(24)12-20(22)27/h14-20,22,25-27H,3-13H2,1-2H3,(H,28,29)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(CO)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010256 QLFFNECDRSZZAG-YLWBBORCSA-M MNXM23391 Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C88H159NO43 0 1919.185 InChI=1S/C88H159NO43/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-56(99)89-46(47(98)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)45-117-81-67(110)64(107)74(54(43-96)124-81)126-83-68(111)65(108)75(55(44-97)125-83)127-84-69(112)77(59(102)49(38-91)119-84)129-86-71(114)79(61(104)51(40-93)121-86)131-88-73(116)80(62(105)53(42-95)123-88)132-87-72(115)78(60(103)52(41-94)122-87)130-85-70(113)76(58(101)50(39-92)120-85)128-82-66(109)63(106)57(100)48(37-90)118-82/h33,35,46-55,57-88,90-98,100-116H,3-32,34,36-45H2,1-2H3,(H,89,99)/b35-33+/t46-,47+,48?,49?,50?,51?,52?,53?,54?,55?,57-,58-,59-,60-,61-,62-,63-,64+,65+,66?,67?,68?,69?,70?,71?,72?,73?,74+,75-,76-,77-,78-,79-,80-,81+,82+,83-,84-,85+,86+,87+,88+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@H]8OC(CO)[C@H](O)[C@H](O)C8O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AY04 OIHINVLFGKCQNJ-NPYFWLOGSA-N MNXM23392 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(9-OAc-NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C105H180N5O48 -3 2280.559 InChI=1S/C105H183N5O48/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(128)110-62(63(122)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-145-97-85(135)84(134)88(72(53-115)148-97)150-99-87(137)95(158-105(102(142)143)48-66(125)77(108-59(5)119)93(156-105)83(133)71(52-114)153-103(100(138)139)46-64(123)76(107-58(4)118)92(154-103)80(130)68(127)56-144-61(7)121)89(73(54-116)149-99)151-96-78(109-60(6)120)90(81(131)69(50-112)146-96)152-98-86(136)94(82(132)70(51-113)147-98)157-104(101(140)141)47-65(124)75(106-57(3)117)91(155-104)79(129)67(126)49-111/h42,44,62-73,75-99,111-116,122-127,129-137H,8-41,43,45-56H2,1-7H3,(H,106,117)(H,107,118)(H,108,119)(H,109,120)(H,110,128)(H,138,139)(H,140,141)(H,142,143)/p-3/b44-42+/t62-,63+,64?,65?,66?,67+,68+,69?,70?,71+,72?,73?,75+,76+,77+,78?,79+,80+,81-,82-,83+,84+,85?,86?,87?,88+,89-,90+,91?,92?,93?,94-,95+,96-,97+,98-,99-,103+,104-,105-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)COC(C)=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BL06 CWYCTKLGCYKJFA-XDTMUAJNSA-K MNXM23393 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C75H134N3O31 -1 1573.8685 InChI=1S/C75H135N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(89)78-46(47(86)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-100-71-62(95)60(93)66(52(41-82)103-71)106-72-63(96)61(94)65(53(42-83)104-72)105-70-56(77-45(4)85)67(58(91)50(39-80)101-70)107-73-64(97)69(59(92)51(40-81)102-73)109-75(74(98)99)37-48(87)55(76-44(3)84)68(108-75)57(90)49(88)38-79/h33,35,46-53,55-73,79-83,86-88,90-97H,5-32,34,36-43H2,1-4H3,(H,76,84)(H,77,85)(H,78,89)(H,98,99)/p-1/b35-33+/t46-,47+,48?,49+,50?,51?,52?,53?,55+,56?,57+,58-,59-,60+,61+,62?,63?,64?,65-,66+,67+,68?,69-,70-,71+,72-,73-,75-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AY03 BMEBAGNTZWBYGW-XAEBONBYSA-M MNXM23394 Galalpha1-4GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C74H134N2O28 0 1499.8524 InChI=1S/C74H134N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-63(92)60(89)67(52(43-80)99-71)102-73-64(93)61(90)68(53(44-81)100-73)103-74-65(94)69(57(86)50(41-78)97-74)104-70-55(75-46(3)82)58(87)66(51(42-79)98-70)101-72-62(91)59(88)56(85)49(40-77)96-72/h18-19,36,38,47-53,55-74,77-81,83,85-94H,4-17,20-35,37,39-45H2,1-3H3,(H,75,82)(H,76,84)/b19-18-,38-36+/t47-,48+,49?,50?,51?,52?,53?,55?,56-,57-,58+,59-,60+,61+,62?,63?,64?,65?,66-,67+,68-,69-,70-,71+,72-,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BA07 MCFDZMBOGXKRCA-QTFZJCCDSA-N MNXM23395 Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C76H140N2O28 0 1529.9214 InChI=1S/C76H140N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-73-65(94)62(91)68(54(45-82)101-73)103-75-66(95)63(92)69(55(46-83)102-75)104-76-67(96)71(60(89)53(44-81)100-76)106-72-57(77-48(3)84)70(59(88)52(43-80)98-72)105-74-64(93)61(90)58(87)51(42-79)99-74/h38,40,49-55,57-76,79-83,85,87-96H,4-37,39,41-47H2,1-3H3,(H,77,84)(H,78,86)/b40-38+/t49-,50+,51?,52?,53?,54?,55?,57?,58-,59-,60-,61-,62+,63+,64?,65?,66?,67?,68+,69-,70+,71-,72-,73+,74-,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AE06 MHMCNWHUNZOXPC-RHFMXSEYSA-N MNXM23396 3'-(2-Hydroxy-3-methylbut-3-enyl)-4,2',4'-trihydroxychalcone C20H19O5 -1 339.3624 InChI=1S/C20H20O5/c1-12(2)19(24)11-16-18(23)10-8-15(20(16)25)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,19,21,23-25H,1,11H2,2H3/p-1/b9-5+ CC(=C)C(O)Cc1c(O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1[O-] lipidmaps:LMPK12120062 INVPDHNCDPICSJ-WEVVVXLNSA-M MNXM23397 7,8,2'-Trimethoxy-4',5'-methylenedioxyisoflavone C19H16O7 0 356.3261 InChI=1S/C19H16O7/c1-21-13-5-4-10-17(20)12(8-24-18(10)19(13)23-3)11-6-15-16(26-9-25-15)7-14(11)22-2/h4-8H,9H2,1-3H3 COc1ccc2c(occ(-c3cc4OCOc4cc3OC)c2=O)c1OC lipidmaps:LMPK12050147 XSXRMXFZPXUKJE-UHFFFAOYSA-N MNXM23398 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C79H139N4O36 -1 1720.9547 InChI=1S/C79H140N4O36/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(93)45(83-54(96)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-108-75-64(103)62(101)68(51(38-87)111-75)115-76-65(104)63(102)67(52(39-88)112-76)114-74-57(82-44(5)92)70(60(99)50(37-86)110-74)117-77-66(105)72(69(53(40-89)113-77)116-73-56(81-43(4)91)61(100)59(98)49(36-85)109-73)119-79(78(106)107)34-47(94)55(80-42(3)90)71(118-79)58(97)48(95)35-84/h30,32,45-53,55-77,84-89,93-95,97-105H,6-29,31,33-41H2,1-5H3,(H,80,90)(H,81,91)(H,82,92)(H,83,96)(H,106,107)/p-1/b32-30+/t45-,46+,47?,48+,49?,50?,51?,52?,53?,55+,56?,57?,58+,59-,60-,61+,62+,63+,64?,65?,66?,67-,68+,69-,70+,71?,72+,73-,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AZ01 QUPNGXGJRQDNBX-JXHNRKGDSA-M MNXM23399 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C112H197N5O56 0 2509.7625 InChI=1S/C112H197N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-68(131)117-57(58(130)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)49-152-106-90(149)87(146)93(66(48-125)163-106)165-109-91(150)97(80(139)64(46-123)160-109)169-104-71(115-55(7)128)95(78(137)62(44-121)158-104)166-110-92(151)98(82(141)67(164-110)50-153-102-70(114-54(6)127)94(77(136)61(43-120)156-102)167-111-100(86(145)76(135)60(42-119)161-111)172-107-88(147)84(143)73(132)51(3)154-107)170-105-72(116-56(8)129)96(79(138)63(45-122)159-105)168-112-101(173-108-89(148)85(144)74(133)52(4)155-108)99(81(140)65(47-124)162-112)171-103-69(113-53(5)126)83(142)75(134)59(41-118)157-103/h37,39,51-52,57-67,69-112,118-125,130,132-151H,9-36,38,40-50H2,1-8H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b39-37+/t51?,52?,57-,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73+,74+,75-,76-,77+,78+,79+,80-,81-,82-,83+,84?,85?,86-,87+,88-,89-,90?,91?,92?,93+,94+,95+,96+,97-,98-,99-,100?,101?,102+,103+,104-,105-,106+,107+,108+,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BM03 PSUVLGXWHWLLHK-GVCNJLJPSA-N MNXM23401 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C129H223N6O65 -1 2898.1527 InChI=1S/C129H224N6O65/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-80(155)135-66(67(152)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)59-177-121-99(169)97(167)108(78(57-145)188-121)192-125-101(171)113(89(159)71(50-138)181-125)196-118-83(132-63(6)149)93(163)105(75(54-142)185-118)189-123-100(170)112(88(158)70(49-137)179-123)195-117-82(131-62(5)148)94(164)106(76(55-143)184-117)190-124-102(172)115(91(161)72(51-139)180-124)198-120-85(134-65(8)151)111(194-122-98(168)96(166)86(156)60(3)178-122)109(79(58-146)187-120)193-126-103(173)114(90(160)73(52-140)182-126)197-119-84(133-64(7)150)95(165)107(77(56-144)186-119)191-127-104(174)116(92(162)74(53-141)183-127)200-129(128(175)176)47-68(153)81(130-61(4)147)110(199-129)87(157)69(154)48-136/h23-24,43,45,60,66-79,81-127,136-146,152-154,156-174H,9-22,25-42,44,46-59H2,1-8H3,(H,130,147)(H,131,148)(H,132,149)(H,133,150)(H,134,151)(H,135,155)(H,175,176)/p-1/b24-23-,45-43+/t60?,66-,67+,68?,69+,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,81+,82?,83?,84?,85?,86+,87+,88-,89-,90-,91-,92-,93+,94+,95+,96?,97+,98-,99?,100?,101?,102?,103?,104?,105+,106+,107+,108+,109+,110?,111+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123-,124-,125-,126-,127-,129-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@@H](O[C@@H]%10OC(CO)[C@H](O)[C@H](O[C@@]%11(CC(O)[C@@H](NC(C)=O)C(O%11)[C@H](O)[C@H](O)CO)C([O-])=O)C%10O)[C@H](O)C9NC(C)=O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FL08 ZYZKWWHDHBLRHZ-MGYZZUHYSA-M MNXM23402 17-oxo-20Z-hexacosenoic acid C26H47O3 -1 407.6501 InChI=1S/C26H48O3/c1-2-3-4-5-13-16-19-22-25(27)23-20-17-14-11-9-7-6-8-10-12-15-18-21-24-26(28)29/h13,16H,2-12,14-15,17-24H2,1H3,(H,28,29)/p-1/b16-13- CCCCC\C=C/CCC(=O)CCCCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01060149 KBDNHCBOCXMQNL-SSZFMOIBSA-M MNXM23403 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3(Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C102H180N4O47 0 2214.5192 InChI=1S/C102H180N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(118)106-56(57(117)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-136-97-84(133)81(130)87(64(49-113)145-97)147-100-85(134)91(76(125)63(48-112)143-100)151-95-68(104-54(5)115)89(74(123)61(46-110)140-95)149-101-86(135)92(77(126)65(146-101)51-137-94-67(103-53(4)114)88(73(122)60(45-109)139-94)148-99-83(132)79(128)71(120)58(43-107)142-99)152-96-69(105-55(6)116)90(75(124)62(47-111)141-96)150-102-93(80(129)72(121)59(44-108)144-102)153-98-82(131)78(127)70(119)52(3)138-98/h21-22,39,41,52,56-65,67-102,107-113,117,119-135H,7-20,23-38,40,42-51H2,1-6H3,(H,103,114)(H,104,115)(H,105,116)(H,106,118)/b22-21-,41-39+/t52?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70+,71-,72-,73+,74+,75+,76-,77-,78?,79-,80-,81+,82-,83?,84?,85?,86?,87+,88+,89+,90+,91-,92-,93?,94+,95-,96-,97+,98+,99-,100-,101-,102-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AY07 HOOMUBLRPIDKOJ-GQJRELQGSA-N MNXM23404 5alpha,8alpha-epidioxy-24-methyl-27-nor-cholest-6,22Z-dien-3beta-ol C27H42O3 0 414.6206 InChI=1S/C27H42O3/c1-6-18(2)7-8-19(3)21-9-10-22-24(21,4)13-12-23-25(5)14-11-20(28)17-26(25)15-16-27(22,23)30-29-26/h7-8,15-16,18-23,28H,6,9-14,17H2,1-5H3/b8-7-/t18?,19-,20+,21-,22-,23-,24-,25-,26-,27+/m1/s1 [H][C@@](C)(\C=C/C(C)CC)[C@@]1([H])CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3 lipidmaps:LMST01031110 RMCNEIUNJZPGIG-HUTBDJSTSA-N MNXM23405 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C88H157N3O41 0 1913.1837 InChI=1S/C88H157N3O41/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-56(101)91-48(49(100)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-117-83-71(114)67(110)74(53(40-95)125-83)126-87-72(115)79(62(105)51(38-93)121-87)131-81-57(89-46(5)98)77(129-85-69(112)65(108)60(103)45(4)119-85)76(55(42-97)124-81)128-88-73(116)80(63(106)52(39-94)122-88)132-82-58(90-47(6)99)78(130-86-70(113)66(109)61(104)50(37-92)120-86)75(54(41-96)123-82)127-84-68(111)64(107)59(102)44(3)118-84/h33,35,44-45,48-55,57-88,92-97,100,102-116H,7-32,34,36-43H2,1-6H3,(H,89,98)(H,90,99)(H,91,101)/b35-33+/t44?,45?,48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59+,60+,61-,62-,63-,64?,65?,66-,67+,68-,69-,70?,71?,72?,73?,74+,75+,76+,77+,78+,79-,80-,81-,82-,83+,84+,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CJ02 RXJMANIHYPQAAS-GQNYGLIASA-N MNXM23406 16-methyl-9Z,12Z-heptadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h3,5,9,11,17H,4,6-8,10,12-16H2,1-2H3,(H,19,20)/p-1/b5-3-,11-9- CC(C)CC\C=C/C\C=C/CCCCCCCC([O-])=O lipidmaps:LMFA01020208 KKJAXBPWKAUMLB-IVCPHRBRSA-M MNXM23407 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-6(Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505EI00 MNXM23408 3S-hydroxy-pentadecanoic acid C15H29O3 -1 257.3895 InChI=1S/C15H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h14,16H,2-13H2,1H3,(H,17,18)/p-1/t14-/m0/s1 CCCCCCCCCCCC[C@H](O)CC([O-])=O lipidmaps:LMFA01050320 ATMSEJBABXCWDW-AWEZNQCLSA-M MNXM23409 6,8-Dimethoxy-2,3-trans-2-(4-hydroxy-2,3-dimethoxyphenyl)-9-(5-hydroxy-2-methoxyphenyl)-3-hydroxymethyl-2,3-dihydro-7H-1,4-dioxono[2,3-h]chromene-7-one C29H28O12 0 568.5254 InChI=1S/C29H28O12/c1-34-17-9-6-13(31)10-15(17)25-29(38-5)22(33)21-18(35-2)11-19-27(28(21)41-25)40-23(20(12-30)39-19)14-7-8-16(32)26(37-4)24(14)36-3/h6-11,20,23,30-32H,12H2,1-5H3/t20-,23-/m0/s1 COc1ccc(O)cc1-c1oc2c3O[C@H]([C@H](CO)Oc3cc(OC)c2c(=O)c1OC)c1ccc(O)c(OC)c1OC lipidmaps:LMPK12113066 DVLWVYIZRZIYQB-REWPJTCUSA-N MNXM23410 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601GH00 MNXM23411 GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C87H155N4O37 -1 1849.1667 InChI=1S/C87H156N4O37/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-61(104)90-52(53(101)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)49-117-83-72(112)70(110)76(58(45-95)120-83)124-84-73(113)71(111)75(59(46-96)121-84)123-82-65(89-51(4)100)78(68(108)57(44-94)119-82)126-85-74(114)80(77(60(47-97)122-85)125-81-64(88-50(3)99)69(109)67(107)56(43-93)118-81)128-87(86(115)116)41-54(102)63(91-62(105)48-98)79(127-87)66(106)55(103)42-92/h37,39,52-60,63-85,92-98,101-103,106-114H,5-36,38,40-49H2,1-4H3,(H,88,99)(H,89,100)(H,90,104)(H,91,105)(H,115,116)/p-1/b39-37+/t52-,53+,54?,55+,56?,57?,58?,59?,60?,63+,64?,65?,66+,67-,68-,69+,70+,71+,72?,73?,74?,75-,76+,77-,78+,79?,80+,81-,82-,83+,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BZ05 KNYXKNJZUYPVJP-ZSCWEXTDSA-M MNXM23412 5,7,2',5'-Tetrahydroxy-3,4'-dimethoxyflavone 5'-acetate C19H15O9 -1 387.3175 InChI=1S/C19H16O9/c1-8(20)27-14-6-10(11(22)7-13(14)25-2)18-19(26-3)17(24)16-12(23)4-9(21)5-15(16)28-18/h4-7,21-23H,1-3H3/p-1 COc1cc(O)c(cc1OC(C)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OC lipidmaps:LMPK12112533 IPBWNGKZMSLFJO-UHFFFAOYSA-M MNXM23413 GalNAcbeta1-3Galalpha1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C76H140N2O28 0 1529.9214 InChI=1S/C76H140N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-73-64(93)63(92)68(55(46-83)102-73)103-74-66(95)70(60(89)53(44-81)99-74)105-76-67(96)71(61(90)54(45-82)101-76)106-75-65(94)69(59(88)52(43-80)100-75)104-72-57(77-48(3)84)62(91)58(87)51(42-79)98-72/h38,40,49-55,57-76,79-83,85,87-96H,4-37,39,41-47H2,1-3H3,(H,77,84)(H,78,86)/b40-38+/t49-,50+,51?,52?,53?,54?,55?,57?,58-,59-,60-,61-,62+,63+,64?,65?,66?,67?,68+,69-,70-,71-,72-,73+,74-,75+,76+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DN06 MXVIKLFLUSQQQN-QBXPHRPCSA-N MNXM23414 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-6(Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C104H183N5O52 0 2335.5681 InChI=1S/C104H183N5O52/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-64(123)109-53(54(122)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)46-142-99-84(139)81(136)90(62(45-117)152-99)156-102-85(140)91(72(127)57(40-112)147-102)158-97-68(108-52(7)121)78(133)88(61(44-116)151-97)155-103-86(141)92(159-98-67(107-51(6)120)77(132)87(60(43-115)150-98)154-101-83(138)80(135)71(126)56(39-111)146-101)74(129)63(153-103)47-143-95-66(106-50(5)119)76(131)89(59(42-114)149-95)157-104-94(161-100-82(137)79(134)69(124)48(3)144-100)93(73(128)58(41-113)148-104)160-96-65(105-49(4)118)75(130)70(125)55(38-110)145-96/h34,36,48,53-63,65-104,110-117,122,124-141H,8-33,35,37-47H2,1-7H3,(H,105,118)(H,106,119)(H,107,120)(H,108,121)(H,109,123)/b36-34+/t48?,53-,54+,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68?,69+,70-,71-,72-,73-,74-,75+,76+,77+,78+,79?,80-,81+,82-,83?,84?,85?,86?,87+,88+,89+,90+,91-,92-,93-,94?,95+,96-,97-,98-,99+,100+,101-,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EI02 ZCKRIPHDZCCOLX-JHLVESTISA-N MNXM23415 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C88H154N4O39 -2 1892.1689 InChI=1S/C88H156N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(106)92-52(53(101)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-120-82-72(113)70(111)76(59(45-96)123-82)127-83-73(114)71(112)75(60(46-97)124-83)126-81-65(91-51(5)100)77(69(110)61(125-81)48-121-87(85(116)117)40-54(102)63(89-49(3)98)78(129-87)66(107)56(104)42-93)128-84-74(115)80(68(109)58(44-95)122-84)131-88(86(118)119)41-55(103)64(90-50(4)99)79(130-88)67(108)57(105)43-94/h36,38,52-61,63-84,93-97,101-105,107-115H,6-35,37,39-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,100)(H,92,106)(H,116,117)(H,118,119)/p-2/b38-36+/t52-,53+,54?,55?,56+,57+,58?,59?,60?,61?,63+,64+,65?,66+,67+,68-,69-,70+,71+,72?,73?,74?,75-,76+,77+,78?,79?,80-,81-,82+,83-,84-,87+,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BA04 XTIZPYUYEXTNAV-IXWHAPGSSA-L MNXM23416 7,3',4'-Trihydroxy-5-methoxy-6-C-methylflavanone 7-O-glucoside C23H26O11 0 478.4459 InChI=1S/C23H26O11/c1-9-14(33-23-21(30)20(29)19(28)17(8-24)34-23)7-16-18(22(9)31-2)13(27)6-15(32-16)10-3-4-11(25)12(26)5-10/h3-5,7,15,17,19-21,23-26,28-30H,6,8H2,1-2H3 COc1c(C)c(OC2OC(CO)C(O)C(O)C2O)cc2OC(CC(=O)c12)c1ccc(O)c(O)c1 lipidmaps:LMPK12140558 DYRNKQIDEAXXHP-UHFFFAOYSA-N MNXM23417 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C82H150N2O32 0 1676.0626 InChI=1S/C82H150N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(92)84-51(52(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-105-78-69(102)66(99)72(56(46-88)111-78)112-81-71(104)76(63(96)55(45-87)108-81)116-82-70(103)75(62(95)54(44-86)109-82)115-77-59(83-50(4)90)74(114-79-67(100)64(97)60(93)49(3)106-79)73(57(47-89)110-77)113-80-68(101)65(98)61(94)53(43-85)107-80/h39,41,49,51-57,59-82,85-89,91,93-104H,5-38,40,42-48H2,1-4H3,(H,83,90)(H,84,92)/b41-39+/t49?,51-,52+,53?,54?,55?,56?,57?,59?,60+,61-,62-,63-,64?,65-,66+,67-,68?,69?,70?,71?,72+,73+,74+,75-,76-,77-,78+,79+,80-,81-,82+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DF06 KSWIBZBSJGSOES-DNXJWMAISA-N MNXM23418 GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C76H132N4O34 -2 1645.8688 InChI=1S/C76H134N4O34/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(89)45(80-54(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-105-71-63(99)62(98)65(52(39-84)107-71)109-72-64(100)69(66(53(40-85)108-72)110-70-57(79-44(5)88)61(97)59(95)50(37-82)106-70)114-76(74(103)104)35-48(91)56(78-43(4)87)68(113-76)60(96)51(38-83)111-75(73(101)102)34-47(90)55(77-42(3)86)67(112-75)58(94)49(92)36-81/h30,32,45-53,55-72,81-85,89-92,94-100H,6-29,31,33-41H2,1-5H3,(H,77,86)(H,78,87)(H,79,88)(H,80,93)(H,101,102)(H,103,104)/p-2/b32-30+/t45-,46+,47?,48?,49+,50?,51+,52?,53?,55+,56+,57?,58+,59-,60+,61+,62+,63?,64?,65+,66-,67?,68?,69+,70-,71+,72-,75+,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AN01 PVPNRXLHVQWWDR-ZZSDBORUSA-L MNXM23419 Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C56H105NO18 0 1080.4288 InChI=1S/C56H105NO18/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(62)57-39(40(61)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)38-70-54-50(68)47(65)52(42(36-59)72-54)75-56-51(69)48(66)53(43(37-60)73-56)74-55-49(67)46(64)45(63)41(35-58)71-55/h31,33,39-43,45-56,58-61,63-69H,3-30,32,34-38H2,1-2H3,(H,57,62)/b33-31+/t39-,40+,41?,42?,43?,45-,46-,47+,48+,49?,50?,51?,52+,53-,54+,55-,56-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AA03 LQRNTTGLRTZWKM-UKNLTLPLSA-N MNXM23420 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C76H139N3O28 0 1542.9202 InChI=1S/C76H139N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(88)79-49(50(87)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-98-74-65(95)63(93)68(54(44-83)102-74)104-75-66(96)64(94)69(55(45-84)103-75)105-76-67(97)71(61(91)53(43-82)101-76)107-73-58(78-48(4)86)70(60(90)52(42-81)100-73)106-72-57(77-47(3)85)62(92)59(89)51(41-80)99-72/h37,39,49-55,57-76,80-84,87,89-97H,5-36,38,40-46H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b39-37+/t49-,50+,51?,52?,53?,54?,55?,57?,58?,59-,60-,61-,62+,63+,64+,65?,66?,67?,68+,69-,70+,71-,72+,73-,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AC05 QDCGYRUSVJCLNF-BBIOMUQTSA-N MNXM23421 2-bromo-dodecanoic acid C12H22BrO2 -1 278.206 InChI=1S/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3,(H,14,15)/p-1 CCCCCCCCCCC(Br)C([O-])=O lipidmaps:LMFA01090009 HXKXBCBZXXQPPD-UHFFFAOYSA-M MNXM23422 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0504AT00 MNXM23423 Galbeta1-4GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C76H140N2O28 0 1529.9214 InChI=1S/C76H140N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-73-65(94)63(92)69(55(46-83)102-73)104-75-67(96)71(60(89)53(44-81)99-75)106-76-66(95)70(59(88)52(43-80)100-76)105-72-57(77-48(3)84)61(90)68(54(45-82)101-72)103-74-64(93)62(91)58(87)51(42-79)98-74/h38,40,49-55,57-76,79-83,85,87-96H,4-37,39,41-47H2,1-3H3,(H,77,84)(H,78,86)/b40-38+/t49-,50+,51?,52?,53?,54?,55?,57?,58-,59-,60-,61+,62-,63+,64?,65?,66?,67?,68+,69+,70-,71-,72-,73+,74-,75-,76+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DD06 ZODPMKYZXDOXIM-XAYVXQBPSA-N MNXM23424 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C76H137N3O28 0 1540.9043 InChI=1S/C76H137N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(88)79-49(50(87)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-98-74-65(95)63(93)68(54(44-83)102-74)104-75-66(96)64(94)69(55(45-84)103-75)105-76-67(97)71(61(91)53(43-82)101-76)107-73-58(78-48(4)86)70(60(90)52(42-81)100-73)106-72-57(77-47(3)85)62(92)59(89)51(41-80)99-72/h19-20,37,39,49-55,57-76,80-84,87,89-97H,5-18,21-36,38,40-46H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b20-19-,39-37+/t49-,50+,51?,52?,53?,54?,55?,57?,58?,59-,60-,61-,62+,63+,64+,65?,66?,67?,68+,69-,70+,71-,72+,73-,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AC07 DCEKGUUUKYQJAM-WRNPCBOVSA-N MNXM23425 5-Hydroxy-7,8,4'-trimethoxyflavanone C18H18O6 0 330.3319 InChI=1S/C18H18O6/c1-21-11-6-4-10(5-7-11)14-8-12(19)16-13(20)9-15(22-2)17(23-3)18(16)24-14/h4-7,9,14,20H,8H2,1-3H3 COc1ccc(cc1)C1CC(=O)c2c(O)cc(OC)c(OC)c2O1 lipidmaps:LMPK12140669 PRVKZYAHKGMLPS-UHFFFAOYSA-N MNXM23426 Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C96H166N4O48 -2 2144.3443 InChI=1S/C96H168N4O48/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(115)100-51(52(111)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-133-88-77(127)74(124)79(60(44-106)138-88)140-91-78(128)85(148-96(94(131)132)38-54(113)64(98-49(5)109)83(147-96)71(121)59(43-105)145-95(93(129)130)37-53(112)63(97-48(4)108)82(146-95)67(117)55(114)39-101)80(61(45-107)139-91)141-87-65(99-50(6)110)81(69(119)57(41-103)135-87)142-92-86(144-89-75(125)72(122)66(116)47(3)134-89)84(70(120)58(42-104)137-92)143-90-76(126)73(123)68(118)56(40-102)136-90/h33,35,47,51-61,63-92,101-107,111-114,116-128H,7-32,34,36-46H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,115)(H,129,130)(H,131,132)/p-2/b35-33+/t47?,51-,52+,53?,54?,55+,56?,57?,58?,59+,60?,61?,63+,64+,65?,66+,67+,68-,69-,70-,71+,72?,73-,74+,75-,76?,77?,78?,79+,80-,81+,82?,83?,84-,85+,86?,87-,88+,89+,90+,91-,92-,95+,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CM02 DNAFDPGJZARPDW-YOWBCVTPSA-L MNXM23427 4,8-octadecadiynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-9,12-13,16-17H2,1H3,(H,19,20)/p-1 CCCCCCCCCC#CCCC#CCCC([O-])=O lipidmaps:LMFA01030520 YZDIRPUOQIVUSQ-UHFFFAOYSA-M MNXM23428 NeuAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C95H169N4O41 -1 2023.3611 InChI=1S/C95H170N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(113)99-56(57(110)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-127-90-77(121)76(120)82(64(50-105)132-90)135-93-80(124)87(83(65(51-106)133-93)136-88-68(97-54(4)108)74(118)71(115)60(46-101)128-88)138-91-78(122)85(72(116)61(47-102)129-91)137-89-69(98-55(5)109)75(119)81(63(49-104)131-89)134-92-79(123)86(73(117)62(48-103)130-92)140-95(94(125)126)44-58(111)67(96-53(3)107)84(139-95)70(114)59(112)45-100/h40,42,56-65,67-93,100-106,110-112,114-124H,6-39,41,43-52H2,1-5H3,(H,96,107)(H,97,108)(H,98,109)(H,99,113)(H,125,126)/p-1/b42-40+/t56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,67+,68?,69?,70+,71-,72-,73-,74+,75+,76+,77?,78?,79?,80?,81+,82+,83-,84?,85-,86-,87+,88-,89-,90+,91+,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GV06 TWZUJJVNYIMZQL-WTPRGBJDSA-M MNXM23429 5,8-Dihydroxy-3,6,7-trimethoxyflavone C18H16O7 0 344.3154 InChI=1S/C18H16O7/c1-22-16-11(19)10-12(20)17(23-2)18(24-3)13(21)15(10)25-14(16)9-7-5-4-6-8-9/h4-8,20-21H,1-3H3 COc1c(O)c2oc(-c3ccccc3)c(OC)c(=O)c2c(O)c1OC lipidmaps:LMPK12113293 UJPCZWVHMQYZNR-UHFFFAOYSA-N MNXM23430 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C94H164N4O44 -2 2054.3095 InChI=1S/C94H166N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(113)98-53(54(108)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-129-87-75(121)73(119)79(61(46-103)133-87)136-88-76(122)74(120)80(62(47-104)134-88)137-89-77(123)84(70(116)59(44-101)131-89)139-86-67(97-52(5)107)81(72(118)63(135-86)49-130-93(91(125)126)40-55(109)65(95-50(3)105)82(140-93)68(114)57(111)42-99)138-90-78(124)85(71(117)60(45-102)132-90)142-94(92(127)128)41-56(110)66(96-51(4)106)83(141-94)69(115)58(112)43-100/h36,38,53-63,65-90,99-104,108-112,114-124H,6-35,37,39-49H2,1-5H3,(H,95,105)(H,96,106)(H,97,107)(H,98,113)(H,125,126)(H,127,128)/p-2/b38-36+/t53-,54+,55?,56?,57+,58+,59?,60?,61?,62?,63?,65+,66+,67?,68+,69+,70-,71-,72-,73+,74+,75?,76?,77?,78?,79+,80-,81+,82?,83?,84-,85-,86-,87+,88-,89-,90-,93+,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AC04 CPAAFCPKBAFSSP-WYIGSELFSA-L MNXM23431 10Z,12Z-Hexadecadienal C16H28O 0 236.3929 InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,16H,2-3,8-15H2,1H3/b5-4-,7-6- [H]C(=O)CCCCCCCC\C=C/C=C\CCC lipidmaps:LMFA06000222 OSFASEAZCNYZBW-RZSVFLSASA-N MNXM23432 4-Methyl-3Z,5-hexadienoic acid C7H9O2 -1 125.1457 InChI=1S/C7H10O2/c1-3-6(2)4-5-7(8)9/h3-4H,1,5H2,2H3,(H,8,9)/p-1/b6-4- C\C(C=C)=C\CC([O-])=O lipidmaps:LMFA01030792 BFUYPWNVMSXEQU-XQRVVYSFSA-M MNXM23433 Cyanidin 3-(6''-caffeylglucoside)-5-glucoside C36H36O19 0 772.6596 InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)35(54-25)52-23-10-16(38)9-22-17(23)11-24(34(51-22)15-3-5-19(40)21(42)8-15)53-36-33(49)31(47)29(45)26(55-36)13-50-27(43)6-2-14-1-4-18(39)20(41)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/t25?,26?,28-,29-,30+,31?,32?,33?,35-,36-/m1/s1 OCC1O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)C(O)C4O)cc23)-c2ccc(O)c(O)c2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010159 VPWIBNQGHJUEJI-SUEAWXRRSA-N MNXM23434 6E-nonenoic acid C9H15O2 -1 155.2147 InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h3-4H,2,5-8H2,1H3,(H,10,11)/p-1/b4-3+ CC\C=C\CCCCC([O-])=O lipidmaps:LMFA01030446 ZPSOISAMGWYNQX-ONEGZZNKSA-M MNXM23435 3,5,5-trimethyl-hexanoic acid C9H17O2 -1 157.2306 InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)/p-1 CC(CC([O-])=O)CC(C)(C)C lipidmaps:LMFA01020153 OILUAKBAMVLXGF-UHFFFAOYSA-M MNXM23436 GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C64H120N2O18 0 1205.6402 InChI=1S/C64H120N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-52(72)66-47(48(71)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)45-79-63-58(77)56(75)61(50(43-68)81-63)84-64-59(78)57(76)60(51(44-69)82-64)83-62-53(65-46(3)70)55(74)54(73)49(42-67)80-62/h38,40,47-51,53-64,67-69,71,73-78H,4-37,39,41-45H2,1-3H3,(H,65,70)(H,66,72)/b40-38+/t47-,48+,49?,50?,51?,53?,54-,55+,56+,57+,58?,59?,60-,61+,62-,63+,64-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AA06 WKTQYUCWGZXCCW-LLXBOPFTSA-N MNXM23437 GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C86H150N4O34 -2 1784.1187 InChI=1S/C86H152N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(103)90-55(56(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-115-81-73(109)72(108)75(62(49-94)117-81)119-82-74(110)79(76(63(50-95)118-82)120-80-67(89-54(5)98)71(107)69(105)60(47-92)116-80)124-86(84(113)114)45-58(101)66(88-53(4)97)78(123-86)70(106)61(48-93)121-85(83(111)112)44-57(100)65(87-52(3)96)77(122-85)68(104)59(102)46-91/h20-21,40,42,55-63,65-82,91-95,99-102,104-110H,6-19,22-39,41,43-51H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,103)(H,111,112)(H,113,114)/p-2/b21-20-,42-40+/t55-,56+,57?,58?,59+,60?,61+,62?,63?,65+,66+,67?,68+,69-,70+,71+,72+,73?,74?,75+,76-,77?,78?,79+,80-,81+,82-,85+,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AN08 RHSKDGDJJLENTE-FECLXBJWSA-L MNXM23438 5,7,2',4'-Tetrahydroxy-6,5'-dimethoxyflavone C17H13O8 -1 345.2809 InChI=1S/C17H14O8/c1-23-13-3-7(8(18)4-9(13)19)12-5-10(20)15-14(25-12)6-11(21)17(24-2)16(15)22/h3-6,18-19,21-22H,1-2H3/p-1 COc1cc(c(O)cc1O)-c1cc(=O)c2c(O)c(OC)c([O-])cc2o1 lipidmaps:LMPK12111281 BXZSWNFKWJEHAY-UHFFFAOYSA-M MNXM23440 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C70H123N3O29 -2 1470.7294 InChI=1S/C70H125N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h31,33,44-51,53-66,74-77,80-83,85-90H,5-30,32,34-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/p-2/b33-31+/t44-,45+,46?,47?,48+,49?,50+,51?,53+,54+,55+,56-,57+,58+,59?,60?,61+,62?,63?,64-,65+,66-,69+,70-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AK02 CSXAHYACQIWDLT-IHGJDHKPSA-L MNXM23441 Galalpha1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C74H134N2O28 0 1499.8524 InChI=1S/C74H134N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-63(92)61(90)66(53(44-81)100-71)101-73-64(93)68(58(87)51(42-79)98-73)103-70-55(75-46(3)82)67(57(86)50(41-78)96-70)102-74-65(94)69(59(88)52(43-80)99-74)104-72-62(91)60(89)56(85)49(40-77)97-72/h18-19,36,38,47-53,55-74,77-81,83,85-94H,4-17,20-35,37,39-45H2,1-3H3,(H,75,82)(H,76,84)/b19-18-,38-36+/t47-,48+,49?,50?,51?,52?,53?,55?,56-,57+,58-,59-,60-,61+,62?,63?,64?,65?,66+,67+,68-,69-,70-,71+,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BU07 DBFUREGVSQXLQN-HNCLHDLSSA-N MNXM23442 3beta,7alpha,12alpha-Trihydroxy-5alpha-cholestan-26-oic acid C27H45O5 -1 449.6437 InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16?,17-,18+,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030046 CNWPIIOQKZNXBB-MYOOIZGQSA-M MNXM23443 (25S)-5alpha-cholestan-3beta,6beta,15alpha,16beta,26-pentol C27H48O5 0 452.667 InChI=1S/C27H48O5/c1-15(14-28)6-5-7-16(2)22-24(31)25(32)23-18-13-21(30)20-12-17(29)8-10-26(20,3)19(18)9-11-27(22,23)4/h15-25,28-32H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26+,27+/m0/s1 [H][C@@](C)(CCC[C@H](C)CO)[C@@]1([H])[C@@H](O)[C@H](O)[C@@]2([H])[C@]3([H])C[C@@H](O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01010323 LOHYQIICSUGJLE-ULEKDTFZSA-N MNXM23444 2-(3,5-Dimethoxyphenyl)-3,4-dihydro-7-methoxy-2H-1-benzopyran-5-ol C18H20O5 0 316.3484 InChI=1S/C18H20O5/c1-20-12-6-11(7-13(8-12)21-2)17-5-4-15-16(19)9-14(22-3)10-18(15)23-17/h6-10,17,19H,4-5H2,1-3H3 COc1cc(OC)cc(c1)C1CCc2c(O)cc(OC)cc2O1 lipidmaps:LMPK12020260 RZUPNNLCPKZXDD-UHFFFAOYSA-N MNXM23445 Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C100H178N4O47 0 2188.4819 InChI=1S/C100H178N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(117)104-54(55(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-134-95-81(131)78(128)86(63(48-112)143-95)145-99-83(133)89(72(122)59(44-108)139-99)149-92-65(101-51(4)113)74(124)84(61(46-110)141-92)144-98-82(132)88(71(121)58(43-107)138-98)148-93-66(102-52(5)114)75(125)85(62(47-111)142-93)146-100-91(151-96-79(129)76(126)68(118)50(3)135-96)90(73(123)60(45-109)140-100)150-94-67(103-53(6)115)87(70(120)57(42-106)136-94)147-97-80(130)77(127)69(119)56(41-105)137-97/h37,39,50,54-63,65-100,105-112,116,118-133H,7-36,38,40-49H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,117)/b39-37+/t50?,54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68+,69-,70-,71-,72-,73-,74+,75+,76?,77-,78+,79-,80?,81?,82?,83?,84+,85+,86+,87+,88-,89-,90-,91?,92-,93-,94+,95+,96+,97-,98-,99-,100-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AW04 AQOPIAZWFYTBGP-YTEIGYEUSA-N MNXM23446 5,7,2',5'-Tetrahydroxy-6-methoxyflavanone C16H14O7 0 318.2782 InChI=1S/C16H14O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)8-4-7(17)2-3-9(8)18/h2-4,6,12,17-18,20-21H,5H2,1H3 COc1c(O)cc2OC(CC(=O)c2c1O)c1cc(O)ccc1O lipidmaps:LMPK12140600 OKLFAIHKOAWGQC-UHFFFAOYSA-N MNXM23448 (2E,9R)-9-hydroxydec-2-enoic acid C10H17O3 -1 185.2407 InChI=1S/C10H18O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h6,8-9,11H,2-5,7H2,1H3,(H,12,13)/p-1/b8-6+/t9-/m1/s1 C[C@@H](O)CCCCC\C=C\C([O-])=O chebi:78853 DZBLNYYGAKHAOJ-BNICOGTQSA-M MNXM23450 1-(O-alpha-D-glucopyranosyl)-3-keto-(1,25R,27R)-octacosanetriol C34H66O9 0 618.8824 InChI=1S/C34H66O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27,29-36,38-41H,2-26H2,1H3/t27-,29+,30?,31-,32?,33+,34+/m1/s1 C[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O lipidmaps:LMFA13010023 RNTKVHFMPKUBEV-UOYNGNGWSA-N MNXM23451 10,13-epoxy-11,12-dimethyl-10,12-octadecadienoic acid C20H33O3 -1 321.4748 InChI=1S/C20H34O3/c1-4-5-10-13-18-16(2)17(3)19(23-18)14-11-8-6-7-9-12-15-20(21)22/h4-15H2,1-3H3,(H,21,22)/p-1 CCCCCc1oc(CCCCCCCCC([O-])=O)c(C)c1C lipidmaps:LMFA01150003 GGNZKBPHAMNUOU-UHFFFAOYSA-M MNXM23452 10-bromo-decanoic acid C10H18BrO2 -1 250.153 InChI=1S/C10H19BrO2/c11-9-7-5-3-1-2-4-6-8-10(12)13/h1-9H2,(H,12,13)/p-1 [O-]C(=O)CCCCCCCCCBr lipidmaps:LMFA01090002 PGVRSPIEZYGOAD-UHFFFAOYSA-M MNXM23453 Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-6(Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C134H233N5O71 0 3050.2747 InChI=1S/C134H233N5O71/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-78(156)139-64(65(155)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)56-183-125-105(179)100(174)113(76(55-150)197-125)201-131-107(181)115(88(162)69(48-143)190-131)205-122-80(136-61(6)152)94(168)110(74(53-148)194-122)200-132-108(182)116(91(165)77(198-132)57-184-121-79(135-60(5)151)92(166)111(72(51-146)193-121)202-133-119(209-126-101(175)96(170)83(157)58(3)185-126)117(89(163)70(49-144)191-133)207-128-103(177)98(172)85(159)66(45-140)187-128)206-124-81(137-62(7)153)93(167)109(73(52-147)195-124)199-130-106(180)114(87(161)68(47-142)189-130)204-123-82(138-63(8)154)95(169)112(75(54-149)196-123)203-134-120(210-127-102(176)97(171)84(158)59(4)186-127)118(90(164)71(50-145)192-134)208-129-104(178)99(173)86(160)67(46-141)188-129/h23-24,41,43,58-59,64-77,79-134,140-150,155,157-182H,9-22,25-40,42,44-57H2,1-8H3,(H,135,151)(H,136,152)(H,137,153)(H,138,154)(H,139,156)/b24-23-,43-41+/t58?,59?,64-,65+,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,79?,80?,81?,82?,83+,84+,85-,86-,87-,88-,89-,90-,91-,92+,93+,94+,95+,96?,97?,98-,99-,100+,101-,102-,103?,104?,105?,106?,107?,108?,109+,110+,111+,112+,113+,114-,115-,116-,117-,118-,119?,120?,121+,122-,123-,124-,125+,126+,127+,128-,129-,130-,131-,132-,133-,134-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EP07 XMTUEOKNRGCUSB-LWFWDTISSA-N MNXM23454 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C105H183N4O49 -1 2285.5745 InChI=1S/C105H184N4O49/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(123)109-58(59(120)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-141-98-83(135)80(132)87(65(49-114)149-98)150-101-84(136)93(75(127)62(46-111)144-101)155-96-70(107-56(6)118)91(153-100-82(134)79(131)73(125)54(4)143-100)89(67(51-116)148-96)152-102-85(137)94(76(128)63(47-112)145-102)156-97-71(108-57(7)119)92(88(66(50-115)147-97)151-99-81(133)78(130)72(124)53(3)142-99)154-103-86(138)95(77(129)64(48-113)146-103)158-105(104(139)140)44-60(121)69(106-55(5)117)90(157-105)74(126)61(122)45-110/h22-23,40,42,53-54,58-67,69-103,110-116,120-122,124-138H,8-21,24-39,41,43-52H2,1-7H3,(H,106,117)(H,107,118)(H,108,119)(H,109,123)(H,139,140)/p-1/b23-22-,42-40+/t53?,54?,58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,69+,70?,71?,72+,73+,74+,75-,76-,77-,78?,79?,80+,81-,82-,83?,84?,85?,86?,87+,88+,89+,90?,91+,92+,93-,94-,95-,96-,97-,98+,99+,100+,101-,102-,103-,105-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EN07 IHHIEYVXNKEDDN-UNMRMAPESA-M MNXM23455 Linoleyl aldehyde C18H32O 0 264.4461 InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,18H,2-5,8,11-17H2,1H3/b7-6-,10-9- [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC=O sabiork:20854 HXLZULGRVFOIDK-HZJYTTRNSA-N MNXM23456 GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C78H143N3O28 0 1570.9733 InChI=1S/C78H143N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100-76-67(97)66(96)70(57(47-86)105-76)106-77-68(98)73(64(94)55(45-84)103-77)109-75-60(80-50(4)88)71(62(92)54(44-83)102-75)107-78-69(99)72(63(93)56(46-85)104-78)108-74-59(79-49(3)87)65(95)61(91)53(43-82)101-74/h39,41,51-57,59-78,82-86,89,91-99H,5-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b41-39+/t51-,52+,53?,54?,55?,56?,57?,59?,60?,61+,62+,63-,64-,65+,66+,67?,68?,69?,70+,71+,72-,73-,74-,75-,76+,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AJ06 KZLNXNJSMXMBKQ-KKGHXNSSSA-N MNXM23457 Delphinidin 3-[6-(4-(caffeoylrhamnosyl)glucoside]-5-glucoside C42H46O24 0 934.8002 InChI=1S/C42H46O24/c1-14-38(66-28(49)5-3-15-2-4-19(45)20(46)6-15)34(55)37(58)40(60-14)59-13-27-31(52)33(54)36(57)42(65-27)63-25-11-18-23(61-39(25)16-7-21(47)29(50)22(48)8-16)9-17(44)10-24(18)62-41-35(56)32(53)30(51)26(12-43)64-41/h2-11,14,26-27,30-38,40-43,51-58H,12-13H2,1H3,(H5-,44,45,46,47,48,49,50)/t14?,26?,27?,30-,31-,32+,33+,34?,35?,36?,37+,38+,40-,41-,42-/m1/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)cc([O-])cc4[o+]c3-c3cc(O)c(O)c(O)c3)C(O)[C@@H](O)[C@@H]2O)[C@@H](O)C(O)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1 lipidmaps:LMPK12010325 IKDOTTITLSOPAR-WFFHXBEKSA-N MNXM23458 cyanidin 3-O-[2"-O-(xylosyl)-6"-O-(p-coumaroyl) glucoside] 5-O-glucoside C41H44O22 0 888.7749 InChI=1S/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1 OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O metacyc:CPD-16537 JSYDBTWJIIAZPU-NEVABJEQSA-N MNXM23459 NeuAcalpha2-3Galbeta-Cer(d18:1/24:0) C59H109N2O16 -1 1102.5011 InChI=1S/C59H110N2O16/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-50(68)61-45(46(65)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-74-57-54(71)56(53(70)49(42-63)75-57)77-59(58(72)73)40-47(66)51(60-44(3)64)55(76-59)52(69)48(67)41-62/h36,38,45-49,51-57,62-63,65-67,69-71H,4-35,37,39-43H2,1-3H3,(H,60,64)(H,61,68)(H,72,73)/p-1/b38-36+/t45-,46+,47?,48+,49?,51+,52+,53-,54?,55?,56-,57+,59-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@]2(CC(O)[C@@H](NC(C)=O)C(O2)[C@H](O)[C@H](O)CO)C([O-])=O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AA05 LZCFSJRMQJBARN-RGOLAECZSA-M MNXM23460 Cyanidin 3-O-[2-O-(6-O-E-caffeoyl-beta-D-glucopyanosyl)]-{6-O-[4-O-(6-O-E-3,5-dihydroxycinnamoyl-beta-D-glucopyranosyl)-E-caffeoyl]-beta-D-glucopyranosyl}-5-O-beta-D-glucopyranoside C66H68O35 0 1421.2251 InChI=1S/C66H68O35/c67-22-43-50(79)54(83)58(87)64(97-43)95-41-20-32(70)19-40-33(41)21-42(61(93-40)29-6-8-35(72)37(74)17-29)96-66-62(101-65-60(89)56(85)52(81)45(99-65)24-90-47(76)10-3-26-1-7-34(71)36(73)15-26)57(86)53(82)46(100-66)25-92-48(77)11-4-27-2-9-39(38(75)16-27)94-63-59(88)55(84)51(80)44(98-63)23-91-49(78)12-5-28-13-30(68)18-31(69)14-28/h1-21,43-46,50-60,62-67,79-89H,22-25H2,(H7-,68,69,70,71,72,73,74,75,76)/b11-4+,12-5+/t43?,44?,45?,46?,50-,51-,52-,53-,54+,55?,56?,57+,58?,59-,60-,62?,63-,64-,65+,66-/m1/s1 OCC1O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4OC(COC(=O)\C=C\c5ccc(O[C@@H]6OC(COC(=O)\C=C\c7cc(O)cc(O)c7)[C@@H](O)C(O)[C@H]6O)c(O)c5)[C@@H](O)[C@H](O)C4O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)C(O)[C@H]4O)cc23)-c2ccc(O)c(O)c2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010208 KSAPUZOIPBGBPL-WNVGDHJBSA-N MNXM23461 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0504BI00 MNXM23462 5-octadecynoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-12,15-17H2,1H3,(H,19,20)/p-1 CCCCCCCCCCCCC#CCCCC([O-])=O lipidmaps:LMFA01030566 GDBJCCBRRCYCEG-UHFFFAOYSA-M MNXM23463 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C101H172N5O47 -3 2208.4533 InChI=1S/C101H175N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(123)106-58(59(117)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-140-93-82(131)80(129)86(67(50-111)143-93)147-94-83(132)81(130)85(68(51-112)144-94)146-92-74(105-57(6)116)87(79(128)69(145-92)53-141-99(96(134)135)43-60(118)71(102-54(3)113)88(150-99)75(124)63(121)46-107)148-95-84(133)91(77(126)65(48-109)142-95)153-101(98(138)139)45-62(120)73(104-56(5)115)90(152-101)78(127)66(49-110)149-100(97(136)137)44-61(119)72(103-55(4)114)89(151-100)76(125)64(122)47-108/h21-22,39,41,58-69,71-95,107-112,117-122,124-133H,7-20,23-38,40,42-53H2,1-6H3,(H,102,113)(H,103,114)(H,104,115)(H,105,116)(H,106,123)(H,134,135)(H,136,137)(H,138,139)/p-3/b22-21-,41-39+/t58-,59+,60?,61?,62?,63+,64+,65?,66+,67?,68?,69?,71+,72+,73+,74?,75+,76+,77-,78+,79-,80+,81+,82?,83?,84?,85-,86+,87+,88?,89?,90?,91-,92-,93+,94-,95-,99+,100+,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CT07 POYRTJPUADGXNJ-VCHAEECYSA-K MNXM23464 GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C68H124N2O23 0 1337.7118 InChI=1S/C68H124N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-59(83)58(82)62(51(43-74)90-66)91-67-61(85)64(56(80)50(42-73)88-67)93-68-60(84)63(55(79)49(41-72)89-68)92-65-53(69-45(3)75)57(81)54(78)48(40-71)87-65/h18-19,36,38,46-51,53-68,71-74,76,78-85H,4-17,20-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b19-18-,38-36+/t46-,47+,48?,49?,50?,51?,53?,54+,55-,56-,57+,58+,59?,60?,61?,62+,63-,64-,65-,66+,67-,68+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DC07 BRQQAQYHQLGTID-NBPCMHFASA-N MNXM23465 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C93H162N5O46 -1 2086.2878 InChI=1S/C93H163N5O46/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(110)49(98-60(113)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-129-88-74(123)73(122)80(58(42-105)136-88)140-89-75(124)82(67(116)54(38-101)132-89)141-86-63(96-47(5)108)71(120)78(56(40-103)134-86)138-90-76(125)83(69(118)59(137-90)44-130-85-62(95-46(4)107)70(119)66(115)53(37-100)131-85)142-87-64(97-48(6)109)72(121)79(57(41-104)135-87)139-91-77(126)84(68(117)55(39-102)133-91)144-93(92(127)128)35-51(111)61(94-45(3)106)81(143-93)65(114)52(112)36-99/h31,33,49-59,61-91,99-105,110-112,114-126H,7-30,32,34-44H2,1-6H3,(H,94,106)(H,95,107)(H,96,108)(H,97,109)(H,98,113)(H,127,128)/p-1/b33-31+/t49-,50+,51?,52+,53?,54?,55?,56?,57?,58?,59?,61+,62?,63?,64?,65+,66+,67-,68-,69-,70+,71+,72+,73+,74?,75?,76?,77?,78+,79+,80+,81?,82-,83-,84-,85+,86-,87-,88+,89-,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EY01 ZMVKZKMDKOXTCE-LRYAGPKKSA-M MNXM23466 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-6(Galbeta1-3)GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C90H161N3O42 0 1957.2362 InChI=1S/C90H161N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(103)93-49(50(102)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-120-85-74(117)69(112)77(54(41-97)127-85)130-89-75(118)70(113)78(55(42-98)128-89)131-90-76(119)82(64(107)53(40-96)125-90)135-84-59(91-47(4)100)80(133-88-73(116)68(111)63(106)52(39-95)124-88)65(108)57(129-84)45-121-83-60(92-48(5)101)81(134-86-71(114)66(109)61(104)46(3)122-86)79(56(43-99)126-83)132-87-72(115)67(110)62(105)51(38-94)123-87/h34,36,46,49-57,59-90,94-99,102,104-119H,6-33,35,37-45H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b36-34+/t46?,49-,50+,51?,52?,53?,54?,55?,56?,57?,59?,60?,61+,62-,63-,64-,65-,66?,67-,68-,69+,70+,71-,72?,73?,74?,75?,76?,77+,78-,79+,80+,81+,82-,83+,84-,85+,86+,87-,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AH03 FQLQVTMINQJDFT-QINCGQPRSA-N MNXM23467 Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C68H124N2O28 0 1417.7088 InChI=1S/C68H124N2O28/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-48(78)70-41(42(77)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)39-89-65-57(86)55(84)60(47(38-75)94-65)95-67-59(88)63(53(82)46(37-74)92-67)98-68-58(87)62(52(81)45(36-73)93-68)97-64-49(69-40(3)76)61(51(80)44(35-72)90-64)96-66-56(85)54(83)50(79)43(34-71)91-66/h30,32,41-47,49-68,71-75,77,79-88H,4-29,31,33-39H2,1-3H3,(H,69,76)(H,70,78)/b32-30+/t41-,42+,43?,44?,45?,46?,47?,49?,50-,51-,52-,53-,54-,55+,56?,57?,58?,59?,60+,61+,62-,63-,64-,65+,66-,67-,68+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DB02 ZVAKCFDJWCKHLN-PSAWARQGSA-N MNXM23468 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C107H186N5O57 -1 2454.6216 InChI=1S/C107H187N5O57/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-65(129)111-52(53(126)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)47-150-100-83(143)81(141)91(63(45-121)159-100)164-103-84(144)93(73(133)57(39-115)154-103)165-98-69(109-50(4)124)78(138)89(61(43-119)157-98)162-104-86(146)95(76(136)64(160-104)48-151-97-68(108-49(3)123)77(137)88(60(42-118)156-97)161-102-85(145)94(74(134)58(40-116)153-102)167-101-82(142)80(140)72(132)56(38-114)152-101)166-99-70(110-51(5)125)79(139)90(62(44-120)158-99)163-105-87(147)96(75(135)59(41-117)155-105)169-107(106(148)149)36-54(127)67(112-66(130)46-122)92(168-107)71(131)55(128)37-113/h32,34,52-64,67-105,113-122,126-128,131-147H,6-31,33,35-48H2,1-5H3,(H,108,123)(H,109,124)(H,110,125)(H,111,129)(H,112,130)(H,148,149)/p-1/b34-32+/t52-,53+,54?,55+,56?,57?,58?,59?,60?,61?,62?,63?,64?,67+,68?,69?,70?,71+,72-,73-,74-,75-,76-,77+,78+,79+,80-,81+,82?,83?,84?,85?,86?,87?,88+,89+,90+,91+,92?,93-,94-,95-,96-,97+,98-,99-,100+,101-,102-,103-,104-,105-,107-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(=O)CO)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GU02 HCURNJALKFSLDF-CMTLAOBWSA-M MNXM23469 8,11,14-Docosatriynoic acid C22H31O2 -1 327.4809 InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-7,10,13,16-21H2,1H3,(H,23,24)/p-1 CCCCCCCC#CCC#CCC#CCCCCCCC([O-])=O lipidmaps:LMFA01030684 DSPYHXFXVLHAIZ-UHFFFAOYSA-M MNXM23470 4,2',3',4'-Tetrahydroxychalcone 4'-O-(2''-O-p-coumaroyl)glucoside C30H27O12 -1 579.5287 InChI=1S/C30H28O12/c31-15-23-27(38)28(39)29(42-24(35)14-6-17-3-9-19(33)10-4-17)30(41-23)40-22-13-11-20(25(36)26(22)37)21(34)12-5-16-1-7-18(32)8-2-16/h1-14,23,27-33,36-39H,15H2/p-1/b12-5+,14-6+/t23?,27-,28+,29?,30-/m1/s1 OCC1O[C@@H](Oc2ccc(C(=O)\C=C\c3ccc(O)cc3)c([O-])c2O)C(OC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@@H]1O lipidmaps:LMPK12120146 XKPBAPHWYIKWSN-FUSMMTQTSA-M MNXM23471 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C108H190N4O51 0 2360.6604 InChI=1S/C108H190N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(125)112-58(59(124)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-144-102-86(140)82(136)91(65(49-118)154-102)156-107-87(141)96(75(129)61(45-114)149-107)161-99-69(109-55(5)121)78(132)90(64(48-117)151-99)155-106-88(142)97(76(130)62(46-115)148-106)162-101-71(111-57(7)123)95(160-104-84(138)80(134)73(127)54(4)146-104)93(67(51-120)153-101)158-108-89(143)98(77(131)63(47-116)150-108)163-100-70(110-56(6)122)94(159-103-83(137)79(133)72(126)53(3)145-103)92(66(50-119)152-100)157-105-85(139)81(135)74(128)60(44-113)147-105/h22-23,40,42,53-54,58-67,69-108,113-120,124,126-143H,8-21,24-39,41,43-52H2,1-7H3,(H,109,121)(H,110,122)(H,111,123)(H,112,125)/b23-22-,42-40+/t53?,54?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72+,73+,74-,75-,76-,77-,78+,79?,80?,81-,82+,83-,84-,85?,86?,87?,88?,89?,90+,91+,92+,93+,94+,95+,96-,97-,98-,99-,100-,101-,102+,103+,104+,105-,106-,107-,108-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BC07 WPOSIZGGKRRZSK-HACUOMAKSA-N MNXM23472 5,3'-Dihydroxy-7,2'-dimethoxyflavanone C17H16O6 0 316.3053 InChI=1S/C17H16O6/c1-21-9-6-12(19)16-13(20)8-14(23-15(16)7-9)10-4-3-5-11(18)17(10)22-2/h3-7,14,18-19H,8H2,1-2H3 COc1cc(O)c2C(=O)CC(Oc2c1)c1cccc(O)c1OC lipidmaps:LMPK12140129 SFYHUOCTRYJKKC-UHFFFAOYSA-N MNXM23473 5,7-Dihydroxy-6,8-dimethoxyflavone C17H13O6 -1 313.2821 InChI=1S/C17H14O6/c1-21-16-13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)17(22-2)14(16)20/h3-8,19-20H,1-2H3/p-1 COc1c([O-])c(OC)c2oc(cc(=O)c2c1O)-c1ccccc1 lipidmaps:LMPK12111435 RBVYFSLWUBLPMG-UHFFFAOYSA-M MNXM23474 22-tricosenoic acid C23H43O2 -1 351.5869 InChI=1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2H,1,3-22H2,(H,24,25)/p-1 [O-]C(=O)CCCCCCCCCCCCCCCCCCCCC=C chebi:73736 YGTSVJQQDISEHZ-UHFFFAOYSA-M MNXM23475 10Z,13Z-nonadecadienoic acid C19H33O2 -1 293.4647 InChI=1S/C19H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,20,21)/p-1/b7-6-,10-9- CCCCC\C=C/C\C=C/CCCCCCCCC([O-])=O lipidmaps:LMFA01030129 FLYBGKXSHCVONZ-HZJYTTRNSA-M MNXM23476 2beta,3beta-Dihydroxy-6-oxo-5alpha-chol-7-en-24-oic Acid C24H35O5 -1 403.5322 InChI=1S/C24H36O5/c1-13(4-7-22(28)29)15-5-6-16-14-10-19(25)18-11-20(26)21(27)12-24(18,3)17(14)8-9-23(15,16)2/h10,13,15-18,20-21,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/p-1/t13-,15-,16+,17+,18-,20-,21+,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])C3=CC(=O)[C@@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010317 ZDXZWIJQXLMLBZ-ZGHMVHKCSA-M MNXM23477 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601FP00 MNXM23478 NeuAcalpha2-3Galbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601DV00 MNXM23479 3-methylpentanol C6H14O 0 102.1748 InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3 CCC(C)CCO chebi:87381 IWTBVKIGCDZRPL-UHFFFAOYSA-N MNXM23480 Galbeta1-4GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505DQ00 MNXM23481 Cyanidin 3-(4''-acetylglucoside) C23H21O12 -1 489.4062 InChI=1S/C23H22O12/c1-9(25)32-22-18(8-24)35-23(20(31)19(22)30)34-17-7-12-14(28)5-11(26)6-16(12)33-21(17)10-2-3-13(27)15(29)4-10/h2-7,18-20,22-24,30-31H,8H2,1H3,(H3-,26,27,28,29)/p-1/t18?,19?,20?,22-,23-/m1/s1 CC(=O)O[C@@H]1C(CO)O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)C(O)C1O lipidmaps:LMPK12010131 WCYSXTJZNKVDKY-TXVJIELNSA-M MNXM23482 9-OAc-NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C85H145N4O38 -3 1831.0664 InChI=1S/C85H148N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(103)89-52(53(98)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-118-78-71(109)70(108)73(61(45-93)120-78)121-79-72(110)77(67(105)58(42-90)119-79)127-85(82(115)116)41-56(101)65(88-50(5)96)76(126-85)69(107)60(44-92)123-84(81(113)114)40-55(100)64(87-49(4)95)75(125-84)68(106)59(43-91)122-83(80(111)112)39-54(99)63(86-48(3)94)74(124-83)66(104)57(102)47-117-51(6)97/h35,37,52-61,63-79,90-93,98-102,104-110H,7-34,36,38-47H2,1-6H3,(H,86,94)(H,87,95)(H,88,96)(H,89,103)(H,111,112)(H,113,114)(H,115,116)/p-3/b37-35+/t52-,53+,54?,55?,56?,57+,58?,59+,60+,61?,63+,64+,65+,66+,67-,68+,69+,70+,71?,72?,73+,74?,75?,76?,77-,78+,79-,83+,84+,85-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)COC(C)=O)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BK03 AHTQYIRNGJRDEE-VHPFKMHCSA-K MNXM23483 3beta-Hydroxychola-5,7-dien-24-oic Acid C24H35O3 -1 371.5334 InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,15,17,19-21,25H,4,7-14H2,1-3H3,(H,26,27)/p-1/t15-,17+,19-,20+,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010433 UBBPXHZUVZMTRS-CJIKWYIWSA-M MNXM23484 3Z,9Z,15Z-docosatrienoic acid C22H37O2 -1 333.5285 InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h7-8,13-14,19-20H,2-6,9-12,15-18,21H2,1H3,(H,23,24)/p-1/b8-7-,14-13-,20-19- CCCCCC\C=C/CCCC\C=C/CCCC\C=C/CC([O-])=O lipidmaps:LMFA01030409 YRJWZKBYRFAIBR-GFEMGRSKSA-M MNXM23485 cholesta-5,7,8(14),22E-tetraen-3-one C27H38O 0 378.59 InChI=1S/C27H38O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-10,17-19,23,25H,7,11-16H2,1-5H3/b8-6+/t19-,23-,25+,26+,27-/m1/s1 [H][C@@](C)(\C=C\CC(C)C)[C@@]1([H])CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01010295 AJRNPFZYKICTEM-AQAVSRJYSA-N MNXM23486 7-Hexadecen-1-ol C16H32O 0 240.4247 InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h9-10,17H,2-8,11-16H2,1H3/b10-9+ CCCCCCCC\C=C\CCCCCCO lipidmaps:LMFA05000211 KKGMASVOOYPIGJ-MDZDMXLPSA-N MNXM23487 GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C60H110N2O23 0 1227.515 InChI=1S/C60H110N2O23/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(68)38(62-44(69)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-78-58-51(75)49(73)54(42(34-65)81-58)83-59-52(76)50(74)55(43(35-66)82-59)84-60-53(77)56(47(71)41(33-64)80-60)85-57-45(61-37(3)67)48(72)46(70)40(32-63)79-57/h28,30,38-43,45-60,63-66,68,70-77H,4-27,29,31-36H2,1-3H3,(H,61,67)(H,62,69)/b30-28+/t38-,39+,40?,41?,42?,43?,45?,46-,47-,48+,49+,50+,51?,52?,53?,54+,55-,56-,57-,58+,59-,60-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AB01 BLRBAJXLYBVISP-DMBSTUCMSA-N MNXM23488 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C82H142N4O39 -2 1808.0094 InChI=1S/C82H144N4O39/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(96)46(86-56(101)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-114-76-65(107)64(106)68(54(40-91)117-76)119-78-67(109)74(125-82(80(112)113)35-49(98)58(84-44(4)94)72(123-82)61(103)51(100)37-88)69(55(41-92)118-78)120-75-59(85-45(5)95)70(62(104)52(38-89)115-75)121-77-66(108)73(63(105)53(39-90)116-77)124-81(79(110)111)34-48(97)57(83-43(3)93)71(122-81)60(102)50(99)36-87/h30,32,46-55,57-78,87-92,96-100,102-109H,6-29,31,33-42H2,1-5H3,(H,83,93)(H,84,94)(H,85,95)(H,86,101)(H,110,111)(H,112,113)/p-2/b32-30+/t46-,47+,48?,49?,50+,51+,52?,53?,54?,55?,57+,58+,59?,60+,61+,62-,63-,64+,65?,66?,67?,68+,69-,70+,71?,72?,73-,74+,75-,76+,77-,78-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AS01 DOJNPEGQAGROHH-DELBVKLMSA-L MNXM23490 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C120H212N6O57 0 2650.9733 InChI=1S/C120H212N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-76(142)126-64(65(141)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)56-162-115-97(158)95(156)101(74(55-135)173-115)175-117-98(159)106(89(150)71(52-132)170-117)180-113-81(125-63(8)140)104(87(148)70(51-131)168-113)177-119-100(161)107(181-114-80(124-62(7)139)103(86(147)69(50-130)169-114)176-118-99(160)105(88(149)72(53-133)171-118)179-111-77(121-59(4)136)92(153)83(144)66(47-127)166-111)91(152)75(174-119)57-163-110-79(123-61(6)138)102(85(146)68(49-129)165-110)178-120-109(183-116-96(157)94(155)82(143)58(3)164-116)108(90(151)73(54-134)172-120)182-112-78(122-60(5)137)93(154)84(145)67(48-128)167-112/h43,45,58,64-75,77-120,127-135,141,143-161H,9-42,44,46-57H2,1-8H3,(H,121,136)(H,122,137)(H,123,138)(H,124,139)(H,125,140)(H,126,142)/b45-43+/t58?,64-,65+,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,77?,78?,79?,80?,81?,82+,83-,84-,85+,86+,87+,88-,89-,90-,91-,92+,93+,94?,95+,96-,97?,98?,99?,100?,101+,102+,103+,104+,105-,106-,107-,108-,109?,110+,111+,112-,113-,114-,115+,116+,117-,118-,119-,120-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BL06 KUCOJPPBYCFBPU-GEYORRMJSA-N MNXM23491 Galbeta1-3(NeuAcalpha2-6)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C81H144N3O31 -1 1656.0121 InChI=1S/C81H145N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(94)84-52(53(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-106-77-70(102)68(100)72(58(47-88)110-77)112-79-71(103)75(65(97)57(46-87)109-79)114-76-62(83-51(4)90)73(113-78-69(101)67(99)64(96)56(45-86)108-78)66(98)59(111-76)49-107-81(80(104)105)43-54(92)61(82-50(3)89)74(115-81)63(95)55(93)44-85/h19-20,39,41,52-59,61-79,85-88,91-93,95-103H,5-18,21-38,40,42-49H2,1-4H3,(H,82,89)(H,83,90)(H,84,94)(H,104,105)/p-1/b20-19-,41-39+/t52-,53+,54?,55+,56?,57?,58?,59?,61+,62?,63+,64-,65-,66+,67-,68+,69?,70?,71?,72+,73+,74?,75-,76-,77+,78-,79-,81+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DZ08 BUCXSRKXXIKXFZ-OCYGMHLRSA-M MNXM23492 KDNalpha2-6Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C79H143N2O31 -1 1616.9761 InChI=1S/C79H144N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(90)81-50(51(87)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-103-75-68(99)66(97)70(56(46-85)107-75)109-77-69(100)72(64(95)55(45-84)106-77)111-74-59(80-49(3)86)71(63(94)54(44-83)105-74)110-76-67(98)65(96)62(93)57(108-76)48-104-79(78(101)102)42-52(88)60(91)73(112-79)61(92)53(89)43-82/h38,40,50-57,59-77,82-85,87-89,91-100H,4-37,39,41-48H2,1-3H3,(H,80,86)(H,81,90)(H,101,102)/p-1/b40-38+/t50-,51+,52?,53+,54?,55?,56?,57?,59?,60+,61+,62-,63+,64-,65-,66+,67?,68?,69?,70+,71+,72-,73?,74-,75+,76-,77-,79+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EC06 NRDSSTZLWCKZLE-VOMRQUTFSA-M MNXM23493 Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C84H152N2O37 0 1782.0969 InChI=1S/C84H152N2O37/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(95)86-48(49(94)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-110-79-69(107)66(104)72(55(44-92)117-79)118-82-71(109)75(62(100)53(42-90)114-82)121-83-70(108)74(61(99)52(41-89)115-83)120-78-57(85-47(4)93)73(60(98)51(40-88)112-78)119-84-77(123-80-67(105)64(102)58(96)46(3)111-80)76(63(101)54(43-91)116-84)122-81-68(106)65(103)59(97)50(39-87)113-81/h35,37,46,48-55,57-84,87-92,94,96-109H,5-34,36,38-45H2,1-4H3,(H,85,93)(H,86,95)/b37-35+/t46?,48-,49+,50?,51?,52?,53?,54?,55?,57?,58+,59-,60-,61-,62-,63-,64?,65-,66+,67-,68?,69?,70?,71?,72+,73+,74-,75-,76-,77?,78-,79+,80+,81+,82-,83+,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DL04 PQJSLTWIDPOXJU-LKQKMQFZSA-N MNXM23494 Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C102H181N3O45 0 2169.5216 InChI=1S/C102H181N3O45/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-66(115)105-58(59(114)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)52-133-96-83(130)79(126)86(63(49-109)142-96)143-100-84(131)91(73(120)61(47-107)137-100)148-94-67(103-56(6)112)89(146-97-80(127)75(122)69(116)53(3)134-97)87(64(50-110)140-94)144-101-85(132)92(74(121)62(48-108)138-101)149-95-68(104-57(7)113)90(147-98-81(128)76(123)70(117)54(4)135-98)88(65(51-111)141-95)145-102-93(78(125)72(119)60(46-106)139-102)150-99-82(129)77(124)71(118)55(5)136-99/h22-23,42,44,53-55,58-65,67-102,106-111,114,116-132H,8-21,24-41,43,45-52H2,1-7H3,(H,103,112)(H,104,113)(H,105,115)/b23-22-,44-42+/t53?,54?,55?,58-,59+,60?,61?,62?,63?,64?,65?,67?,68?,69+,70+,71+,72-,73-,74-,75?,76?,77?,78-,79+,80-,81-,82-,83?,84?,85?,86+,87+,88+,89+,90+,91-,92-,93?,94-,95-,96+,97+,98+,99+,100-,101-,102-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BA08 JCAQFURIJYOAJQ-IBFDOZTMSA-N MNXM23496 NeuGcalpha2-8NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601FG00 MNXM23497 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C136H238N6O73 0 3125.3413 InChI=1S/C136H238N6O73/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-80(161)142-64(65(160)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)56-188-128-106(182)102(178)117(77(55-154)202-128)210-134-107(183)118(89(165)69(47-146)196-134)211-125-83(139-61(5)157)97(173)115(75(53-152)199-125)208-135-111(187)122(92(168)78(203-135)57-189-123-81(137-59(3)155)94(170)112(72(50-149)197-123)205-129-103(179)99(175)86(162)66(44-143)191-129)213-127-85(141-63(7)159)98(174)116(76(54-153)201-127)209-136-110(186)121(212-126-84(140-62(6)158)96(172)114(74(52-151)200-126)207-133-109(185)120(91(167)71(49-148)195-133)215-131-105(181)101(177)88(164)68(46-145)193-131)93(169)79(204-136)58-190-124-82(138-60(4)156)95(171)113(73(51-150)198-124)206-132-108(184)119(90(166)70(48-147)194-132)214-130-104(180)100(176)87(163)67(45-144)192-130/h40,42,64-79,81-136,143-154,160,162-187H,8-39,41,43-58H2,1-7H3,(H,137,155)(H,138,156)(H,139,157)(H,140,158)(H,141,159)(H,142,161)/b42-40+/t64-,65+,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,81?,82?,83?,84?,85?,86-,87-,88-,89-,90-,91-,92-,93-,94+,95+,96+,97+,98+,99-,100-,101-,102+,103?,104?,105?,106?,107?,108?,109?,110?,111?,112+,113+,114+,115+,116+,117+,118-,119-,120-,121-,122-,123+,124+,125-,126-,127-,128+,129-,130-,131+,132-,133-,134-,135-,136-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CA05 LXSMVRYBTPQNAC-VWSFXRFMSA-N MNXM23498 Cyanidin 3-(4''-malonyl-2''-glucuronosylglucoside) C30H27O20 -3 707.525 InChI=1S/C30H30O20/c31-8-17-25(48-19(38)7-18(36)37)23(42)27(50-29-22(41)20(39)21(40)26(49-29)28(43)44)30(47-17)46-16-6-11-13(34)4-10(32)5-15(11)45-24(16)9-1-2-12(33)14(35)3-9/h1-6,17,20-23,25-27,29-31,39-42H,7-8H2,(H5-,32,33,34,35,36,37,43,44)/p-3/t17?,20?,21-,22+,23?,25+,26?,27?,29-,30+/m0/s1 OCC1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)C(O[C@@H]2OC([C@@H](O)C(O)[C@H]2O)C([O-])=O)C(O)[C@@H]1OC(=O)CC([O-])=O lipidmaps:LMPK12010149 HGNJMFMOAOMZKL-UEWRDQNBSA-K MNXM23499 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C90H156N4O44 -2 1998.2031 InChI=1S/C90H158N4O44/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(109)94-49(50(105)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-125-83-71(117)69(115)75(58(43-100)129-83)131-84-72(118)70(116)76(59(44-101)130-84)132-85-73(119)80(66(112)55(40-97)127-85)134-82-63(93-48(5)104)77(65(111)54(39-96)126-82)133-86-74(120)81(67(113)56(41-98)128-86)138-90(88(123)124)37-52(107)62(92-47(4)103)79(137-90)68(114)57(42-99)135-89(87(121)122)36-51(106)61(91-46(3)102)78(136-89)64(110)53(108)38-95/h32,34,49-59,61-86,95-101,105-108,110-120H,6-31,33,35-45H2,1-5H3,(H,91,102)(H,92,103)(H,93,104)(H,94,109)(H,121,122)(H,123,124)/p-2/b34-32+/t49-,50+,51?,52?,53+,54?,55?,56?,57+,58?,59?,61+,62+,63?,64+,65-,66-,67-,68+,69+,70+,71?,72?,73?,74?,75+,76-,77+,78?,79?,80-,81-,82-,83+,84-,85-,86-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@@H](CO)O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AE02 BOGDWPZEXNMIGT-CZEHSAEDSA-L MNXM23500 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601FZ00 MNXM23501 13Z-Hexadecen-11-yn-1-ol C16H28O 0 236.3929 InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-4,17H,2,7-16H2,1H3/b4-3- CC\C=C/C#CCCCCCCCCCCO lipidmaps:LMFA05000202 MUVIYYKFZAILBT-ARJAWSKDSA-N MNXM23502 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C130H226N6O73 0 3041.1818 InChI=1S/C130H226N6O73/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-74(155)136-58(59(154)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)50-182-122-100(176)96(172)111(71(49-148)196-122)204-128-101(177)112(83(159)63(41-140)190-128)205-119-77(133-55(5)151)91(167)109(69(47-146)193-119)202-129-105(181)116(87(163)73(198-129)52-184-118-76(132-54(4)150)89(165)107(67(45-144)192-118)200-126-102(178)113(84(160)64(42-141)188-126)208-124-98(174)94(170)81(157)61(39-138)186-124)207-121-79(135-57(7)153)92(168)110(70(48-147)195-121)203-130-104(180)115(86(162)72(197-130)51-183-117-75(131-53(3)149)88(164)106(66(44-143)191-117)199-123-97(173)93(169)80(156)60(38-137)185-123)206-120-78(134-56(6)152)90(166)108(68(46-145)194-120)201-127-103(179)114(85(161)65(43-142)189-127)209-125-99(175)95(171)82(158)62(40-139)187-125/h34,36,58-73,75-130,137-148,154,156-181H,8-33,35,37-52H2,1-7H3,(H,131,149)(H,132,150)(H,133,151)(H,134,152)(H,135,153)(H,136,155)/b36-34+/t58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,75?,76?,77?,78?,79?,80-,81-,82-,83-,84-,85-,86-,87-,88+,89+,90+,91+,92+,93-,94-,95-,96+,97?,98?,99?,100?,101?,102?,103?,104?,105?,106+,107+,108+,109+,110+,111+,112-,113-,114-,115-,116-,117+,118+,119-,120-,121-,122+,123-,124-,125+,126-,127-,128-,129-,130-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BT02 LRNDBWMNHMNZTE-OPDZYNMQSA-N MNXM23503 Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C110H193N5O57 0 2497.7087 InChI=1S/C110H193N5O57/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-66(131)115-54(55(130)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)48-151-104-85(146)82(143)93(64(46-124)162-104)166-109-87(148)97(74(135)58(40-118)156-109)170-102-69(113-52(6)128)78(139)91(62(44-122)160-102)164-107-86(147)96(73(134)57(39-117)154-107)169-101-68(112-51(5)127)79(140)92(63(45-123)159-101)165-108-88(149)99(76(137)59(41-119)155-108)172-103-70(114-53(7)129)95(168-105-83(144)80(141)71(132)49(3)152-105)94(65(47-125)161-103)167-110-89(150)98(75(136)60(42-120)157-110)171-100-67(111-50(4)126)77(138)90(61(43-121)158-100)163-106-84(145)81(142)72(133)56(38-116)153-106/h34,36,49,54-65,67-110,116-125,130,132-150H,8-33,35,37-48H2,1-7H3,(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,131)/b36-34+/t49?,54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70?,71+,72-,73-,74-,75-,76-,77+,78+,79+,80?,81-,82+,83-,84?,85?,86?,87?,88?,89?,90+,91+,92+,93+,94+,95+,96-,97-,98-,99-,100-,101-,102-,103-,104+,105+,106-,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@@H](O[C@@H]%10OC(CO)[C@H](O)[C@H](O)C%10O)[C@H](O)C9NC(C)=O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CD02 ZPYHDJCPDARQBT-ZBBRWFJHSA-N MNXM23504 GalNAcbeta1-3Galalpha1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C76H137N3O33 0 1620.9013 InChI=1S/C76H137N3O33/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(88)79-44(45(87)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-101-73-64(98)62(96)68(50(39-84)107-73)110-76-66(100)70(112-75-65(99)69(57(91)48(37-82)105-75)111-72-53(77-42(3)85)59(93)55(89)46(35-80)103-72)58(92)51(108-76)41-102-71-54(78-43(4)86)60(94)67(49(38-83)106-71)109-74-63(97)61(95)56(90)47(36-81)104-74/h31,33,44-51,53-76,80-84,87,89-100H,5-30,32,34-41H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b33-31+/t44-,45+,46?,47?,48?,49?,50?,51?,53?,54?,55-,56-,57-,58-,59+,60+,61-,62+,63?,64?,65?,66?,67+,68+,69-,70-,71+,72-,73+,74-,75+,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AK02 POHTZEAMWRVSHU-QVKXTIBQSA-N MNXM23505 Cyanidin 3-(3''-malonylglucoside) C24H20O14 -2 532.4083 InChI=1S/C24H22O14/c25-8-17-20(33)23(38-19(32)7-18(30)31)21(34)24(37-17)36-16-6-11-13(28)4-10(26)5-15(11)35-22(16)9-1-2-12(27)14(29)3-9/h1-6,17,20-21,23-25,33-34H,7-8H2,(H4-,26,27,28,29,30,31)/p-2/t17?,20-,21?,23?,24-/m1/s1 OCC1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)C(O)C(OC(=O)CC([O-])=O)[C@@H]1O lipidmaps:LMPK12010134 AWPCCUSBXWEBBS-UGFOSSBDSA-L MNXM23506 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C102H180N4O47 0 2214.5192 InChI=1S/C102H180N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(118)106-56(57(117)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-136-97-84(133)81(130)90(64(49-113)145-97)149-100-85(134)91(73(122)60(45-109)140-100)151-95-68(104-54(5)115)76(125)88(62(47-111)143-95)148-101-86(135)92(74(123)65(146-101)51-137-94-67(103-53(4)114)75(124)87(61(46-110)142-94)147-99-83(132)79(128)71(120)58(43-107)139-99)152-96-69(105-55(6)116)77(126)89(63(48-112)144-96)150-102-93(80(129)72(121)59(44-108)141-102)153-98-82(131)78(127)70(119)52(3)138-98/h21-22,39,41,52,56-65,67-102,107-113,117,119-135H,7-20,23-38,40,42-51H2,1-6H3,(H,103,114)(H,104,115)(H,105,116)(H,106,118)/b22-21-,41-39+/t52?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70+,71-,72-,73-,74-,75+,76+,77+,78?,79-,80-,81+,82-,83?,84?,85?,86?,87+,88+,89+,90+,91-,92-,93?,94+,95-,96-,97+,98+,99-,100-,101-,102-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CP07 YQCUGZKZEHNSOQ-IGDPWTAUSA-N MNXM23507 26-O-[beta-D-glucopyranosyl]-25R-furostan-3beta,22alpha,26-triol C33H56O9 0 596.7923 InChI=1S/C33H56O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,34-39H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26+,27-,28?,29?,30-,31+,32+,33-/m1/s1 [H][C@@]12C[C@@H]3O[C@](O)(CC[C@@H](C)CO[C@@H]4O[C@H](CO)[C@@H](O)C(O)C4O)[C@@H](C)[C@@H]3[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C lipidmaps:LMST01070001 FBJYDOQUXQMQSS-GJCQDAQXSA-N MNXM23508 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C111H194N5O55 -1 2478.7291 InChI=1S/C111H195N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(132)116-58(59(129)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-152-104-88(146)86(144)95(68(50-124)161-104)165-106-89(147)97(78(136)63(45-119)155-106)167-102-73(114-56(6)127)82(140)92(66(48-122)159-102)163-107-90(148)98(80(138)69(162-107)52-153-101-72(113-55(5)126)81(139)94(65(47-121)158-101)166-109-100(85(143)77(135)62(44-118)157-109)169-105-87(145)84(142)75(133)53(3)154-105)168-103-74(115-57(7)128)83(141)93(67(49-123)160-103)164-108-91(149)99(79(137)64(46-120)156-108)171-111(110(150)151)42-60(130)71(112-54(4)125)96(170-111)76(134)61(131)43-117/h38,40,53,58-69,71-109,117-124,129-131,133-149H,8-37,39,41-52H2,1-7H3,(H,112,125)(H,113,126)(H,114,127)(H,115,128)(H,116,132)(H,150,151)/p-1/b40-38+/t53?,58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,68?,69?,71+,72?,73?,74?,75+,76+,77-,78-,79-,80-,81+,82+,83+,84?,85-,86+,87-,88?,89?,90?,91?,92+,93+,94+,95+,96?,97-,98-,99-,100?,101+,102-,103+,104+,105+,106-,107-,108-,109-,111-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FP04 LODNRWORQDDBIN-DVGCBVEISA-M MNXM23509 3,4,2'-Trihydroxychalcone C15H11O4 -1 255.246 InChI=1S/C15H12O4/c16-12-4-2-1-3-11(12)13(17)7-5-10-6-8-14(18)15(19)9-10/h1-9,16,18-19H/p-1/b7-5+ Oc1ccc(\C=C\C(=O)c2ccccc2[O-])cc1O lipidmaps:LMPK12120197 PSYVAIWGYVDYHN-FNORWQNLSA-M MNXM23510 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C81H146N3O31 -1 1658.028 InChI=1S/C81H147N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(94)84-52(53(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-106-77-70(102)68(100)73(58(47-88)110-77)113-79-71(103)75(65(97)56(45-86)108-79)114-76-62(83-51(4)90)66(98)72(57(46-87)109-76)112-78-69(101)67(99)64(96)59(111-78)49-107-81(80(104)105)43-54(92)61(82-50(3)89)74(115-81)63(95)55(93)44-85/h39,41,52-59,61-79,85-88,91-93,95-103H,5-38,40,42-49H2,1-4H3,(H,82,89)(H,83,90)(H,84,94)(H,104,105)/p-1/b41-39+/t52-,53+,54?,55+,56?,57?,58?,59?,61+,62?,63+,64-,65-,66+,67-,68+,69?,70?,71?,72+,73+,74?,75-,76-,77+,78-,79-,81+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601ED06 GZXCRUHUVIBIPD-ATSOMWGQSA-M MNXM23511 3alpha,7alpha-Dihydroxy-12-oxo-5beta-chol-9(11)-en-24-oic Acid C24H35O5 -1 403.5322 InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h12-17,19,22,25-26H,4-11H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,19-,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)C3=CC(=O)[C@]12C lipidmaps:LMST04010413 HCDVKUCCEWBCPW-WYSTZKRTSA-M MNXM23512 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C104H185N5O48 0 2273.5864 InChI=1S/C104H185N5O48/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(123)109-57(58(122)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-140-100-85(136)83(134)89(66(50-117)149-100)151-102-86(137)94(79(130)64(48-115)147-102)156-98-72(108-56(6)121)92(77(128)63(47-114)144-98)154-104-88(139)95(80(131)67(150-104)52-141-96-70(106-54(4)119)90(75(126)61(45-112)142-96)152-101-84(135)82(133)74(125)60(44-111)146-101)157-99-71(107-55(5)120)91(76(127)62(46-113)145-99)153-103-87(138)93(78(129)65(49-116)148-103)155-97-69(105-53(3)118)81(132)73(124)59(43-110)143-97/h39,41,57-67,69-104,110-117,122,124-139H,7-38,40,42-52H2,1-6H3,(H,105,118)(H,106,119)(H,107,120)(H,108,121)(H,109,123)/b41-39+/t57-,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73-,74-,75+,76+,77+,78-,79-,80-,81+,82-,83+,84?,85?,86?,87?,88?,89+,90+,91+,92+,93-,94-,95-,96+,97+,98-,99-,100+,101-,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BI05 OGDRFDOYNQKSMW-AFIZXOSQSA-N MNXM23513 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C90H163N3O37 0 1879.2551 InChI=1S/C90H163N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)72(111)78(60(48-98)123-86)125-88-76(115)73(112)79(61(49-99)124-88)126-89-77(116)81(68(107)58(46-96)121-89)128-85-64(92-53(5)101)80(67(106)57(45-95)120-85)127-90-83(130-87-74(113)71(110)65(104)51(3)118-87)82(69(108)59(47-97)122-90)129-84-63(91-52(4)100)70(109)66(105)56(44-94)119-84/h40,42,51,54-61,63-90,94-99,102,104-116H,6-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b42-40+/t51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66-,67-,68-,69-,70+,71?,72+,73+,74-,75?,76?,77?,78+,79-,80+,81-,82-,83?,84+,85-,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AJ06 LJKQXNUQEQYKMP-BZXSJFNXSA-N MNXM23514 3alpha,5beta,7alpha,12alpha-Tetrahydroxycholan-24-oic Acid C24H39O6 -1 423.5634 InChI=1S/C24H40O6/c1-13(4-7-20(28)29)15-5-6-16-21-17(10-19(27)23(15,16)3)22(2)9-8-14(25)11-24(22,30)12-18(21)26/h13-19,21,25-27,30H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16+,17+,18-,19+,21+,22-,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010419 IWNFERZYTMHGEO-FHPLOKLISA-M MNXM23515 Fucalpha1-2Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C79H140N3O35 -1 1691.9565 InChI=1S/C79H141N3O35/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(93)82-46(47(90)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-106-74-65(102)63(100)67(52(40-86)110-74)112-76-66(103)71(117-79(78(104)105)36-48(91)55(80-44(4)88)70(116-79)58(95)49(92)37-83)68(53(41-87)111-76)113-73-56(81-45(5)89)69(60(97)51(39-85)108-73)114-77-72(62(99)59(96)50(38-84)109-77)115-75-64(101)61(98)57(94)43(3)107-75/h32,34,43,46-53,55-77,83-87,90-92,94-103H,6-31,33,35-42H2,1-5H3,(H,80,88)(H,81,89)(H,82,93)(H,104,105)/p-1/b34-32+/t43?,46-,47+,48?,49+,50?,51?,52?,53?,55+,56?,57+,58+,59-,60-,61?,62-,63+,64-,65?,66?,67+,68-,69+,70?,71+,72?,73-,74+,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BD02 KGUMAAYFQYKEJT-YUYZGMIOSA-M MNXM23516 GlcNAcbeta1-4Manbeta1-4Glcbeta-Cer(d18:1/16:0) C54H100N2O18 0 1065.3744 InChI=1S/C54H100N2O18/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(61)37(56-42(62)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-69-53-48(67)46(65)51(40(33-58)71-53)74-54-49(68)47(66)50(41(34-59)72-54)73-52-43(55-36(3)60)45(64)44(63)39(32-57)70-52/h28,30,37-41,43-54,57-59,61,63-68H,4-27,29,31-35H2,1-3H3,(H,55,60)(H,56,62)/b30-28+/t37-,38+,39?,40?,41?,43?,44+,45+,46+,47+,48?,49?,50+,51+,52-,53+,54-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0508AA01 FYUKXZXCRJNQJV-OSOICSTRSA-N MNXM23517 2',4',6',beta-Tetrahydroxychalcone 2'-glucoside C21H22O10 0 434.3934 InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-7-11(23)6-13(25)17(15)14(26)8-12(24)10-4-2-1-3-5-10/h1-7,16,18-23,25,27-29H,8-9H2/t16-,18-,19-,20-,21-/m1/s1 OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@@H]1O lipidmaps:LMPK12120368 RPTYTMSENWYONU-GHRYLNIYSA-N MNXM23518 stigmasta-5,22E,25-trien-3beta-ol C29H46O 0 410.6749 InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,20-21,23-27,30H,2,7,11-18H2,1,3-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 [H][C@@](C)(\C=C\[C@@H](CC)C(C)=C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01040132 ZTJFINKUHDHOSM-PHZDYDNGSA-N MNXM23519 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C89H157N4O41 -1 1939.2016 InChI=1S/C89H158N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(106)93-50(51(103)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-121-84-73(116)71(114)78(58(44-99)127-84)131-87-75(118)81(67(110)55(41-96)124-87)133-83-63(92-49(5)102)69(112)77(57(43-98)126-83)130-86-74(117)80(66(109)54(40-95)123-86)132-82-62(91-48(4)101)68(111)76(56(42-97)125-82)129-85-72(115)70(113)65(108)59(128-85)46-122-89(88(119)120)38-52(104)61(90-47(3)100)79(134-89)64(107)53(105)39-94/h34,36,50-59,61-87,94-99,103-105,107-118H,6-33,35,37-46H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,119,120)/p-1/b36-34+/t50-,51+,52?,53+,54?,55?,56?,57?,58?,59?,61+,62?,63?,64+,65-,66-,67-,68+,69+,70-,71+,72?,73?,74?,75?,76+,77+,78+,79?,80-,81-,82-,83-,84+,85-,86-,87-,89+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EH03 RJCJJHHSUGHMAG-JXNSLQTKSA-M MNXM23520 12a-Methoxyrotenone C24H24O7 0 424.4432 InChI=1S/C24H24O7/c1-12(2)17-8-14-16(30-17)7-6-13-22(14)31-21-11-29-18-10-20(27-4)19(26-3)9-15(18)24(21,28-5)23(13)25/h6-7,9-10,17,21H,1,8,11H2,2-5H3 COc1cc2OCC3Oc4c5CC(Oc5ccc4C(=O)C3(OC)c2cc1OC)C(C)=C lipidmaps:LMPK12060039 KHDBBFYQRTYKSB-UHFFFAOYSA-N MNXM23521 Fucalpha1-2Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C74H134N2O32 0 1563.85 InChI=1S/C74H134N2O32/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(84)76-43(44(83)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-97-70-61(94)58(91)64(48(38-80)102-70)104-72-62(95)59(92)65(49(39-81)103-72)105-73-63(96)67(55(88)47(37-79)100-73)107-69-51(75-42(4)82)66(54(87)46(36-78)99-69)106-74-68(57(90)53(86)45(35-77)101-74)108-71-60(93)56(89)52(85)41(3)98-71/h31,33,41,43-49,51-74,77-81,83,85-96H,5-30,32,34-40H2,1-4H3,(H,75,82)(H,76,84)/b33-31+/t41?,43-,44+,45?,46?,47?,48?,49?,51?,52+,53-,54-,55-,56?,57-,58+,59+,60-,61?,62?,63?,64+,65-,66+,67-,68?,69-,70+,71+,72-,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AI02 JJLGBWXCAOWRKS-IZFVVHLNSA-N MNXM23522 Peonidin 3-caffeylrutinoside-5-glucoside C43H48O23 0 932.8274 InChI=1S/C43H48O23/c1-16-39(66-30(49)8-4-17-3-6-21(46)23(48)9-17)35(54)38(57)41(60-16)59-15-29-32(51)34(53)37(56)43(65-29)63-27-13-20-24(61-40(27)18-5-7-22(47)26(10-18)58-2)11-19(45)12-25(20)62-42-36(55)33(52)31(50)28(14-44)64-42/h3-13,16,28-29,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/t16?,28?,29?,31-,32-,33+,34?,35-,36?,37?,38?,39+,41-,42-,43-/m1/s1 COc1cc(ccc1O)-c1[o+]c2cc([O-])cc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2cc1O[C@@H]1OC(CO[C@@H]2OC(C)[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@H](O)C2O)[C@@H](O)C(O)C1O lipidmaps:LMPK12010257 SCVFLLBHUQLDKD-COKKHEIMSA-N MNXM23523 Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3(Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C112H196N4O61 0 2574.7448 InChI=1S/C112H196N4O61/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(129)52(116-64(130)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-154-104-88(151)83(146)94(62(44-125)166-104)169-109-89(152)95(72(135)56(38-119)160-109)172-102-66(114-50(6)127)77(140)91(60(42-123)164-102)168-110-90(153)96(173-103-67(115-51(7)128)78(141)93(61(43-124)165-103)171-112-100(177-106-85(148)80(143)69(132)48(4)157-106)98(74(137)58(40-121)162-112)175-108-87(150)82(145)71(134)55(37-118)159-108)75(138)63(167-110)46-155-101-65(113-49(5)126)76(139)92(59(41-122)163-101)170-111-99(176-105-84(147)79(142)68(131)47(3)156-105)97(73(136)57(39-120)161-111)174-107-86(149)81(144)70(133)54(36-117)158-107/h32,34,47-48,52-63,65-112,117-125,129,131-153H,8-31,33,35-46H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,130)/b34-32+/t47?,48?,52-,53+,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68+,69+,70-,71-,72-,73-,74-,75-,76+,77+,78+,79?,80?,81-,82-,83+,84-,85-,86?,87?,88?,89?,90?,91+,92+,93+,94+,95-,96-,97-,98-,99?,100?,101+,102-,103-,104+,105+,106+,107-,108+,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AT01 LCHTVNBCTFMUDF-LATIRGOMSA-N MNXM23524 5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone C18H15O10 -1 391.3062 InChI=1S/C18H16O10/c1-25-16-11(22)9-12(23)17(26-2)14(28-15(9)18(27-3)13(16)24)6-4-7(19)10(21)8(20)5-6/h4-5,19-22,24H,1-3H3/p-1 COc1c([O-])c(OC)c2oc(-c3cc(O)c(O)c(O)c3)c(OC)c(=O)c2c1O lipidmaps:LMPK12113357 STOZTZBHYTVXHP-UHFFFAOYSA-M MNXM23525 Galbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C70H128N2O28 0 1445.7619 InChI=1S/C70H128N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-50(80)72-43(44(79)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)41-91-67-59(88)57(86)62(49(40-77)96-67)97-69-60(89)64(54(83)47(38-75)94-69)99-66-51(71-42(3)78)63(53(82)46(37-74)92-66)98-70-61(90)65(55(84)48(39-76)95-70)100-68-58(87)56(85)52(81)45(36-73)93-68/h32,34,43-49,51-70,73-77,79,81-90H,4-31,33,35-41H2,1-3H3,(H,71,78)(H,72,80)/b34-32+/t43-,44+,45?,46?,47?,48?,49?,51?,52-,53+,54-,55-,56-,57+,58?,59?,60?,61?,62+,63+,64-,65-,66-,67+,68-,69-,70-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AQ03 IQGPEPKNTCZBCF-YVTVQGJMSA-N MNXM23526 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C81H144N3O32 -1 1672.0115 InChI=1S/C81H145N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-59(95)83-51(52(92)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)49-107-77-68(102)67(101)72(58(47-89)111-77)113-78-69(103)74(64(98)55(44-86)108-78)114-76-62(82-50(3)91)66(100)71(57(46-88)110-76)112-79-70(104)75(65(99)56(45-87)109-79)116-81(80(105)106)42-53(93)61(84-60(96)48-90)73(115-81)63(97)54(94)43-85/h18-19,38,40,51-58,61-79,85-90,92-94,97-104H,4-17,20-37,39,41-49H2,1-3H3,(H,82,91)(H,83,95)(H,84,96)(H,105,106)/p-1/b19-18-,40-38+/t51-,52+,53?,54+,55?,56?,57?,58?,61+,62?,63+,64-,65-,66+,67+,68?,69?,70?,71+,72+,73?,74-,75-,76-,77+,78-,79-,81-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FF08 XWHIFRGKHMEHLR-FIYWQVQDSA-M MNXM23527 3alpha,11beta-Dihydroxy-5beta-cholan-24-oic Acid C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(4-9-21(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)22(17)20(26)13-24(18,19)3/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,22-,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C lipidmaps:LMST04010288 CKCMSORCKFSHLL-CPTDALRPSA-M MNXM23528 2alpha,7beta,15beta,18-tetraacetoxy-cholest-5-en-3alpha-ol C35H54O9 0 618.7979 InChI=1S/C35H54O9/c1-19(2)10-9-11-20(3)27-16-30(43-23(6)38)33-32-26(12-13-35(27,33)18-41-21(4)36)34(8)17-31(44-24(7)39)28(40)14-25(34)15-29(32)42-22(5)37/h15,19-20,26-33,40H,9-14,16-18H2,1-8H3/t20-,26+,27-,28+,29+,30-,31-,32+,33+,34+,35+/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])C[C@@H](OC(C)=O)[C@@]2([H])[C@]3([H])[C@@H](OC(C)=O)C=C4C[C@H](O)[C@@H](C[C@]4(C)[C@@]3([H])CC[C@]12COC(C)=O)OC(C)=O lipidmaps:LMST01010312 UMYUPHFXQKVRIH-OVNCJEGASA-N MNXM23530 GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C83H147N4O36 -1 1777.061 InChI=1S/C83H148N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(100)87-49(50(97)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-112-79-68(107)67(106)71(56(43-92)116-79)118-81-70(109)76(123-83(82(110)111)38-51(98)59(84-46(3)94)74(122-83)62(101)52(99)39-88)72(57(44-93)117-81)119-78-61(86-48(5)96)73(64(103)54(41-90)114-78)120-80-69(108)75(65(104)55(42-91)115-80)121-77-60(85-47(4)95)66(105)63(102)53(40-89)113-77/h34,36,49-57,59-81,88-93,97-99,101-109H,6-33,35,37-45H2,1-5H3,(H,84,94)(H,85,95)(H,86,96)(H,87,100)(H,110,111)/p-1/b36-34+/t49-,50+,51?,52+,53?,54?,55?,56?,57?,59+,60?,61?,62+,63-,64-,65-,66+,67+,68?,69?,70?,71+,72-,73+,74?,75-,76+,77-,78-,79+,80-,81-,83-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CO03 JBDMXJUDMIAMJB-PPPCCOAHSA-M MNXM23531 5,8-Dihydroxy-6,7,4'-trimethoxyflavone 8-glucoside C24H26O12 0 506.456 InChI=1S/C24H26O12/c1-31-11-6-4-10(5-7-11)13-8-12(26)15-17(28)21(32-2)22(33-3)23(20(15)34-13)36-24-19(30)18(29)16(27)14(9-25)35-24/h4-8,14,16,18-19,24-25,27-30H,9H2,1-3H3/t14?,16-,18+,19?,24+/m1/s1 COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(OC)c(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2o1 lipidmaps:LMPK12111441 HAQVXLCFBZPLIA-QPEMLQKNSA-N MNXM23532 Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C94H167N3O41 0 1995.3273 InChI=1S/C94H167N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(107)97-54(55(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-123-89-77(120)74(117)81(60(47-102)131-89)133-93-78(121)84(68(111)57(44-99)127-93)136-87-63(95-52(5)104)70(113)80(59(46-101)129-87)132-92-79(122)85(69(112)58(45-100)126-92)137-88-64(96-53(6)105)83(135-90-75(118)71(114)65(108)50(3)124-90)82(61(48-103)130-88)134-94-86(73(116)67(110)56(43-98)128-94)138-91-76(119)72(115)66(109)51(4)125-91/h21-22,39,41,50-51,54-61,63-94,98-103,106,108-122H,7-20,23-38,40,42-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b22-21-,41-39+/t50?,51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66+,67-,68-,69-,70+,71?,72?,73-,74+,75-,76-,77?,78?,79?,80+,81+,82+,83+,84-,85-,86?,87-,88-,89+,90+,91+,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AZ07 HUNOPEGYIPJXKF-YLJVRKSQSA-N MNXM23533 5beta-Cholestane-3alpha,7alpha,12alpha,22-tetrol C27H48O4 0 436.6676 InChI=1S/C27H48O4/c1-15(2)6-9-22(29)16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3/t16-,17-,18+,19+,20-,21-,22?,23+,24-,25-,26-,27+/m0/s1 [H][C@@](C)(C(O)CCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030093 MLULULTZNSKKMF-GYXDSTCHSA-N MNXM23534 NeuAcalpha2-3Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C99H175N4O45 -1 2141.4491 InChI=1S/C99H176N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(117)103-56(57(114)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-133-93-80(128)78(126)84(65(50-110)140-93)141-95-81(129)87(73(121)61(46-106)136-95)144-91-68(101-54(5)112)76(124)83(64(49-109)139-91)142-97-90(146-94-79(127)77(125)70(118)52(3)134-94)89(75(123)63(48-108)138-97)145-92-69(102-55(6)113)85(72(120)60(45-105)135-92)143-96-82(130)88(74(122)62(47-107)137-96)148-99(98(131)132)43-58(115)67(100-53(4)111)86(147-99)71(119)59(116)44-104/h39,41,52,56-65,67-97,104-110,114-116,118-130H,7-38,40,42-51H2,1-6H3,(H,100,111)(H,101,112)(H,102,113)(H,103,117)(H,131,132)/p-1/b41-39+/t52?,56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,67+,68?,69?,70+,71+,72-,73-,74-,75-,76+,77?,78+,79-,80?,81?,82?,83+,84+,85+,86?,87-,88-,89-,90?,91-,92+,93+,94+,95-,96-,97-,99-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FM05 ZIQOJVHDHVJEJS-FXJKQVIKSA-M MNXM23535 3,7-Dimethyl-3Z,6-octadien-1-ol C10H18O 0 154.2493 InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,11H,4,7-8H2,1-3H3/b10-6- CC(C)=CC\C=C(\C)CCO lipidmaps:LMFA05000127 DTHIOPUFUOMHAY-POHAHGRESA-N MNXM23536 5,2'-Dihydroxy-6,7-methylenedioxyflavanone C16H12O6 0 300.2629 InChI=1S/C16H12O6/c17-9-4-2-1-3-8(9)11-5-10(18)14-12(22-11)6-13-16(15(14)19)21-7-20-13/h1-4,6,11,17,19H,5,7H2/t11-/m0/s1 Oc1ccccc1[C@@H]1CC(=O)c2c(O)c3OCOc3cc2O1 lipidmaps:LMPK12140602 CFAXKRNPHJYYNQ-NSHDSACASA-N MNXM23537 GalNAcbeta1-3(GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C70H127N3O28 0 1458.7607 InChI=1S/C70H127N3O28/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(82)73-43(44(81)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-92-68-59(89)57(87)62(47(37-76)95-68)98-69-60(90)58(88)63(48(38-77)96-69)99-70-61(91)65(101-67-52(72-42(4)80)56(86)54(84)46(36-75)94-67)64(49(39-78)97-70)100-66-51(71-41(3)79)55(85)53(83)45(35-74)93-66/h31,33,43-49,51-70,74-78,81,83-91H,5-30,32,34-40H2,1-4H3,(H,71,79)(H,72,80)(H,73,82)/b33-31+/t43-,44+,45?,46?,47?,48?,49?,51?,52?,53-,54-,55+,56+,57+,58+,59?,60?,61?,62+,63-,64-,65+,66-,67-,68+,69-,70-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BC02 BAQOQCBVFQOLDT-IDZCTPPESA-N MNXM23539 Cyanidin 3-(4'''-caffeylrutinoside)-5-glucoside C42H46O23 0 918.8008 InChI=1S/C42H46O23/c1-15-38(65-29(49)7-3-16-2-5-20(45)22(47)8-16)34(54)37(57)40(59-15)58-14-28-31(51)33(53)36(56)42(64-28)62-26-12-19-24(60-39(26)17-4-6-21(46)23(48)9-17)10-18(44)11-25(19)61-41-35(55)32(52)30(50)27(13-43)63-41/h2-12,15,27-28,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/t15?,27?,28?,30-,31-,32+,33?,34-,35?,36?,37?,38+,40-,41-,42-/m1/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)C(O)C(O)[C@@H]2O)C(O)[C@@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1 lipidmaps:LMPK12010189 ZKKZXJHFKFTOPC-QGMOHJAQSA-N MNXM23540 8-tridecynoic acid C13H21O2 -1 209.3052 InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-4,7-12H2,1H3,(H,14,15)/p-1 CCCCC#CCCCCCCC([O-])=O lipidmaps:LMFA01030601 UUBZIEXOZGHALO-UHFFFAOYSA-M MNXM23541 Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C60H110N2O23 0 1227.515 InChI=1S/C60H110N2O23/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(68)38(62-44(69)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-78-58-52(76)50(74)54(42(34-65)81-58)83-60-53(77)56(85-59-51(75)49(73)47(71)41(33-64)80-59)55(43(35-66)82-60)84-57-45(61-37(3)67)48(72)46(70)40(32-63)79-57/h28,30,38-43,45-60,63-66,68,70-77H,4-27,29,31-36H2,1-3H3,(H,61,67)(H,62,69)/b30-28+/t38-,39+,40?,41?,42?,43?,45?,46-,47-,48+,49-,50+,51?,52?,53?,54+,55-,56+,57-,58+,59+,60-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DO01 UHHPPUUDKPKYKY-MYZCQBEYSA-N MNXM23542 GalNAcbeta1-4(Galalpha1-3Galbeta1-4GlcNAcbeta1-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C78H141N3O33 0 1648.9544 InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(91)81-46(47(90)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-103-75-65(100)63(98)69(52(41-86)108-75)111-78-67(102)72(70(53(42-87)109-78)112-73-55(79-44(3)88)60(95)57(92)48(37-82)104-73)114-74-56(80-45(4)89)61(96)68(51(40-85)107-74)110-77-66(101)71(59(94)50(39-84)106-77)113-76-64(99)62(97)58(93)49(38-83)105-76/h33,35,46-53,55-78,82-87,90,92-102H,5-32,34,36-43H2,1-4H3,(H,79,88)(H,80,89)(H,81,91)/b35-33+/t46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57-,58-,59-,60+,61+,62-,63+,64?,65?,66?,67?,68+,69+,70-,71-,72+,73-,74-,75+,76-,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AP03 DDLSBKBZUSVKIG-XTPZJUNSSA-N MNXM23543 Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0502AN00 MNXM23544 6Z,9Z-hexadecadienoic acid C16H27O2 -1 251.3849 InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8,10-11H,2-6,9,12-15H2,1H3,(H,17,18)/p-1/b8-7-,11-10- CCCCCC\C=C/C\C=C/CCCCC([O-])=O lipidmaps:LMFA01030273 JZJWNDAFHKZSNQ-NQLNTKRDSA-M MNXM23545 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C89H159N4O36 -1 1861.2205 InChI=1S/C89H160N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(106)93-55(56(103)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-118-85-74(113)73(112)77(62(49-98)122-85)124-86-75(114)81(71(110)61(48-97)121-86)127-84-67(92-54(5)102)79(70(109)60(47-96)120-84)126-87-76(115)82(78(63(50-99)123-87)125-83-66(91-53(4)101)72(111)69(108)59(46-95)119-83)129-89(88(116)117)44-57(104)65(90-52(3)100)80(128-89)68(107)58(105)45-94/h40,42,55-63,65-87,94-99,103-105,107-115H,6-39,41,43-51H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,116,117)/p-1/b42-40+/t55-,56+,57?,58+,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70+,71-,72+,73+,74?,75?,76?,77+,78-,79+,80?,81-,82+,83-,84-,85+,86-,87-,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DP06 HBSMKDGRGGTTIM-MRNFJXNISA-M MNXM23546 Malvidin 3-O-(6-O-(Z)-p-coumalonyl-beta-glucopyranoside)-5-O-beta-glucopyranoside C38H40O19 0 800.7128 InChI=1S/C38H40O19/c1-50-23-9-17(10-24(51-2)29(23)43)36-25(13-20-21(53-36)11-19(41)12-22(20)54-37-34(48)32(46)30(44)26(14-39)56-37)55-38-35(49)33(47)31(45)27(57-38)15-52-28(42)8-5-16-3-6-18(40)7-4-16/h3-13,26-27,30-35,37-39,44-49H,14-15H2,1-2H3,(H2-,40,41,42,43)/t26?,27-,30-,31-,32+,33?,34?,35?,37-,38-/m1/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2cc1O[C@@H]1O[C@H](COC(=O)\C=C/c2ccc(O)cc2)[C@@H](O)C(O)C1O lipidmaps:LMPK12010402 KGEHZUCHEKVXEU-YGNBPFPGSA-N MNXM23547 5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone C17H12O8 0 344.2724 InChI=1S/C17H12O8/c1-22-17-14(21)12-10(5-11-16(13(12)20)24-6-23-11)25-15(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3 COc1c(oc2cc3OCOc3c(O)c2c1=O)-c1ccc(O)c(O)c1 lipidmaps:LMPK12113020 BBZORTSKYSEICL-UHFFFAOYSA-N MNXM23548 9-OAc-NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C91H157N4O38 -3 1915.2259 InChI=1S/C91H160N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(109)95-58(59(104)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-124-84-77(115)76(114)79(67(51-99)126-84)127-85-78(116)83(73(111)64(48-96)125-85)133-91(88(121)122)47-62(107)71(94-56(5)102)82(132-91)75(113)66(50-98)129-90(87(119)120)46-61(106)70(93-55(4)101)81(131-90)74(112)65(49-97)128-89(86(117)118)45-60(105)69(92-54(3)100)80(130-89)72(110)63(108)53-123-57(6)103/h41,43,58-67,69-85,96-99,104-108,110-116H,7-40,42,44-53H2,1-6H3,(H,92,100)(H,93,101)(H,94,102)(H,95,109)(H,117,118)(H,119,120)(H,121,122)/p-3/b43-41+/t58-,59+,60?,61?,62?,63+,64?,65+,66+,67?,69+,70+,71+,72+,73-,74+,75+,76+,77?,78?,79+,80?,81?,82?,83-,84+,85-,89+,90+,91-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)COC(C)=O)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BK06 DHURBSOOGDWOPM-FFAQWYNHSA-K MNXM23550 6-pentadecenoic acid C15H27O2 -1 239.3742 InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h9-10H,2-8,11-14H2,1H3,(H,16,17)/p-1/b10-9+ CCCCCCCC\C=C\CCCCC([O-])=O lipidmaps:LMFA01030580 VQDOIVGYJXZOQY-MDZDMXLPSA-M MNXM23551 5beta-Cholest-25-ene-3alpha,7alpha,12alpha,24-tetrol C27H46O4 0 434.6517 InChI=1S/C27H46O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h16-25,28-31H,1,6-14H2,2-5H3/t16-,17+,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1 [H][C@@](C)(CCC(O)C(C)=C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030097 CSDWJHDWSDHYHH-HTIJMCESSA-N MNXM23552 KDNalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C83H149N2O35 -1 1735.0641 InChI=1S/C83H150N2O35/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(92)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-109-78-68(104)66(102)71(56(45-89)114-78)115-80-69(105)74(63(99)54(43-87)111-80)118-77-59(84-49(4)91)73(117-79-67(103)65(101)60(96)48(3)110-79)72(57(46-90)113-77)116-81-70(106)76(64(100)55(44-88)112-81)120-83(82(107)108)41-52(93)61(97)75(119-83)62(98)53(94)42-86/h37,39,48,50-57,59-81,86-90,92-94,96-106H,5-36,38,40-47H2,1-4H3,(H,84,91)(H,85,95)(H,107,108)/p-1/b39-37+/t48?,50-,51+,52?,53+,54?,55?,56?,57?,59?,60+,61+,62+,63-,64-,65?,66+,67-,68?,69?,70?,71+,72+,73+,74-,75?,76-,77-,78+,79+,80-,81-,83-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GF05 WFFRNOPKWGMUPL-XIMMNDAUSA-M MNXM23554 2-Methylstearate NA NA sabiork:28901 MNXM23555 Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C86H155NO38 0 1811.1348 InChI=1S/C86H155NO38/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(96)87-49(50(95)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)48-112-80-68(106)65(103)74(56(46-93)118-80)120-82-69(107)66(104)75(57(47-94)119-82)121-83-70(108)77(61(99)52(42-89)114-83)123-85-72(110)79(63(101)54(44-91)116-85)125-86-73(111)78(62(100)55(45-92)117-86)124-84-71(109)76(60(98)53(43-90)115-84)122-81-67(105)64(102)59(97)51(41-88)113-81/h17-18,37,39,49-57,59-86,88-95,97-111H,3-16,19-36,38,40-48H2,1-2H3,(H,87,96)/b18-17-,39-37+/t49-,50+,51?,52?,53?,54?,55?,56?,57?,59-,60-,61-,62-,63-,64-,65+,66+,67?,68?,69?,70?,71?,72?,73?,74+,75-,76-,77-,78-,79-,80+,81+,82-,83-,84+,85+,86+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AW08 XRKSHUREPIXVDC-GPSXXYTISA-N MNXM23556 Fucalpha2-3Galbeta1-3GalNAcbeta1-4Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C80H144N2O32 0 1645.9936 InChI=1S/C80H144N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(90)82-49(50(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-103-77-65(98)62(95)70(53(43-85)107-77)112-79-67(100)64(97)71(55(45-87)109-79)113-78-66(99)63(96)69(54(44-86)108-78)111-76-57(81-48(4)88)72(59(92)51(41-83)105-76)114-80-68(101)73(60(93)52(42-84)106-80)110-74-61(94)58(91)47(3)104-75(74)102/h19-20,37,39,47,49-55,57-80,83-87,89,91-102H,5-18,21-36,38,40-46H2,1-4H3,(H,81,88)(H,82,90)/b20-19-,39-37+/t47?,49-,50+,51?,52?,53?,54?,55?,57?,58+,59-,60-,61?,62+,63+,64+,65?,66?,67?,68?,69-,70+,71-,72+,73-,74-,75+,76-,77+,78-,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5O)C4NC(C)=O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BM07 HGHYTIODIAKOOO-VJDUQLICSA-N MNXM23557 Galbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C72H132N2O28 0 1473.8151 InChI=1S/C72H132N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-52(82)74-45(46(81)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)43-93-69-61(90)59(88)64(51(42-79)98-69)99-71-62(91)66(56(85)49(40-77)96-71)101-68-53(73-44(3)80)65(55(84)48(39-76)94-68)100-72-63(92)67(57(86)50(41-78)97-72)102-70-60(89)58(87)54(83)47(38-75)95-70/h34,36,45-51,53-72,75-79,81,83-92H,4-33,35,37-43H2,1-3H3,(H,73,80)(H,74,82)/b36-34+/t45-,46+,47?,48?,49?,50?,51?,53?,54-,55+,56-,57-,58-,59+,60?,61?,62?,63?,64+,65+,66-,67-,68-,69+,70-,71-,72-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AQ04 VOTWNLFPBNPCNU-LORQDKJHSA-N MNXM23558 3beta,7alpha-Dihydroxy-12-oxo-5alpha-cholan-24-oic Acid C24H37O5 -1 405.5481 InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010182 MIHNUBCEFJLAGN-QYWRJKHJSA-M MNXM23559 GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C72H131N3O28 0 1486.8138 InChI=1S/C72H131N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(84)75-45(46(83)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-94-70-61(91)60(90)64(51(41-80)99-70)100-71-62(92)67(58(88)49(39-78)97-71)103-69-54(74-44(4)82)65(56(86)48(38-77)96-69)101-72-63(93)66(57(87)50(40-79)98-72)102-68-53(73-43(3)81)59(89)55(85)47(37-76)95-68/h33,35,45-51,53-72,76-80,83,85-93H,5-32,34,36-42H2,1-4H3,(H,73,81)(H,74,82)(H,75,84)/b35-33+/t45-,46+,47?,48?,49?,50?,51?,53?,54?,55+,56+,57-,58-,59+,60+,61?,62?,63?,64+,65+,66-,67-,68-,69-,70+,71-,72-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AJ03 ABZUYERVVBDUQC-HAVKGOMKSA-N MNXM23560 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-8NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C108H182N6O55 -4 2444.6101 InChI=1S/C108H186N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-72(134)114-58(59(127)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)51-154-98-86(143)84(141)90(69(49-120)157-98)161-99-87(144)85(142)89(70(50-121)158-99)160-97-77(113-57(7)126)91(83(140)71(159-97)52-155-105(101(146)147)40-60(128)75(111-55(5)124)94(165-105)81(138)67(47-118)163-106(102(148)149)41-61(129)73(109-53(3)122)92(166-106)78(135)64(132)44-115)162-100-88(145)96(80(137)66(46-117)156-100)169-108(104(152)153)43-63(131)76(112-56(6)125)95(168-108)82(139)68(48-119)164-107(103(150)151)42-62(130)74(110-54(4)123)93(167-107)79(136)65(133)45-116/h36,38,58-71,73-100,115-121,127-133,135-145H,8-35,37,39-52H2,1-7H3,(H,109,122)(H,110,123)(H,111,124)(H,112,125)(H,113,126)(H,114,134)(H,146,147)(H,148,149)(H,150,151)(H,152,153)/p-4/b38-36+/t58-,59+,60?,61?,62?,63?,64+,65+,66?,67+,68+,69?,70?,71?,73+,74+,75+,76+,77?,78+,79+,80-,81+,82+,83-,84+,85+,86?,87?,88?,89-,90+,91+,92?,93?,94?,95?,96-,97-,98+,99-,100-,105+,106+,107+,108-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@@H](CO)O[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CU03 VJLVUWJBAVLMLC-ZZCAZUOSSA-J MNXM23561 Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C82H147N3O33 0 1703.0449 InChI=1S/C82H147N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-69(104)67(102)73(57(46-91)113-79)115-82-70(105)75(63(98)54(43-88)111-82)117-77-59(83-48(3)92)65(100)72(56(45-90)112-77)114-81-71(106)76(64(99)55(44-89)110-81)118-78-60(84-49(4)93)74(62(97)53(42-87)108-78)116-80-68(103)66(101)61(96)52(41-86)109-80/h19-20,37,39,50-57,59-82,86-91,94,96-106H,5-18,21-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b20-19-,39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62+,63-,64-,65+,66-,67+,68?,69?,70?,71?,72+,73+,74+,75-,76-,77-,78-,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BG07 CFSZDMPUTRRQEP-QBWSFYROSA-N MNXM23562 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galx1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6}Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C113H198N5O55 -1 2506.7823 InChI=1S/C113H199N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(134)118-60(61(131)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-154-106-91(149)88(146)97(70(52-126)163-106)167-109-92(150)99(80(138)64(46-120)157-109)169-104-75(116-58(6)129)84(142)94(68(50-124)161-104)165-108-90(148)87(145)79(137)71(164-108)54-155-103-74(115-57(5)128)83(141)96(67(49-123)160-103)168-111-102(171-107-89(147)86(144)77(135)55(3)156-107)101(82(140)66(48-122)159-111)170-105-76(117-59(7)130)85(143)95(69(51-125)162-105)166-110-93(151)100(81(139)65(47-121)158-110)173-113(112(152)153)44-62(132)73(114-56(4)127)98(172-113)78(136)63(133)45-119/h40,42,55,60-71,73-111,119-126,131-133,135-151H,8-39,41,43-54H2,1-7H3,(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,134)(H,152,153)/p-1/b42-40+/t55?,60-,61+,62?,63+,64?,65?,66?,67?,68?,69?,70?,71?,73+,74?,75?,76?,77+,78+,79-,80-,81-,82-,83+,84+,85+,86?,87-,88+,89-,90?,91?,92?,93?,94+,95+,96+,97+,98?,99-,100-,101-,102?,103+,104-,105-,106+,107+,108-,109-,110-,111-,113-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FC05 SSWVEFMORPXDMO-OWOHZRFHSA-M MNXM23563 6,9-dioxo-decanoic acid C10H15O4 -1 199.2242 InChI=1S/C10H16O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2-7H2,1H3,(H,13,14)/p-1 CC(=O)CCC(=O)CCCCC([O-])=O lipidmaps:LMFA01060080 BEPSZXZHUPDOJB-UHFFFAOYSA-M MNXM23564 NeuAcalpha2-3GalNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C87H153N4O36 -1 1831.1515 InChI=1S/C87H154N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(104)91-53(54(101)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-116-83-72(111)71(110)76(61(48-97)121-83)123-85-73(112)79(68(107)58(45-94)119-85)124-81-64(89-51(4)99)70(109)75(60(47-96)120-81)122-84-74(113)80(69(108)59(46-95)118-84)125-82-65(90-52(5)100)78(67(106)57(44-93)117-82)127-87(86(114)115)42-55(102)63(88-50(3)98)77(126-87)66(105)56(103)43-92/h20-21,38,40,53-61,63-85,92-97,101-103,105-113H,6-19,22-37,39,41-49H2,1-5H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,114,115)/p-1/b21-20-,40-38+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65?,66+,67-,68-,69-,70+,71+,72?,73?,74?,75+,76+,77?,78+,79-,80-,81-,82-,83+,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FX07 SIOKQNFPXCDBLN-NVQLJRPQSA-M MNXM23566 KDNalpha2-6Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C77H137N2O31 -1 1586.907 InChI=1S/C77H138N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-56(88)79-48(49(85)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-101-73-66(97)64(95)68(54(44-83)105-73)107-75-67(98)70(62(93)53(43-82)104-75)109-72-57(78-47(3)84)69(61(92)52(42-81)103-72)108-74-65(96)63(94)60(91)55(106-74)46-102-77(76(99)100)40-50(86)58(89)71(110-77)59(90)51(87)41-80/h18-19,36,38,48-55,57-75,80-83,85-87,89-98H,4-17,20-35,37,39-46H2,1-3H3,(H,78,84)(H,79,88)(H,99,100)/p-1/b19-18-,38-36+/t48-,49+,50?,51+,52?,53?,54?,55?,57?,58+,59+,60-,61+,62-,63-,64+,65?,66?,67?,68+,69+,70-,71?,72-,73+,74-,75-,77+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EC07 HFTXQDFYPZEZRD-KRPYUBQZSA-M MNXM23567 5,6,7-Trihydroxy-8,4'-dimethoxyflavone C17H14O7 0 330.2889 InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)11-7-10(18)12-13(19)14(20)15(21)17(23-2)16(12)24-11/h3-7,19-21H,1-2H3 COc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(OC)c2o1 lipidmaps:LMPK12111454 FDKQAGATKAUCGK-UHFFFAOYSA-N MNXM23568 GalNAcalpha1-3GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C91H160N5O41 -1 1980.2535 InChI=1S/C91H161N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(111)96-52(53(108)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-124-87-74(119)73(118)77(60(45-102)129-87)131-89-76(121)83(137-91(90(122)123)39-54(109)63(92-48(3)104)81(136-91)67(112)55(110)40-97)78(61(46-103)130-89)132-85-66(95-51(6)107)80(70(115)58(43-100)126-85)134-88-75(120)82(71(116)59(44-101)128-88)135-86-65(94-50(5)106)79(69(114)57(42-99)127-86)133-84-64(93-49(4)105)72(117)68(113)56(41-98)125-84/h35,37,52-61,63-89,97-103,108-110,112-121H,7-34,36,38-47H2,1-6H3,(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H,96,111)(H,122,123)/p-1/b37-35+/t52-,53+,54?,55+,56?,57?,58?,59?,60?,61?,63+,64?,65?,66?,67+,68-,69-,70-,71-,72+,73+,74?,75?,76?,77+,78-,79+,80+,81?,82-,83+,84+,85-,86-,87+,88-,89-,91-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CP03 YYRCVNHJRZJHOK-WELKRRSQSA-M MNXM23569 3,4,7-Trimethyl-2E,6-octadien-1-ol C11H20O 0 168.2759 InChI=1S/C11H20O/c1-9(2)5-6-10(3)11(4)7-8-12/h5,7,10,12H,6,8H2,1-4H3/b11-7+ CC(CC=C(C)C)C(\C)=C\CO lipidmaps:LMFA05000125 ZPIKDJYPRJOHLN-YRNVUSSQSA-N MNXM23570 NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C89H155N4O37 -3 1873.1892 InChI=1S/C89H158N4O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(107)93-56(57(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-121-82-75(113)74(112)77(65(51-98)123-82)124-83-76(114)81(71(109)62(48-95)122-83)130-89(86(119)120)46-60(105)69(92-55(5)101)80(129-89)73(111)64(50-97)126-88(85(117)118)45-59(104)68(91-54(4)100)79(128-88)72(110)63(49-96)125-87(84(115)116)44-58(103)67(90-53(3)99)78(127-87)70(108)61(106)47-94/h40,42,56-65,67-83,94-98,102-106,108-114H,6-39,41,43-52H2,1-5H3,(H,90,99)(H,91,100)(H,92,101)(H,93,107)(H,115,116)(H,117,118)(H,119,120)/p-3/b42-40+/t56-,57+,58?,59?,60?,61+,62?,63+,64+,65?,67+,68+,69+,70+,71-,72+,73+,74+,75?,76?,77+,78?,79?,80?,81-,82+,83-,87+,88+,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AL06 LEEUMACJUAATKX-YNWDSYIZSA-K MNXM23571 10-hydroxy-2E,8Z-Decadiene-4,6-diynoic acid C10H11O3 -1 179.1931 InChI=1S/C10H12O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5-8,11H,1,3,9H2,(H,12,13)/p-1/b7-5-,8-6+ OC\C=C/CCC#C\C=C\C([O-])=O lipidmaps:LMFA01030708 YKLIFQPPZZVFPR-CGXWXWIYSA-M MNXM23572 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C134H234N6O73 0 3097.2882 InChI=1S/C134H234N6O73/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-78(159)140-62(63(158)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)54-186-126-104(180)100(176)115(75(53-152)200-126)208-132-105(181)116(87(163)67(45-144)194-132)209-123-81(137-59(5)155)95(171)113(73(51-150)197-123)206-133-109(185)120(90(166)76(201-133)55-187-121-79(135-57(3)153)92(168)110(70(48-147)195-121)203-127-101(177)97(173)84(160)64(42-141)189-127)211-125-83(139-61(7)157)96(172)114(74(52-151)199-125)207-134-108(184)119(210-124-82(138-60(6)156)94(170)112(72(50-149)198-124)205-131-107(183)118(89(165)69(47-146)193-131)213-129-103(179)99(175)86(162)66(44-143)191-129)91(167)77(202-134)56-188-122-80(136-58(4)154)93(169)111(71(49-148)196-122)204-130-106(182)117(88(164)68(46-145)192-130)212-128-102(178)98(174)85(161)65(43-142)190-128/h38,40,62-77,79-134,141-152,158,160-185H,8-37,39,41-56H2,1-7H3,(H,135,153)(H,136,154)(H,137,155)(H,138,156)(H,139,157)(H,140,159)/b40-38+/t62-,63+,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,79?,80?,81?,82?,83?,84-,85-,86-,87-,88-,89-,90-,91-,92+,93+,94+,95+,96+,97-,98-,99-,100+,101?,102?,103?,104?,105?,106?,107?,108?,109?,110+,111+,112+,113+,114+,115+,116-,117-,118-,119-,120-,121+,122+,123-,124-,125-,126+,127-,128-,129+,130-,131-,132-,133-,134-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CA04 HCZUNIKGDMFFIX-IUNAENFVSA-N MNXM23573 Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C80H146N2O32 0 1648.0094 InChI=1S/C80H146N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(90)82-49(50(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-103-76-68(101)65(98)71(55(45-87)109-76)110-79-69(102)72(60(93)52(42-84)106-79)112-75-57(81-48(4)88)62(95)70(54(44-86)108-75)111-80-74(114-77-66(99)63(96)58(91)47(3)104-77)73(61(94)53(43-85)107-80)113-78-67(100)64(97)59(92)51(41-83)105-78/h37,39,47,49-55,57-80,83-87,89,91-102H,5-36,38,40-46H2,1-4H3,(H,81,88)(H,82,90)/b39-37+/t47?,49-,50+,51?,52?,53?,54?,55?,57?,58+,59-,60-,61-,62+,63?,64-,65+,66-,67?,68?,69?,70+,71+,72-,73-,74?,75-,76+,77+,78+,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AE05 AHFQOCPNWXKMTO-PGIOLRNBSA-N MNXM23574 Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C93H163N4O41 -1 1993.2921 InChI=1S/C93H164N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(111)97-54(55(108)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-125-88-76(120)73(117)80(61(47-102)129-88)133-90-77(121)74(118)79(62(48-103)130-90)132-86-66(95-52(4)106)83(71(115)59(45-100)126-86)136-91-78(122)85(138-93(92(123)124)42-56(109)65(94-51(3)105)84(137-93)68(112)57(110)43-98)81(63(49-104)131-91)134-87-67(96-53(5)107)82(70(114)60(46-101)127-87)135-89-75(119)72(116)69(113)58(44-99)128-89/h20-21,38,40,54-63,65-91,98-104,108-110,112-122H,6-19,22-37,39,41-50H2,1-5H3,(H,94,105)(H,95,106)(H,96,107)(H,97,111)(H,123,124)/p-1/b21-20-,40-38+/t54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70-,71-,72-,73+,74+,75?,76?,77?,78?,79-,80+,81-,82+,83+,84?,85+,86-,87-,88+,89-,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BB07 HIMYSJSRGQTOIA-OIGIVTEXSA-M MNXM23575 5,8-heptadecadiynoic acid C17H25O2 -1 261.3797 InChI=1S/C17H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-8,11,14-16H2,1H3,(H,18,19)/p-1 CCCCCCCCC#CCC#CCCCC([O-])=O lipidmaps:LMFA01030476 SQOSYCBELINRLS-UHFFFAOYSA-M MNXM23577 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C114H201N5O56 0 2537.8156 InChI=1S/C114H201N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-70(133)119-59(60(132)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)51-154-108-92(151)89(148)98(68(50-127)165-108)168-111-93(152)99(79(138)63(45-122)159-111)171-106-73(117-57(7)130)84(143)95(66(48-125)163-106)167-112-94(153)100(172-107-74(118-58(8)131)85(144)97(67(49-126)164-107)169-113-102(88(147)78(137)62(44-121)160-113)174-109-90(149)86(145)75(134)53(3)156-109)81(140)69(166-112)52-155-104-72(116-56(6)129)83(142)96(65(47-124)162-104)170-114-103(175-110-91(150)87(146)76(135)54(4)157-110)101(80(139)64(46-123)161-114)173-105-71(115-55(5)128)82(141)77(136)61(43-120)158-105/h39,41,53-54,59-69,71-114,120-127,132,134-153H,9-38,40,42-52H2,1-8H3,(H,115,128)(H,116,129)(H,117,130)(H,118,131)(H,119,133)/b41-39+/t53?,54?,59-,60+,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75+,76+,77-,78-,79-,80-,81-,82+,83+,84+,85+,86?,87?,88-,89+,90-,91-,92?,93?,94?,95+,96+,97+,98+,99-,100-,101-,102?,103?,104+,105-,106-,107-,108+,109+,110+,111-,112-,113-,114-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CQ04 JUYSSTVRBLAZBH-MTJLBJCWSA-N MNXM23578 2,4,6,8-tetramethyl-decanoic acid C14H27O2 -1 227.3635 InChI=1S/C14H28O2/c1-6-10(2)7-11(3)8-12(4)9-13(5)14(15)16/h10-13H,6-9H2,1-5H3,(H,15,16)/p-1 CCC(C)CC(C)CC(C)CC(C)C([O-])=O lipidmaps:LMFA01020272 PXMIDIKFWCXFNC-UHFFFAOYSA-M MNXM23579 9-Octacosenoic acid C28H53O2 -1 421.7198 InChI=1S/C28H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h19-20H,2-18,21-27H2,1H3,(H,29,30)/p-1/b20-19+ CCCCCCCCCCCCCCCCCC\C=C\CCCCCCCC([O-])=O lipidmaps:LMFA01030733 HNRCRTUMPOEQGL-FMQUCBEESA-M MNXM23580 6alpha,12alpha-Dihydroxy-3-oxo-5beta-cholan-24-oic Acid C24H37O5 -1 405.5481 InChI=1S/C24H38O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13,15-21,26-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,15+,16-,17+,18+,19+,20+,21+,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010273 WWDPYQCHZOEWDH-XXKSDHTBSA-M MNXM23581 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C99H170N5O47 -3 2182.416 InChI=1S/C99H173N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(122)104-56(57(115)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)50-138-91-79(129)78(128)82(65(48-109)141-91)144-93-81(131)89(151-99(96(136)137)43-60(118)71(102-54(5)113)87(149-99)75(125)63(121)46-107)83(66(49-110)142-93)145-90-72(103-55(6)114)84(77(127)67(143-90)51-139-97(94(132)133)41-58(116)69(100-52(3)111)85(147-97)73(123)61(119)44-105)146-92-80(130)88(76(126)64(47-108)140-92)150-98(95(134)135)42-59(117)70(101-53(4)112)86(148-98)74(124)62(120)45-106/h37,39,56-67,69-93,105-110,115-121,123-131H,7-36,38,40-51H2,1-6H3,(H,100,111)(H,101,112)(H,102,113)(H,103,114)(H,104,122)(H,132,133)(H,134,135)(H,136,137)/p-3/b39-37+/t56-,57+,58?,59?,60?,61+,62+,63+,64?,65?,66?,67?,69+,70+,71+,72?,73+,74+,75+,76-,77-,78+,79?,80?,81?,82+,83-,84+,85?,86?,87?,88-,89+,90-,91+,92-,93-,97+,98-,99-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BF04 AKHJGOAEQBZIQR-ZCBHAUOWSA-K MNXM23582 7,13-Eicosadiynoic acid C20H31O2 -1 303.4595 InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-6,9-12,15-19H2,1H3,(H,21,22)/p-1 CCCCCCC#CCCCCC#CCCCCCC([O-])=O lipidmaps:LMFA01030687 GXBKUEOGUICUMG-UHFFFAOYSA-M MNXM23583 Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C92H164N4O38 0 1934.2906 InChI=1S/C92H164N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(107)96-55(56(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-121-89-78(118)76(116)83(62(49-102)128-89)132-91-79(119)84(70(110)59(46-99)125-91)133-87-67(95-54(5)105)74(114)82(61(48-101)127-87)131-92-80(120)85(71(111)63(129-92)51-122-86-65(93-52(3)103)72(112)68(108)57(44-97)123-86)134-88-66(94-53(4)104)73(113)81(60(47-100)126-88)130-90-77(117)75(115)69(109)58(45-98)124-90/h20-21,40,42,55-63,65-92,97-102,106,108-120H,6-19,22-39,41,43-51H2,1-5H3,(H,93,103)(H,94,104)(H,95,105)(H,96,107)/b21-20-,42-40+/t55-,56+,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68+,69-,70-,71-,72+,73+,74+,75-,76+,77?,78?,79?,80?,81+,82+,83+,84-,85-,86+,87-,88-,89+,90-,91-,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AN08 KXGCXWBBDNAUDP-IPEYRNBUSA-N MNXM23585 7-Oxo-5beta-cholan-24-oic Acid C24H37O3 -1 373.5493 InChI=1S/C24H38O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-19,22H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16+,17-,18+,19+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010131 ZKGCEXPUCJDWMB-ZRDLOGARSA-M MNXM23587 9-OAc-NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C87H149N4O38 -3 1859.1196 InChI=1S/C87H152N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(105)91-54(55(100)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-120-80-73(111)72(110)75(63(47-95)122-80)123-81-74(112)79(69(107)60(44-92)121-81)129-87(84(117)118)43-58(103)67(90-52(5)98)78(128-87)71(109)62(46-94)125-86(83(115)116)42-57(102)66(89-51(4)97)77(127-86)70(108)61(45-93)124-85(82(113)114)41-56(101)65(88-50(3)96)76(126-85)68(106)59(104)49-119-53(6)99/h37,39,54-63,65-81,92-95,100-104,106-112H,7-36,38,40-49H2,1-6H3,(H,88,96)(H,89,97)(H,90,98)(H,91,105)(H,113,114)(H,115,116)(H,117,118)/p-3/b39-37+/t54-,55+,56?,57?,58?,59+,60?,61+,62+,63?,65+,66+,67+,68+,69-,70+,71+,72+,73?,74?,75+,76?,77?,78?,79-,80+,81-,85+,86+,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)COC(C)=O)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BK04 YMJVRXLSUQYCSO-VQEYUDSQSA-K MNXM23590 3beta-Hydroxychol-4-en-24-oic Acid C24H37O3 -1 373.5493 InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h14-15,17-21,25H,4-13H2,1-3H3,(H,26,27)/p-1/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010199 PBEOKCZYNAQOKE-QIZZZRFXSA-M MNXM23591 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C103H178N5O47 -3 2238.5224 InChI=1S/C103H181N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(126)108-60(61(119)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-142-95-83(133)82(132)86(69(52-113)145-95)148-97-85(135)93(155-103(100(140)141)47-64(122)75(106-58(5)117)91(153-103)79(129)67(125)50-111)87(70(53-114)146-97)149-94-76(107-59(6)118)88(81(131)71(147-94)55-143-101(98(136)137)45-62(120)73(104-56(3)115)89(151-101)77(127)65(123)48-109)150-96-84(134)92(80(130)68(51-112)144-96)154-102(99(138)139)46-63(121)74(105-57(4)116)90(152-102)78(128)66(124)49-110/h41,43,60-71,73-97,109-114,119-125,127-135H,7-40,42,44-55H2,1-6H3,(H,104,115)(H,105,116)(H,106,117)(H,107,118)(H,108,126)(H,136,137)(H,138,139)(H,140,141)/p-3/b43-41+/t60-,61+,62?,63?,64?,65+,66+,67+,68?,69?,70?,71?,73+,74+,75+,76?,77+,78+,79+,80-,81-,82+,83?,84?,85?,86+,87-,88+,89?,90?,91?,92-,93+,94-,95+,96-,97-,101+,102-,103-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BF06 CQVYZYUPYFOYHL-JLADWLGXSA-K MNXM23592 2,2-dimethyl-4-pentenoic acid C7H11O2 -1 127.1616 InChI=1S/C7H12O2/c1-4-5-7(2,3)6(8)9/h4H,1,5H2,2-3H3,(H,8,9)/p-1 CC(C)(CC=C)C([O-])=O lipidmaps:LMFA01020121 BGUAPYRHJPWVEM-UHFFFAOYSA-M MNXM23593 Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C72H131NO28 0 1458.8004 InChI=1S/C72H131NO28/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-52(80)73-45(46(79)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)44-92-68-60(88)57(85)64(50(42-77)96-68)98-70-61(89)58(86)65(51(43-78)97-70)99-71-62(90)67(55(83)48(40-75)94-71)101-72-63(91)66(54(82)49(41-76)95-72)100-69-59(87)56(84)53(81)47(39-74)93-69/h17-18,35,37,45-51,53-72,74-79,81-91H,3-16,19-34,36,38-44H2,1-2H3,(H,73,80)/b18-17-,37-35+/t45-,46+,47?,48?,49?,50?,51?,53-,54-,55-,56-,57+,58+,59?,60?,61?,62?,63?,64+,65-,66-,67-,68+,69+,70-,71-,72+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AM07 BTOQRDGDWSWCDD-GHZJTERYSA-N MNXM23594 10-hydroxy-2Z,8Z-Decadiene-4,6-diynoic acid C10H11O3 -1 179.1931 InChI=1S/C10H12O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5-8,11H,1,3,9H2,(H,12,13)/p-1/b7-5-,8-6- OC\C=C/CCC#C\C=C/C([O-])=O lipidmaps:LMFA01030709 YKLIFQPPZZVFPR-SFECMWDFSA-M MNXM23595 9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-henicosanoyl-[acp] C21H25O10SR 0 CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] chebi:31149 MNXM23596 3alpha,7alpha-Dihydroxy-5beta-cholest-23-en-26-oic acid C27H43O4 -1 431.6285 InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h5,7,16-24,28-29H,6,8-15H2,1-4H3,(H,30,31)/p-1/b7-5+/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1 [H][C@@](C)(C\C=C\C(C)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04030060 HTHIXBFFDWLAFX-FGQCIORFSA-M MNXM23597 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601EG00 MNXM23598 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C112H192N6O59 -2 2566.7288 InChI=1S/C112H194N6O59/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-70(138)118-56(57(133)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)49-158-104-86(149)85(148)94(68(48-127)166-104)171-105-87(150)97(78(141)62(42-121)160-105)172-102-74(116-54(6)131)83(146)92(66(46-125)164-102)168-106-88(151)98(173-103-75(117-55(7)132)84(147)93(67(47-126)165-103)170-108-90(153)100(80(143)64(44-123)162-108)177-112(110(156)157)39-59(135)72(114-52(4)129)96(175-112)77(140)61(137)41-120)81(144)69(167-106)50-159-101-73(115-53(5)130)82(145)91(65(45-124)163-101)169-107-89(152)99(79(142)63(43-122)161-107)176-111(109(154)155)38-58(134)71(113-51(3)128)95(174-111)76(139)60(136)40-119/h34,36,56-69,71-108,119-127,133-137,139-153H,8-33,35,37-50H2,1-7H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,138)(H,154,155)(H,156,157)/p-2/b36-34+/t56-,57+,58?,59?,60+,61+,62?,63?,64?,65?,66?,67?,68?,69?,71+,72+,73?,74?,75?,76+,77+,78-,79-,80-,81-,82+,83+,84+,85+,86?,87?,88?,89?,90?,91+,92+,93+,94+,95?,96?,97-,98-,99-,100-,101+,102-,103+,104+,105-,106-,107-,108-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FQ02 UHOANOKGEYGHHD-ZFMMLQFASA-L MNXM23599 Galbeta1-4GlcNAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C82H147N3O33 0 1703.0449 InChI=1S/C82H147N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-69(104)67(102)74(57(46-91)113-79)116-82-71(106)76(63(98)54(43-88)110-82)118-78-60(84-49(4)93)65(100)73(56(45-90)112-78)115-81-70(105)75(62(97)53(42-87)109-81)117-77-59(83-48(3)92)64(99)72(55(44-89)111-77)114-80-68(103)66(101)61(96)52(41-86)108-80/h19-20,37,39,50-57,59-82,86-91,94,96-106H,5-18,21-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b20-19-,39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64+,65+,66-,67+,68?,69?,70?,71?,72+,73+,74+,75-,76-,77+,78-,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CF07 FXORGWWXTFLFMM-YJHFZJASSA-N MNXM23600 12-[5]-ladderane-dodecanoic acid C24H37O2 -1 357.5499 InChI=1S/C24H38O2/c25-19(26)11-9-7-5-3-1-2-4-6-8-10-15-14-18-20(15)24-22-17-13-12-16(17)21(22)23(18)24/h15-18,20-24H,1-14H2,(H,25,26)/p-1 [O-]C(=O)CCCCCCCCCCCC1CC2C1C1C3C4CCC4C3C21 lipidmaps:LMFA01140015 ZPDCFDULRXOVLT-UHFFFAOYSA-M MNXM23602 GalNAcbeta1-4(Galalpha1-3Galbeta1-4GlcNAcbeta1-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C74H133N3O33 0 1592.8481 InChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(86)42(77-50(87)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-99-71-61(96)59(94)65(48(37-82)104-71)107-74-63(98)68(66(49(38-83)105-74)108-69-51(75-40(3)84)56(91)53(88)44(33-78)100-69)110-70-52(76-41(4)85)57(92)64(47(36-81)103-70)106-73-62(97)67(55(90)46(35-80)102-73)109-72-60(95)58(93)54(89)45(34-79)101-72/h29,31,42-49,51-74,78-83,86,88-98H,5-28,30,32-39H2,1-4H3,(H,75,84)(H,76,85)(H,77,87)/b31-29+/t42-,43+,44?,45?,46?,47?,48?,49?,51?,52?,53-,54-,55-,56+,57+,58-,59+,60?,61?,62?,63?,64+,65+,66-,67-,68+,69-,70-,71+,72-,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AP01 QESZYUPEUKAXAE-GNTQGTFDSA-N MNXM23603 5-undecynoic acid C11H17O2 -1 181.252 InChI=1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-5,8-10H2,1H3,(H,12,13)/p-1 CCCCCC#CCCCC([O-])=O lipidmaps:LMFA01030613 UFVXTAPZDFGWBH-UHFFFAOYSA-M MNXM23604 5E,8E-decadienoic acid C10H15O2 -1 167.2254 InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-3,5-6H,4,7-9H2,1H3,(H,11,12)/p-1/b3-2+,6-5+ C\C=C\C\C=C\CCCC([O-])=O lipidmaps:LMFA01030212 QEIXPEPQEMBGFO-ZIMISOLQSA-M MNXM23605 GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C110H193N5O52 0 2417.7117 InChI=1S/C110H193N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(129)115-59(60(128)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-148-105-89(144)87(142)96(68(51-123)158-105)162-108-91(146)98(79(134)64(47-119)153-108)165-103-73(113-57(6)126)84(139)94(67(50-122)156-103)161-109-92(147)99(166-104-74(114-58(7)127)83(138)93(66(49-121)157-104)160-107-90(145)97(78(133)63(46-118)152-107)164-102-71(111-55(4)124)81(136)76(131)61(44-116)151-102)80(135)69(159-109)53-149-101-72(112-56(5)125)82(137)95(65(48-120)155-101)163-110-100(86(141)77(132)62(45-117)154-110)167-106-88(143)85(140)75(130)54(3)150-106/h22-23,40,42,54,59-69,71-110,116-123,128,130-147H,8-21,24-39,41,43-53H2,1-7H3,(H,111,124)(H,112,125)(H,113,126)(H,114,127)(H,115,129)/b23-22-,42-40+/t54?,59-,60+,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75+,76-,77-,78-,79-,80-,81+,82+,83+,84+,85?,86-,87+,88-,89?,90?,91?,92?,93+,94+,95+,96+,97-,98-,99-,100?,101+,102+,103-,104-,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EF07 OJQRSBVRNLMEHL-WODZJRECSA-N MNXM23606 1-(8-[5]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine C45H74NO7P 0 772.0453 InChI=1S/C45H74NO7P/c46-21-23-52-54(48,49)53-27-30(50-22-11-7-2-1-4-8-12-28-15-16-35-36(24-28)41-32-18-17-31(32)40(35)41)26-51-38(47)14-10-6-3-5-9-13-29-25-37-39(29)45-43-34-20-19-33(34)42(43)44(37)45/h28-37,39-45H,1-27,46H2,(H,48,49)/t28?,29?,30-,31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,42?,43?,44?,45?/m1/s1 [H][C@@](COC(=O)CCCCCCCC1CC2C1C1C3C4CCC4C3C21)(COP([O-])(=O)OCC[NH3+])OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGP02080002 MRHVMLZZGZNKID-PIAQRKNESA-N MNXM23607 5,7-Dimethoxy-8-prenylflavan C22H26O3 0 338.44 InChI=1S/C22H26O3/c1-15(2)10-11-17-20(23-3)14-21(24-4)18-12-13-19(25-22(17)18)16-8-6-5-7-9-16/h5-10,14,19H,11-13H2,1-4H3/t19-/m0/s1 COc1cc(OC)c2CC[C@H](Oc2c1CC=C(C)C)c1ccccc1 lipidmaps:LMPK12020255 RPTCPOYESVSHEY-IBGZPJMESA-N MNXM23608 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C99H173N4O45 -1 2139.4333 InChI=1S/C99H174N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(116)103-56(57(113)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-133-93-81(128)78(125)85(63(48-108)140-93)143-96-82(129)89(74(121)65(141-96)51-134-91-68(101-54(5)111)75(122)84(62(47-107)138-91)142-95-80(127)77(124)72(119)60(45-105)136-95)146-92-69(102-55(6)112)88(86(64(49-109)139-92)144-94-79(126)76(123)70(117)52(3)135-94)145-97-83(130)90(73(120)61(46-106)137-97)148-99(98(131)132)43-58(114)67(100-53(4)110)87(147-99)71(118)59(115)44-104/h21-22,39,41,52,56-65,67-97,104-109,113-115,117-130H,7-20,23-38,40,42-51H2,1-6H3,(H,100,110)(H,101,111)(H,102,112)(H,103,116)(H,131,132)/p-1/b22-21-,41-39+/t52?,56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,67+,68?,69?,70+,71+,72-,73-,74-,75+,76?,77-,78+,79-,80?,81?,82?,83?,84+,85+,86+,87?,88+,89-,90-,91+,92-,93+,94+,95-,96-,97-,99-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DN07 PMTPAFFQOYOKSP-QZNZAWICSA-M MNXM23609 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C82H148N2O32 0 1674.0467 InChI=1S/C82H148N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(92)84-51(52(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-105-78-69(102)66(99)72(56(46-88)111-78)112-81-71(104)76(63(96)55(45-87)108-81)116-82-70(103)75(62(95)54(44-86)109-82)115-77-59(83-50(4)90)74(114-79-67(100)64(97)60(93)49(3)106-79)73(57(47-89)110-77)113-80-68(101)65(98)61(94)53(43-85)107-80/h19-20,39,41,49,51-57,59-82,85-89,91,93-104H,5-18,21-38,40,42-48H2,1-4H3,(H,83,90)(H,84,92)/b20-19-,41-39+/t49?,51-,52+,53?,54?,55?,56?,57?,59?,60+,61-,62-,63-,64?,65-,66+,67-,68?,69?,70?,71?,72+,73+,74+,75-,76-,77-,78+,79+,80-,81-,82+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DF08 PQYROALRSXSOPK-PBMDYKQQSA-N MNXM23610 NeuAcalpha2-3Galbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C87H154N3O36 -1 1818.1527 InChI=1S/C87H155N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(102)90-53(54(99)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-115-82-71(109)70(108)75(61(49-96)120-82)121-83-72(110)78(67(105)58(46-93)117-83)123-81-64(89-52(4)98)76(66(104)57(45-92)116-81)122-84-73(111)79(68(106)59(47-94)118-84)124-85-74(112)80(69(107)60(48-95)119-85)126-87(86(113)114)43-55(100)63(88-51(3)97)77(125-87)65(103)56(101)44-91/h19-20,39,41,53-61,63-85,91-96,99-101,103-112H,5-18,21-38,40,42-50H2,1-4H3,(H,88,97)(H,89,98)(H,90,102)(H,113,114)/p-1/b20-19-,41-39+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65+,66+,67-,68-,69-,70+,71?,72?,73?,74?,75+,76+,77?,78-,79-,80-,81-,82+,83-,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DV08 SFFSNLAXYPSWFO-ZEFHCVJRSA-M MNXM23611 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C82H147N3O37 0 1767.0425 InChI=1S/C82H147N3O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(95)85-46(47(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-109-78-67(106)64(103)71(52(40-90)116-78)118-82-68(107)74(59(98)49(37-87)113-82)121-76-55(83-44(4)92)61(100)70(51(39-89)114-76)117-81-69(108)75(60(99)50(38-88)112-81)122-77-56(84-45(5)93)73(120-79-65(104)62(101)57(96)43(3)110-79)72(53(41-91)115-77)119-80-66(105)63(102)58(97)48(36-86)111-80/h32,34,43,46-53,55-82,86-91,94,96-108H,6-31,33,35-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,95)/b34-32+/t43?,46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57+,58-,59-,60-,61+,62?,63-,64+,65-,66?,67?,68?,69?,70+,71+,72+,73+,74-,75-,76-,77-,78+,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AS02 XMNIFGAKIPCVGW-AZONEYGISA-N MNXM23612 6-bromo-5,9-hexacosadienoic acid C26H46BrO2 -1 470.547 InChI=1S/C26H47BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(27)23-20-21-24-26(28)29/h17-18,23H,2-16,19-22,24H2,1H3,(H,28,29)/p-1/b18-17+,25-23- CCCCCCCCCCCCCCCC\C=C\CC\C(Br)=C\CCCC([O-])=O lipidmaps:LMFA01090016 IIPLCJVYXLOVIW-XHFMNYCASA-M MNXM23613 3-heptynoic acid C7H9O2 -1 125.1457 InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h2-3,6H2,1H3,(H,8,9)/p-1 CCCC#CCC([O-])=O lipidmaps:LMFA01030488 CVEHSFVOOYBVIX-UHFFFAOYSA-M MNXM23614 Pelargonidin 3-O-[2-O-(6-(E)-feruloyl-beta-D-glucopyranosyl)-6-O-(E)-caffeoyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside) C52H54O26 0 1094.9696 InChI=1S/C52H54O26/c1-69-33-15-23(3-11-29(33)57)5-13-39(60)70-20-36-41(62)44(65)47(68)51(76-36)78-49-45(66)42(63)37(21-71-38(59)12-4-22-2-10-28(56)30(58)14-22)77-52(49)74-34-18-27-31(72-48(34)24-6-8-25(54)9-7-24)16-26(55)17-32(27)73-50-46(67)43(64)40(61)35(19-53)75-50/h2-18,35-37,40-47,49-53,61-68H,19-21H2,1H3,(H4-,54,55,56,57,58,59,60)/t35?,36?,37?,40-,41-,42-,43+,44+,45+,46?,47?,49?,50-,51+,52-/m1/s1 COc1cc(\C=C\C(=O)OCC2O[C@@H](OC3[C@H](Oc4cc5c(O[C@@H]6OC(CO)[C@@H](O)[C@H](O)C6O)cc([O-])cc5[o+]c4-c4ccc(O)cc4)OC(COC(=O)\C=C\c4ccc(O)c(O)c4)[C@@H](O)[C@@H]3O)C(O)[C@@H](O)[C@@H]2O)ccc1O lipidmaps:LMPK12010073 RGYSDPXLNRDNJW-WZHUULHKSA-N MNXM23615 Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505AH00 MNXM23616 8,11,14,18-Eicosatetraynoic acid C20H27O2 -1 299.4277 InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14-19H2,1H3,(H,21,22)/p-1 CCCCCC#CCC#CCC#CCCCCCCC([O-])=O lipidmaps:LMFA01030692 QLLIWTBTVOPGCM-UHFFFAOYSA-M MNXM23617 Galalpha1-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C76H138N2O33 0 1607.9025 InChI=1S/C76H138N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-52(87)78-44(45(86)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)42-100-72-62(96)59(93)66(50(40-83)105-72)107-74-63(97)60(94)67(51(41-84)106-74)108-75-64(98)69(56(90)48(38-81)103-75)110-71-53(77-43(3)85)68(55(89)47(37-80)101-71)109-76-65(99)70(57(91)49(39-82)104-76)111-73-61(95)58(92)54(88)46(36-79)102-73/h32,34,44-51,53-76,79-84,86,88-99H,4-31,33,35-42H2,1-3H3,(H,77,85)(H,78,87)/b34-32+/t44-,45+,46?,47?,48?,49?,50?,51?,53?,54-,55-,56-,57-,58-,59+,60+,61?,62?,63?,64?,65?,66+,67-,68+,69-,70-,71-,72+,73+,74-,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BF03 HLZRKTIMHFWHQO-WVELAVSKSA-N MNXM23618 6-Oxo-5alpha-cholan-24-oic Acid C24H37O3 -1 373.5493 InChI=1S/C24H38O3/c1-15(7-10-22(26)27)17-8-9-18-16-14-21(25)20-6-4-5-12-23(20,2)19(16)11-13-24(17,18)3/h15-20H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16+,17-,18+,19+,20-,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010130 WIYCLWGXUJWTBW-CTICWCIZSA-M MNXM23619 3,7,11-trimethyl-dodecanoic acid C15H29O2 -1 241.3901 InChI=1S/C15H30O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h12-14H,5-11H2,1-4H3,(H,16,17)/p-1 CC(C)CCCC(C)CCCC(C)CC([O-])=O lipidmaps:LMFA01020248 XXCXRVNSUQAYMM-UHFFFAOYSA-M MNXM23620 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C88H159N3O37 0 1851.202 InChI=1S/C88H159N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)70(109)77(58(46-96)122-84)124-88-74(113)80(65(104)55(43-93)119-88)127-82-61(89-50(4)98)67(106)76(57(45-95)120-82)123-87-75(114)81(66(105)56(44-94)118-87)128-83-62(90-51(5)99)79(126-86-72(111)69(108)64(103)54(42-92)117-86)78(59(47-97)121-83)125-85-71(110)68(107)63(102)49(3)116-85/h38,40,49,52-59,61-88,92-97,100,102-114H,6-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b40-38+/t49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67+,68?,69-,70+,71-,72?,73?,74?,75?,76+,77+,78+,79+,80-,81-,82-,83-,84+,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CI05 BYLDWLSRUCLDJG-JZWGCJRZSA-N MNXM23621 Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505AW00 MNXM23622 Delphinidin 3-(6''-acetylglucoside) C23H21O13 -1 505.4056 InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p-1/t17?,19-,20?,21?,23-/m1/s1 CC(=O)OCC1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)C(O)C(O)[C@@H]1O lipidmaps:LMPK12010291 QPXIWIXIRHZIMM-WWQUNHJESA-M MNXM23623 GalNAcbeta1-3Galalpha1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C74H133N3O33 0 1592.8481 InChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(85)42(77-50(86)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-99-71-62(96)60(94)66(48(37-82)105-71)108-74-64(98)68(110-73-63(97)67(55(89)46(35-80)103-73)109-70-51(75-40(3)83)57(91)53(87)44(33-78)101-70)56(90)49(106-74)39-100-69-52(76-41(4)84)58(92)65(47(36-81)104-69)107-72-61(95)59(93)54(88)45(34-79)102-72/h29,31,42-49,51-74,78-82,85,87-98H,5-28,30,32-39H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b31-29+/t42-,43+,44?,45?,46?,47?,48?,49?,51?,52?,53-,54-,55-,56-,57+,58+,59-,60+,61?,62?,63?,64?,65+,66+,67-,68-,69+,70-,71+,72-,73+,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AK01 OWSIQOHHSJRYQP-XRXIEVMNSA-N MNXM23625 KDNalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C79H143N2O31 -1 1616.9761 InChI=1S/C79H144N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(91)81-50(51(88)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)48-103-75-66(98)65(97)70(57(47-86)107-75)109-76-67(99)71(62(94)54(44-83)104-76)110-74-59(80-49(3)87)64(96)69(56(46-85)106-74)108-77-68(100)73(63(95)55(45-84)105-77)112-79(78(101)102)42-52(89)60(92)72(111-79)61(93)53(90)43-82/h38,40,50-57,59-77,82-86,88-90,92-100H,4-37,39,41-48H2,1-3H3,(H,80,87)(H,81,91)(H,101,102)/p-1/b40-38+/t50-,51+,52?,53+,54?,55?,56?,57?,59?,60+,61+,62-,63-,64+,65+,66?,67?,68?,69+,70+,71-,72?,73-,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GE06 RVNNPDLINVQFGM-PGQHNAJQSA-M MNXM23626 3alpha,9alpha-Dihydroxy-11-oxo-5beta-cholan-24-oic Acid C24H37O5 -1 405.5481 InChI=1S/C24H38O5/c1-14(4-9-21(27)28)17-7-8-18-19-6-5-15-12-16(25)10-11-23(15,3)24(19,29)20(26)13-22(17,18)2/h14-19,25,29H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17-,18+,19+,22-,23+,24+/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3(O)C(=O)C[C@]12C lipidmaps:LMST04010291 UGIYNEUNLPMQNC-QLIMCPMHSA-M MNXM23627 2R-aminohexadecanoic acid C16H33NO2 0 271.4387 InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14,17H2,1H3,(H,18,19)/t15-/m1/s1 CCCCCCCCCCCCCC[C@@H]([NH3+])C([O-])=O lipidmaps:LMFA01100016 XELWBYCKQCNAGY-OAHLLOKOSA-N MNXM23628 Cyanidin 3-[6''-(4-glucosyl-p-coumaryl)sophoroside]-5-glucoside C48H56O28 0 1080.9414 InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)68-20-5-1-17(2-6-20)3-8-31(55)67-16-30-35(59)39(63)44(76-47-42(66)38(62)34(58)29(15-51)74-47)48(75-30)71-26-12-21-24(69-43(26)18-4-7-22(53)23(54)9-18)10-19(52)11-25(21)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54)/b8-3+/t27?,28?,29?,30?,32-,33-,34-,35-,36+,37+,38+,39?,40?,41?,42?,44-,45-,46-,47+,48-/m1/s1 OCC1O[C@@H](O[C@@H]2C(O)[C@H](O)C(COC(=O)\C=C\c3ccc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc3)O[C@H]2Oc2cc3c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010179 JSIMVXMJRFINRS-XVBRFHBBSA-N MNXM23629 Fucalpha2-3GlcNAcbeta1-6GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C74H133N3O32 0 1576.8487 InChI=1S/C74H133N3O32/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(84)43(77-50(85)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)38-98-72-61(94)59(92)64(47(36-80)103-72)107-73-62(95)60(93)65(48(37-81)104-73)108-74-63(96)67(56(89)46(35-79)102-74)109-71-51(75-41(4)82)57(90)54(87)49(105-71)39-99-70-52(76-42(5)83)66(55(88)45(34-78)101-70)106-68-58(91)53(86)40(3)100-69(68)97/h30,32,40,43-49,51-74,78-81,84,86-97H,6-29,31,33-39H2,1-5H3,(H,75,82)(H,76,83)(H,77,85)/b32-30+/t40?,43-,44+,45?,46?,47?,48?,49?,51?,52?,53+,54-,55+,56-,57+,58?,59+,60+,61?,62?,63?,64+,65-,66+,67-,68-,69+,70+,71-,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5NC(C)=O)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BH01 KKDQXRSVNLFQIG-NKBQECBESA-N MNXM23630 5,7,4'-Trihydroxy-2',3',5'-trimethoxyflavone C18H15O8 -1 359.3074 InChI=1S/C18H16O8/c1-23-14-6-9(17(24-2)18(25-3)16(14)22)12-7-11(21)15-10(20)4-8(19)5-13(15)26-12/h4-7,19-20,22H,1-3H3/p-1 COc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)c(OC)c(OC)c1O lipidmaps:LMPK12110952 KHVJWEFGGGAAEH-UHFFFAOYSA-M MNXM23631 9-OAc-NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C89H151N4O38 -3 1885.1569 InChI=1S/C89H154N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(107)93-56(57(102)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-122-82-75(113)74(112)77(65(49-97)124-82)125-83-76(114)81(71(109)62(46-94)123-83)131-89(86(119)120)45-60(105)69(92-54(5)100)80(130-89)73(111)64(48-96)127-88(85(117)118)44-59(104)68(91-53(4)99)79(129-88)72(110)63(47-95)126-87(84(115)116)43-58(103)67(90-52(3)98)78(128-87)70(108)61(106)51-121-55(6)101/h21-22,39,41,56-65,67-83,94-97,102-106,108-114H,7-20,23-38,40,42-51H2,1-6H3,(H,90,98)(H,91,99)(H,92,100)(H,93,107)(H,115,116)(H,117,118)(H,119,120)/p-3/b22-21-,41-39+/t56-,57+,58?,59?,60?,61+,62?,63+,64+,65?,67+,68+,69+,70+,71-,72+,73+,74+,75?,76?,77+,78?,79?,80?,81-,82+,83-,87+,88+,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)COC(C)=O)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BK07 VGWCPUAAUWNMAD-UBHVODHISA-K MNXM23632 2',6'-Dihydroxy-3'-(1-p-menthen-3-yl)-4'-methoxychalcone C26H29O4 -1 405.5066 InChI=1S/C26H30O4/c1-16(2)19-12-10-17(3)14-20(19)24-23(30-4)15-22(28)25(26(24)29)21(27)13-11-18-8-6-5-7-9-18/h5-9,11,13-16,19-20,28-29H,10,12H2,1-4H3/p-1/b13-11+ COc1cc(O)c(C(=O)\C=C\c2ccccc2)c([O-])c1C1C=C(C)CCC1C(C)C lipidmaps:LMPK12120241 HFZKMAAAZSRYAY-ACCUITESSA-M MNXM23633 2,6-nonadienoic acid C9H13O2 -1 153.1989 InChI=1S/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h3-4,7-8H,2,5-6H2,1H3,(H,10,11)/p-1/b4-3+,8-7+ CC\C=C\CC\C=C\C([O-])=O lipidmaps:LMFA01030447 VCXVRGHERCHZLW-DYWGDJMRSA-M MNXM23634 NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta1-6(GalNAcbeta1-3Galalpha1-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C101H176N5O46 -1 2196.4846 InChI=1S/C101H177N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(121)106-57(58(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-137-96-82(131)81(130)87(65(49-112)143-96)147-98-84(133)91(150-97-83(132)90(76(125)63(47-110)141-97)149-95-71(104-55(5)116)79(128)75(124)62(46-109)140-95)77(126)67(145-98)52-138-93-72(105-56(6)117)80(129)86(64(48-111)142-93)146-99-85(134)92(88(66(50-113)144-99)148-94-70(103-54(4)115)78(127)74(123)61(45-108)139-94)152-101(100(135)136)43-59(119)69(102-53(3)114)89(151-101)73(122)60(120)44-107/h21-22,39,41,57-67,69-99,107-113,118-120,122-134H,7-20,23-38,40,42-52H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,117)(H,106,121)(H,135,136)/p-1/b22-21-,41-39+/t57-,58+,59?,60+,61?,62?,63?,64?,65?,66?,67?,69+,70?,71?,72?,73+,74-,75-,76-,77-,78+,79+,80+,81+,82?,83?,84?,85?,86+,87+,88-,89?,90-,91-,92+,93+,94-,95-,96+,97-,98-,99-,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GX07 SYPOMSICTWRORQ-LGKPTFIOSA-M MNXM23635 3',4'-Dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2'''-(1-hydroxy-1-methylethyl)-furano-(4'',5'':6,5)favanone C26H28O7 0 452.4963 InChI=1S/C26H28O7/c1-13(2)6-8-15-23(31-5)16-11-21(26(3,4)30)33-25(16)22-19(29)12-20(32-24(15)22)14-7-9-17(27)18(28)10-14/h6-7,9-11,20,27-28,30H,8,12H2,1-5H3 COc1c(CC=C(C)C)c2OC(CC(=O)c2c2oc(cc12)C(C)(C)O)c1ccc(O)c(O)c1 lipidmaps:LMPK12140576 GNUVMQAGBJMMEC-UHFFFAOYSA-N MNXM23636 Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C66H122N2O23 0 1311.6745 InChI=1S/C66H122N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(75)68-44(45(74)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-84-64-58(82)56(80)61(49(41-72)88-64)90-66-59(83)62(53(77)47(39-70)86-66)91-63-51(67-43(3)73)54(78)60(48(40-71)87-63)89-65-57(81)55(79)52(76)46(38-69)85-65/h34,36,44-49,51-66,69-72,74,76-83H,4-33,35,37-42H2,1-3H3,(H,67,73)(H,68,75)/b36-34+/t44-,45+,46?,47?,48?,49?,51?,52-,53-,54+,55-,56+,57?,58?,59?,60+,61+,62-,63-,64+,65-,66-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AA04 JLBDZPFTKMOXJC-WJYCPBKXSA-N MNXM23637 5,2',5'-Trihydroxyflavone C15H10O5 0 270.2369 InChI=1S/C15H10O5/c16-8-4-5-10(17)9(6-8)14-7-12(19)15-11(18)2-1-3-13(15)20-14/h1-7,16-18H Oc1ccc(O)c(c1)-c1cc(=O)c2c(O)cccc2o1 lipidmaps:LMPK12110088 NAEHVPAKHDOTSP-UHFFFAOYSA-N MNXM23638 3,12-Dioxochola-1,4-dien-24-oic Acid C24H31O4 -1 383.5011 InChI=1S/C24H32O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h10-12,14,17-20H,4-9,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010281 SKRZWFVAMJNPNQ-ZITKWAPYSA-M MNXM23639 Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C76H138N2O28 0 1527.9055 InChI=1S/C76H138N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-73-65(94)63(92)68(55(46-83)102-73)103-75-67(96)71(61(90)54(45-82)100-75)106-76-66(95)70(60(89)53(44-81)101-76)105-72-57(77-48(3)84)69(59(88)52(43-80)98-72)104-74-64(93)62(91)58(87)51(42-79)99-74/h18-19,38,40,49-55,57-76,79-83,85,87-96H,4-17,20-37,39,41-47H2,1-3H3,(H,77,84)(H,78,86)/b19-18-,40-38+/t49-,50+,51?,52?,53?,54?,55?,57?,58-,59-,60-,61-,62-,63+,64?,65?,66?,67?,68+,69+,70-,71-,72-,73+,74-,75-,76+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DB08 XDUOVUAQCHBJCI-FUVAERBLSA-N MNXM23640 5,7,4'-Trihydroxy-8,3'-dimethoxyflavanone C17H16O7 0 332.3047 InChI=1S/C17H16O7/c1-22-14-5-8(3-4-9(14)18)13-7-11(20)15-10(19)6-12(21)16(23-2)17(15)24-13/h3-6,13,18-19,21H,7H2,1-2H3 COc1cc(ccc1O)C1CC(=O)c2c(O)cc(O)c(OC)c2O1 lipidmaps:LMPK12140672 SIBOXXWFOGWBSM-UHFFFAOYSA-N MNXM23641 3alpha-Hydroxy-15-oxo-5beta-chol-8-en-24-oic Acid C24H35O4 -1 387.5328 InChI=1S/C24H36O4/c1-14(4-7-21(27)28)19-13-20(26)22-17-6-5-15-12-16(25)8-10-23(15,2)18(17)9-11-24(19,22)3/h14-16,19,22,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,19-,22-,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC(=O)[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@]1([H])CC3 lipidmaps:LMST04010392 GJBRYWUZMHQTMU-CQOUQDOHSA-M MNXM23642 Cyanidin 3-(6''-p-coumarylsophoroside)-5-glucoside C42H46O23 0 918.8008 InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-4-7-21(47)22(48)9-17)61-42-39(65-41-37(57)34(54)31(51)27(14-44)63-41)35(55)32(52)28(64-42)15-58-29(49)8-3-16-1-5-18(45)6-2-16/h1-12,26-28,30-37,39-44,50-57H,13-15H2,(H3-,45,46,47,48,49)/t26?,27?,28?,30-,31-,32-,33+,34+,35?,36?,37?,39-,40-,41+,42-/m1/s1 OCC1O[C@@H](O[C@@H]2C(O)[C@H](O)C(COC(=O)\C=C\c3ccc(O)cc3)O[C@H]2Oc2cc3c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010175 XOEXPZWQKSJHLH-IMZIVLGBSA-N MNXM23643 12alpha-Hydroxy-3,6-dioxo-5beta-cholan-24-oic Acid C24H35O5 -1 403.5322 InChI=1S/C24H36O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13,15-19,21,27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,15+,16-,17+,18+,19+,21+,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC(=O)[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010432 QGYRJUPJNVRJRI-ZQJMWJCBSA-M MNXM23644 Galbeta1-4GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0504BD00 MNXM23645 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C76H140N2O27 0 1513.922 InChI=1S/C76H140N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-56(85)78-50(51(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-96-73-66(94)63(91)68(54(45-81)101-73)102-76-67(95)71(60(88)53(44-80)99-76)105-72-57(77-49(4)83)70(104-74-64(92)61(89)58(86)48(3)97-74)69(55(46-82)100-72)103-75-65(93)62(90)59(87)52(43-79)98-75/h39,41,48,50-55,57-76,79-82,84,86-95H,5-38,40,42-47H2,1-4H3,(H,77,83)(H,78,85)/b41-39+/t48?,50-,51+,52?,53?,54?,55?,57?,58+,59-,60-,61?,62-,63+,64-,65?,66?,67?,68+,69+,70+,71-,72-,73+,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AB06 SKUVLVBDCYPNDJ-OSGITGEESA-N MNXM23646 Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C60H111NO23 0 1214.5162 InChI=1S/C60H111NO23/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-44(67)61-38(39(66)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)37-77-57-51(74)48(71)54(42(35-64)80-57)82-59-52(75)49(72)55(43(36-65)81-59)83-60-53(76)56(46(69)41(34-63)79-60)84-58-50(73)47(70)45(68)40(33-62)78-58/h29,31,38-43,45-60,62-66,68-76H,3-28,30,32-37H2,1-2H3,(H,61,67)/b31-29+/t38-,39+,40?,41?,42?,43?,45-,46-,47-,48+,49+,50?,51?,52?,53?,54+,55-,56-,57+,58+,59-,60-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AL02 MMJYJFSUAXQLME-LIRJIIJCSA-N MNXM23648 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C90H161N3O36 0 1861.2398 InChI=1S/C90H161N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-62(102)93-55(56(101)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)50-116-86-76(114)73(111)78(60(48-97)123-86)124-89-77(115)81(68(106)58(46-95)120-89)127-85-64(92-54(6)100)80(79(61(49-98)122-85)125-87-74(112)71(109)65(103)51(3)117-87)126-90-83(129-88-75(113)72(110)66(104)52(4)118-88)82(69(107)59(47-96)121-90)128-84-63(91-53(5)99)70(108)67(105)57(45-94)119-84/h21-22,41,43,51-52,55-61,63-90,94-98,101,103-115H,7-20,23-40,42,44-50H2,1-6H3,(H,91,99)(H,92,100)(H,93,102)/b22-21-,43-41+/t51?,52?,55-,56+,57?,58?,59?,60?,61?,63?,64?,65+,66+,67-,68-,69-,70+,71?,72?,73+,74-,75-,76?,77?,78+,79+,80+,81-,82-,83?,84+,85-,86+,87+,88+,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AH08 VUCWMPCSLVWHTH-BIQHKVGOSA-N MNXM23649 Fucalpha1-2Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C72H131NO27 0 1442.801 InChI=1S/C72H131NO27/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(79)73-46(47(78)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-91-68-61(88)58(85)64(50(42-76)95-68)97-70-62(89)59(86)65(51(43-77)96-70)98-71-63(90)66(55(82)49(41-75)93-71)99-72-67(57(84)54(81)48(40-74)94-72)100-69-60(87)56(83)53(80)45(3)92-69/h18-19,36,38,45-51,53-72,74-78,80-90H,4-17,20-35,37,39-44H2,1-3H3,(H,73,79)/b19-18-,38-36+/t45?,46-,47+,48?,49?,50?,51?,53+,54-,55-,56?,57-,58+,59+,60-,61?,62?,63?,64+,65-,66-,67?,68+,69+,70-,71-,72+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AU07 ZTBVVXPAZXQENJ-JBUNBVOSSA-N MNXM23650 Galalpha1-3(Fucalpha1-2)Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C86H156N2O36 0 1794.1506 InChI=1S/C86H156N2O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(96)88-51(52(95)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-111-81-72(109)68(105)74(56(45-92)118-81)119-85-73(110)77(63(100)54(43-90)115-85)122-80-59(87-50(5)94)76(75(57(46-93)117-80)120-82-69(106)65(102)60(97)48(3)112-82)121-86-79(124-83-70(107)66(103)61(98)49(4)113-83)78(64(101)55(44-91)116-86)123-84-71(108)67(104)62(99)53(42-89)114-84/h38,40,48-49,51-57,59-86,89-93,95,97-110H,6-37,39,41-47H2,1-5H3,(H,87,94)(H,88,96)/b40-38+/t48?,49?,51-,52+,53?,54?,55?,56?,57?,59?,60+,61+,62-,63-,64-,65?,66?,67-,68+,69-,70-,71?,72?,73?,74+,75+,76+,77-,78-,79?,80-,81+,82+,83+,84+,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AG05 BHXHRBVXCYMWHA-JAHDPIADSA-N MNXM23651 5beta-Cholest-24-en-3alpha-ol C27H46O 0 386.6535 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-25,28H,6,8-17H2,1-5H3/t19-,20-,21-,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04030119 GVTVGGOAMMTPEH-KKFSNPNRSA-N MNXM23652 10-hydroxy-8E-Decene-2,4,6-triynoic acid C10H7O3 -1 175.1613 InChI=1S/C10H8O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,5,7,9H2,(H,12,13)/p-1 OCCCC#CC#CC#CC([O-])=O lipidmaps:LMFA01030714 XHUBNORIRAJQLO-UHFFFAOYSA-M MNXM23653 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C108H192N4O51 0 2362.6763 InChI=1S/C108H192N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(124)112-58(59(123)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)51-144-102-88(141)85(138)92(66(50-119)154-102)156-105-89(142)95(78(131)64(48-117)150-105)160-100-70(110-56(6)121)93(76(129)62(46-115)148-100)158-106-90(143)96(161-101-71(111-57(7)122)94(77(130)63(47-116)149-101)159-108-98(84(137)75(128)61(45-114)152-108)163-104-87(140)82(135)73(126)54(4)147-104)79(132)67(155-106)52-145-99-69(109-55(5)120)80(133)91(65(49-118)153-99)157-107-97(83(136)74(127)60(44-113)151-107)162-103-86(139)81(134)72(125)53(3)146-103/h40,42,53-54,58-67,69-108,113-119,123,125-143H,8-39,41,43-52H2,1-7H3,(H,109,120)(H,110,121)(H,111,122)(H,112,124)/b42-40+/t53?,54?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72+,73+,74-,75-,76+,77+,78-,79-,80+,81?,82?,83-,84-,85+,86-,87-,88?,89?,90?,91+,92+,93+,94+,95-,96-,97?,98?,99+,100-,101-,102+,103+,104+,105-,106-,107-,108-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BB05 MUDDVFWBPDTYNA-BKEKGWKUSA-N MNXM23654 8-methyl-undecanoic acid C12H23O2 -1 199.3104 InChI=1S/C12H24O2/c1-3-8-11(2)9-6-4-5-7-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/p-1 CCCC(C)CCCCCCC([O-])=O lipidmaps:LMFA01020058 AJMIXSSSARSTCI-UHFFFAOYSA-M MNXM23656 (3S)-3',7-dihydroxy-2',4',5',8-tetramethoxyisoflavan C19H22O7 0 362.3738 InChI=1S/C19H22O7/c1-22-14-8-12(17(23-2)15(21)19(14)25-4)11-7-10-5-6-13(20)18(24-3)16(10)26-9-11/h5-6,8,11,20-21H,7,9H2,1-4H3/t11-/m1/s1 COc1cc([C@H]2COc3c(C2)ccc(O)c3OC)c(OC)c(O)c1OC lipidmaps:LMPK12080002 WLBRDEZXTKMHFM-LLVKDONJSA-N MNXM23657 GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C54H100N2O18 0 1065.3744 InChI=1S/C54H100N2O18/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(61)37(56-42(62)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-69-53-48(67)46(65)51(40(33-58)71-53)74-54-49(68)47(66)50(41(34-59)72-54)73-52-43(55-36(3)60)45(64)44(63)39(32-57)70-52/h28,30,37-41,43-54,57-59,61,63-68H,4-27,29,31-35H2,1-3H3,(H,55,60)(H,56,62)/b30-28+/t37-,38+,39?,40?,41?,43?,44-,45+,46+,47+,48?,49?,50-,51+,52-,53+,54-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AA01 FYUKXZXCRJNQJV-FYFRVWDYSA-N MNXM23658 GalNAcbeta1-3Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C86H155N3O37 0 1823.1488 InChI=1S/C86H155N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(99)89-50(51(98)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-113-82-71(110)68(107)75(56(44-94)119-82)122-84-72(111)69(108)74(57(45-95)120-84)121-81-60(88-49(5)97)76(63(102)53(41-91)116-81)123-86-79(126-83-70(109)67(106)61(100)47(3)114-83)78(65(104)55(43-93)118-86)125-85-73(112)77(64(103)54(42-92)117-85)124-80-59(87-48(4)96)66(105)62(101)52(40-90)115-80/h36,38,47,50-57,59-86,90-95,98,100-112H,6-35,37,39-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,99)/b38-36+/t47?,50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61+,62-,63-,64-,65-,66+,67?,68+,69+,70-,71?,72?,73?,74-,75+,76+,77-,78-,79?,80-,81-,82+,83+,84-,85+,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AL04 PHFMTBMZNTXPGY-WJIMCDMQSA-N MNXM23659 5,3'-Dihydroxy-7,4'-dimethoxyisoflavone C17H14O6 0 314.2895 InChI=1S/C17H14O6/c1-21-10-6-13(19)16-15(7-10)23-8-11(17(16)20)9-3-4-14(22-2)12(18)5-9/h3-8,18-19H,1-2H3 COc1cc(O)c2c(c1)occ(-c1ccc(OC)c(O)c1)c2=O lipidmaps:LMPK12050357 RWRYIBYHFCNKHK-UHFFFAOYSA-N MNXM23660 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C106H183N5O49 -2 2311.5924 InChI=1S/C106H185N5O49/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(128)111-60(61(124)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-145-99-85(137)84(136)91(71(54-119)151-99)154-101-87(139)95(79(131)66(49-114)147-101)156-97-75(109-58(5)122)82(134)89(69(52-117)149-97)152-100-86(138)94(78(130)65(48-113)146-100)155-98-76(110-59(6)123)83(135)90(70(53-118)150-98)153-102-88(140)96(80(132)67(50-115)148-102)160-106(104(143)144)46-63(126)74(108-57(4)121)93(159-106)81(133)68(51-116)157-105(103(141)142)45-62(125)73(107-56(3)120)92(158-105)77(129)64(127)47-112/h21-22,41,43,60-71,73-102,112-119,124-127,129-140H,7-20,23-40,42,44-55H2,1-6H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,128)(H,141,142)(H,143,144)/p-2/b22-21-,43-41+/t60-,61+,62?,63?,64+,65?,66?,67?,68+,69?,70?,71?,73+,74+,75?,76?,77+,78-,79-,80-,81+,82+,83+,84+,85?,86?,87?,88?,89+,90+,91+,92?,93?,94-,95-,96-,97-,98-,99+,100-,101-,102-,105+,106-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@@H](CO)O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GB08 PRXXIAHSKKXMKW-HVSWRKRTSA-L MNXM23661 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C86H150N4O39 -2 1864.1157 InChI=1S/C86H152N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(104)90-50(51(99)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-118-80-70(111)68(109)74(57(43-94)121-80)125-81-71(112)69(110)73(58(44-95)122-81)124-79-63(89-49(5)98)75(67(108)59(123-79)46-119-85(83(114)115)38-52(100)61(87-47(3)96)76(127-85)64(105)54(102)40-91)126-82-72(113)78(66(107)56(42-93)120-82)129-86(84(116)117)39-53(101)62(88-48(4)97)77(128-86)65(106)55(103)41-92/h34,36,50-59,61-82,91-95,99-103,105-113H,6-33,35,37-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,104)(H,114,115)(H,116,117)/p-2/b36-34+/t50-,51+,52?,53?,54+,55+,56?,57?,58?,59?,61+,62+,63?,64+,65+,66-,67-,68+,69+,70?,71?,72?,73-,74+,75+,76?,77?,78-,79-,80+,81-,82-,85+,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BA03 BYEKWOLBEAXTCP-PZUGOSMHSA-L MNXM23662 Galbeta1-4GlcNAcbeta1-6GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C78H141N3O33 0 1648.9544 InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(90)81-46(47(89)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-103-75-66(100)63(97)70(51(40-85)108-75)112-77-67(101)64(98)71(52(41-86)109-77)113-78-68(102)72(59(93)49(38-83)106-78)114-74-55(79-44(3)87)60(94)58(92)53(110-74)43-104-73-56(80-45(4)88)61(95)69(50(39-84)107-73)111-76-65(99)62(96)57(91)48(37-82)105-76/h33,35,46-53,55-78,82-86,89,91-102H,5-32,34,36-43H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b35-33+/t46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57-,58-,59-,60+,61+,62-,63+,64+,65?,66?,67?,68?,69+,70+,71-,72-,73+,74-,75+,76-,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BG03 PMFUTRCIJBOSDE-VGXVULLTSA-N MNXM23664 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C91H159N4O45 -1 2029.2365 InChI=1S/C91H160N4O45/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(105)48(95-58(108)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-125-85-73(120)70(117)77(55(40-100)132-85)135-88-74(121)81(66(113)57(133-88)43-126-83-60(93-46(5)103)67(114)76(54(39-99)130-83)134-87-72(119)69(116)64(111)52(37-97)128-87)138-84-61(94-47(6)104)80(78(56(41-101)131-84)136-86-71(118)68(115)62(109)44(3)127-86)137-89-75(122)82(65(112)53(38-98)129-89)140-91(90(123)124)35-50(106)59(92-45(4)102)79(139-91)63(110)51(107)36-96/h31,33,44,48-57,59-89,96-101,105-107,109-122H,7-30,32,34-43H2,1-6H3,(H,92,102)(H,93,103)(H,94,104)(H,95,108)(H,123,124)/p-1/b33-31+/t44?,48-,49+,50?,51+,52?,53?,54?,55?,56?,57?,59+,60?,61?,62+,63+,64-,65-,66-,67+,68?,69-,70+,71-,72?,73?,74?,75?,76+,77+,78+,79?,80+,81-,82-,83+,84-,85+,86+,87-,88-,89-,91-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DN01 PGLCHASPLMXQOP-AHBHQPLVSA-M MNXM23665 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C118H208N6O57 0 2622.9201 InChI=1S/C118H208N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(140)124-62(63(139)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)54-160-113-95(156)93(154)102(72(53-133)171-113)175-116-97(158)104(84(145)67(48-128)166-116)178-111-78(122-60(7)137)90(151)100(70(51-131)169-111)174-117-98(159)105(86(147)73(172-117)55-161-108-77(121-59(6)136)89(150)99(69(50-130)168-108)173-115-96(157)103(83(144)66(47-127)165-115)177-109-75(119-57(4)134)87(148)81(142)64(45-125)163-109)179-112-79(123-61(8)138)91(152)101(71(52-132)170-112)176-118-107(181-114-94(155)92(153)80(141)56(3)162-114)106(85(146)68(49-129)167-118)180-110-76(120-58(5)135)88(149)82(143)65(46-126)164-110/h41,43,56,62-73,75-118,125-133,139,141-159H,9-40,42,44-55H2,1-8H3,(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,123,138)(H,124,140)/b43-41+/t56?,62-,63+,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,75?,76?,77?,78?,79?,80+,81-,82-,83-,84-,85-,86-,87+,88+,89+,90+,91+,92?,93+,94-,95?,96?,97?,98?,99+,100+,101+,102+,103-,104-,105-,106-,107?,108+,109-,110-,111-,112-,113+,114+,115-,116-,117-,118-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DY05 GXKBQPFWFANACO-DYZBJKPWSA-N MNXM23666 Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C82H148N2O37 0 1754.0437 InChI=1S/C82H148N2O37/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(93)84-46(47(92)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-108-77-67(105)64(102)70(53(42-90)115-77)116-80-69(107)73(60(98)51(40-88)112-80)119-81-68(106)72(59(97)50(39-87)113-81)118-76-55(83-45(4)91)71(58(96)49(38-86)110-76)117-82-75(121-78-65(103)62(100)56(94)44(3)109-78)74(61(99)52(41-89)114-82)120-79-66(104)63(101)57(95)48(37-85)111-79/h33,35,44,46-53,55-82,85-90,92,94-107H,5-32,34,36-43H2,1-4H3,(H,83,91)(H,84,93)/b35-33+/t44?,46-,47+,48?,49?,50?,51?,52?,53?,55?,56+,57-,58-,59-,60-,61-,62?,63-,64+,65-,66?,67?,68?,69?,70+,71+,72-,73-,74-,75?,76-,77+,78+,79+,80-,81+,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DL03 XDCIHUBDTCFQAQ-ZCBBLTTRSA-N MNXM23667 18-methyl-5Z,8Z,11Z,14Z-nonadecatetraenoic acid C20H31O2 -1 303.4595 InChI=1S/C20H32O2/c1-19(2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(21)22/h4-7,10-13,19H,3,8-9,14-18H2,1-2H3,(H,21,22)/p-1/b6-4-,7-5-,12-10-,13-11- CC(C)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O lipidmaps:LMFA01020222 RYZDSXURMZIIOO-XBOCNYGYSA-M MNXM23668 GlcNAcbeta1-6GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C78H143N3O28 0 1570.9733 InChI=1S/C78H143N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(89)81-51(52(88)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-100-76-68(97)66(95)71(55(45-84)104-76)107-77-69(98)67(96)72(56(46-85)105-77)108-78-70(99)73(63(92)54(44-83)103-78)109-75-60(80-50(4)87)65(94)62(91)57(106-75)48-101-74-59(79-49(3)86)64(93)61(90)53(43-82)102-74/h39,41,51-57,59-78,82-85,88,90-99H,5-38,40,42-48H2,1-4H3,(H,79,86)(H,80,87)(H,81,89)/b41-39+/t51-,52+,53?,54?,55?,56?,57?,59?,60?,61+,62-,63-,64+,65+,66+,67+,68?,69?,70?,71+,72-,73-,74+,75-,76+,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BD06 ZJNKCMYNIMLLMH-ZDMDVJJKSA-N MNXM23669 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(Fucalpha1-3GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C101H179N4O44 -1 2153.5029 InChI=1S/C101H180N4O44/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-68(117)105-59(60(114)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)52-134-95-83(129)80(126)86(65(50-109)141-95)143-98-84(130)91(77(123)67(142-98)53-135-93-70(103-57(6)112)88(75(121)63(48-107)138-93)145-97-82(128)79(125)73(119)55(4)137-97)147-94-71(104-58(7)113)90(87(66(51-110)140-94)144-96-81(127)78(124)72(118)54(3)136-96)146-99-85(131)92(76(122)64(49-108)139-99)149-101(100(132)133)46-61(115)69(102-56(5)111)89(148-101)74(120)62(116)47-106/h42,44,54-55,59-67,69-99,106-110,114-116,118-131H,8-41,43,45-53H2,1-7H3,(H,102,111)(H,103,112)(H,104,113)(H,105,117)(H,132,133)/p-1/b44-42+/t54?,55?,59-,60+,61?,62+,63?,64?,65?,66?,67?,69+,70?,71?,72+,73+,74+,75+,76-,77-,78?,79?,80+,81-,82-,83?,84?,85?,86+,87+,88+,89?,90+,91-,92-,93+,94-,95+,96+,97+,98-,99-,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DX06 IBEHODSDBHJGIS-ZYQVBSPBSA-M MNXM23670 3-hydroxy-tridecanoic acid C13H25O3 -1 229.3363 InChI=1S/C13H26O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h12,14H,2-11H2,1H3,(H,15,16)/p-1 CCCCCCCCCCC(O)CC([O-])=O lipidmaps:LMFA01050172 CWSNHZHHWHLJIM-UHFFFAOYSA-M MNXM23671 1-(6-[3]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine C46H78NO7P 0 788.0878 InChI=1S/C46H78NO7P/c1-47(2,3)24-26-53-55(49,50)54-30-33(29-52-42(48)15-11-8-10-14-32-17-19-39-41(28-32)46-37-23-21-35(37)44(39)46)51-25-12-7-5-4-6-9-13-31-16-18-38-40(27-31)45-36-22-20-34(36)43(38)45/h31-41,43-46H,4-30H2,1-3H3/t31?,32?,33-,34?,35?,36?,37?,38?,39?,40?,41?,43?,44?,45?,46?/m1/s1 [H][C@@](COC(=O)CCCCCC1CCC2C(C1)C1C3CCC3C21)(COP([O-])(=O)OCC[N+](C)(C)C)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGP01080003 TXHQKABDMABERL-HACJNBTNSA-N MNXM23672 5,2',3'-Trihydroxy-3,7,8-trimethoxyflavone C18H16O8 0 360.3148 InChI=1S/C18H16O8/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,19-21H,1-3H3 COc1cc(O)c2c(oc(-c3cccc(O)c3O)c(OC)c2=O)c1OC lipidmaps:LMPK12113070 KUONMAVDKWYILZ-UHFFFAOYSA-N MNXM23673 Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C90H163N3O37 0 1879.2551 InChI=1S/C90H163N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)72(111)79(60(48-98)124-86)126-89-76(115)83(68(107)57(45-95)120-89)130-85-64(92-53(5)101)81(128-87-73(112)70(109)65(104)51(3)118-87)80(61(49-99)123-85)127-90-77(116)82(67(106)58(46-96)121-90)129-84-63(91-52(4)100)69(108)78(59(47-97)122-84)125-88-74(113)71(110)66(105)56(44-94)119-88/h40,42,51,54-61,63-90,94-99,102,104-116H,6-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b42-40+/t51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66-,67-,68-,69+,70?,71-,72+,73-,74?,75?,76?,77?,78+,79+,80+,81+,82-,83-,84-,85-,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AV06 FJDXQNOURNBTIH-CRSRSPECSA-N MNXM23674 Petunidin 3-(6''-malonylglucoside) C25H23O15 -1 563.4417 InChI=1S/C25H24O15/c1-36-15-3-9(2-13(28)20(15)32)24-16(6-11-12(27)4-10(26)5-14(11)38-24)39-25-23(35)22(34)21(33)17(40-25)8-37-19(31)7-18(29)30/h2-6,17,21-23,25,33-35H,7-8H2,1H3,(H4-,26,27,28,29,30,32)/p-1/t17?,21-,22?,23?,25-/m1/s1 COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1OC(COC(=O)CC([O-])=O)[C@@H](O)C(O)C1O lipidmaps:LMPK12010357 IAXXCVQRJLGMLV-FYICTSTQSA-M MNXM23675 NeuAcalpha2-6GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C73H132N3O26 -1 1467.8342 InChI=1S/C73H133N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(85)76-49(50(82)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-95-70-64(91)62(89)67(53(43-78)97-70)101-71-65(92)63(90)66(54(44-79)98-71)100-69-58(75-48(4)81)61(88)60(87)55(99-69)46-96-73(72(93)94)41-51(83)57(74-47(3)80)68(102-73)59(86)52(84)42-77/h37,39,49-55,57-71,77-79,82-84,86-92H,5-36,38,40-46H2,1-4H3,(H,74,80)(H,75,81)(H,76,85)(H,93,94)/p-1/b39-37+/t49-,50+,51?,52+,53?,54?,55?,57+,58?,59+,60-,61+,62+,63+,64?,65?,66-,67+,68?,69-,70+,71-,73+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EK05 TVFXUGPULJMCPZ-KPUVNLHGSA-M MNXM23676 5-methyl-octanoic acid C9H17O2 -1 157.2306 InChI=1S/C9H18O2/c1-3-5-8(2)6-4-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/p-1 CCCC(C)CCCC([O-])=O lipidmaps:LMFA01020245 GTKYBNNWJGLBNE-UHFFFAOYSA-M MNXM23677 GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C62H114N2O18 0 1175.5712 InChI=1S/C62H114N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-50(70)64-45(46(69)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-77-61-56(75)54(73)59(48(41-66)79-61)82-62-57(76)55(74)58(49(42-67)80-62)81-60-51(63-44(3)68)53(72)52(71)47(40-65)78-60/h18-19,36,38,45-49,51-62,65-67,69,71-76H,4-17,20-35,37,39-43H2,1-3H3,(H,63,68)(H,64,70)/b19-18-,38-36+/t45-,46+,47?,48?,49?,51?,52-,53+,54+,55+,56?,57?,58-,59+,60-,61+,62-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AA07 FTTSKPNEBSLOLQ-DKOHBVGZSA-N MNXM23678 7,8,4'-Trihydroxyflavanone C15H12O5 0 272.2528 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(18)10-5-6-11(17)14(19)15(10)20-13/h1-6,13,16-17,19H,7H2 Oc1ccc(cc1)C1CC(=O)c2ccc(O)c(O)c2O1 lipidmaps:LMPK12140091 IXQZKAVXZDCYDY-UHFFFAOYSA-N MNXM23679 3alpha,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholestan-26-oic acid C27H45O6 -1 465.6431 InChI=1S/C27H46O6/c1-14(6-5-7-15(2)25(32)33)17-8-9-18-22-19(13-21(29)27(17,18)4)26(3)11-10-16(28)12-20(26)23(30)24(22)31/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/p-1/t14-,15?,16-,17-,18+,19+,20+,21+,22+,23-,24+,26-,27-/m1/s1 [H][C@@](C)(CCCC(C)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030071 RVAJJSHFHVWNHR-DQWVOGGRSA-M MNXM23681 Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside) C51H52O25 0 1064.9436 InChI=1S/C51H52O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-6-10-26(54)11-7-24)72-51-48(44(65)41(62)36(75-51)21-69-37(58)13-4-22-1-8-25(53)9-2-22)76-50-46(67)43(64)40(61)35(74-50)20-68-38(59)14-5-23-3-12-29(56)30(57)15-23/h1-18,34-36,39-46,48-52,60-67H,19-21H2,(H4-,53,54,55,56,57,58,59)/t34?,35?,36?,39-,40-,41-,42+,43+,44+,45?,46?,48?,49-,50+,51-/m1/s1 OCC1O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)C4O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)C4O)cc23)-c2ccc(O)cc2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010075 NXQRKXWUDSNQGA-VHIAIDHDSA-N MNXM23682 3',4'-Methylenedioxy-2,4,6,beta-tetramethoxychalcone C20H20O7 0 372.3686 InChI=1S/C20H20O7/c1-22-13-8-17(23-2)20(18(9-13)24-3)19(25-4)10-14(21)12-5-6-15-16(7-12)27-11-26-15/h5-10H,11H2,1-4H3/b19-10- CO\C(=C/C(=O)c1ccc2OCOc2c1)c1c(OC)cc(OC)cc1OC lipidmaps:LMPK12120404 ITIDHIOFTQUBBQ-GRSHGNNSSA-N MNXM23683 Hexanoyl-[acp] C6H11OSR 0 CCCCCC(=O)S[*] chebi:5704 MNXM23684 17-octadecene-9,11-diynoic acid C18H25O2 -1 273.3904 InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2H,1,3-6,11-17H2,(H,19,20)/p-1 [O-]C(=O)CCCCCCCC#CC#CCCCCC=C lipidmaps:LMFA01030558 OASRDXXKKGHDJZ-UHFFFAOYSA-M MNXM23685 Tridecanal C13H26O 0 198.3449 InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3 CCCCCCCCCCCCC=O chebi:89816 BGEHHAVMRVXCGR-UHFFFAOYSA-N MNXM23687 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C92H162N4O39 -2 1948.2752 InChI=1S/C92H164N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(110)96-56(57(105)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-124-86-76(117)75(116)79(64(50-101)128-86)130-87-77(118)83(72(113)62(48-99)126-87)132-85-69(95-55(5)104)80(74(115)65(129-85)52-125-91(89(120)121)44-58(106)67(93-53(3)102)81(133-91)70(111)60(108)46-97)131-88-78(119)84(73(114)63(49-100)127-88)135-92(90(122)123)45-59(107)68(94-54(4)103)82(134-92)71(112)61(109)47-98/h40,42,56-65,67-88,97-101,105-109,111-119H,6-39,41,43-52H2,1-5H3,(H,93,102)(H,94,103)(H,95,104)(H,96,110)(H,120,121)(H,122,123)/p-2/b42-40+/t56-,57+,58?,59?,60+,61+,62?,63?,64?,65?,67+,68+,69?,70+,71+,72-,73-,74+,75+,76?,77?,78?,79+,80+,81?,82?,83-,84-,85-,86+,87-,88-,91+,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DU06 FXQLZKOIRCNZCF-UXHMGVNOSA-L MNXM23688 (2S)-5,7,4'-Trihydroxy-6-(1,1-dimethylallyl)flavanone C20H20O5 0 340.3698 InChI=1S/C20H20O5/c1-4-20(2,3)18-14(23)10-16-17(19(18)24)13(22)9-15(25-16)11-5-7-12(21)8-6-11/h4-8,10,15,21,23-24H,1,9H2,2-3H3/t15-/m0/s1 CC(C)(C=C)c1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1 lipidmaps:LMPK12140296 GKOWEQNADRJYIA-HNNXBMFYSA-N MNXM23689 2',6'-Dihydroxy-4'-methoxy-3'-(2-hydroxybenzyl)dihydrochalcone C23H22O5 0 378.4178 InChI=1S/C23H22O5/c1-28-21-14-20(26)22(19(25)12-11-15-7-3-2-4-8-15)23(27)17(21)13-16-9-5-6-10-18(16)24/h2-10,14,24,26-27H,11-13H2,1H3 COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1Cc1ccccc1O lipidmaps:LMPK12120480 JTSWCJCEJKEHGN-UHFFFAOYSA-N MNXM23690 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505DS00 MNXM23691 GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C75H136N3O27 -1 1511.8868 InChI=1S/C75H137N3O27/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-57(88)77-50(51(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)48-98-72-65(94)64(93)67(55(45-81)100-72)102-73-66(95)70(68(56(46-82)101-73)103-71-60(76-49(3)84)63(92)62(91)54(44-80)99-71)105-75(74(96)97)42-52(86)59(78-58(89)47-83)69(104-75)61(90)53(87)43-79/h38,40,50-56,59-73,79-83,85-87,90-95H,4-37,39,41-48H2,1-3H3,(H,76,84)(H,77,88)(H,78,89)(H,96,97)/p-1/b40-38+/t50-,51+,52?,53+,54?,55?,56?,59+,60?,61+,62-,63+,64+,65?,66?,67+,68-,69?,70+,71-,72+,73-,75-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CI06 QUHZMDMFYCGHAZ-BQTJEYMASA-M MNXM23692 7,7-dimethyl-5Z,8Z,11Z-eicosatrienoic acid C22H37O2 -1 333.5285 InChI=1S/C22H38O2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22(2,3)20-17-14-15-18-21(23)24/h11-12,16-17,19-20H,4-10,13-15,18H2,1-3H3,(H,23,24)/p-1/b12-11-,19-16-,20-17- CCCCCCCC\C=C/C\C=C/C(C)(C)\C=C/CCCC([O-])=O lipidmaps:LMFA01020254 RGQNMNYABSHTAV-WLNGKNCPSA-M MNXM23693 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C89H159N4O36 -1 1861.2205 InChI=1S/C89H160N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(104)93-55(56(101)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-118-85-77(114)75(112)80(61(48-97)123-85)127-87-78(115)82(71(108)62(124-87)50-119-83-66(91-53(4)99)72(109)69(106)59(46-95)121-83)128-84-67(92-54(5)100)73(110)79(60(47-96)122-84)126-86-76(113)74(111)70(107)63(125-86)51-120-89(88(116)117)44-57(102)65(90-52(3)98)81(129-89)68(105)58(103)45-94/h40,42,55-63,65-87,94-97,101-103,105-115H,6-39,41,43-51H2,1-5H3,(H,90,98)(H,91,99)(H,92,100)(H,93,104)(H,116,117)/p-1/b42-40+/t55-,56+,57?,58+,59?,60?,61?,62?,63?,65+,66?,67?,68+,69+,70-,71-,72+,73+,74-,75+,76?,77?,78?,79+,80+,81?,82-,83+,84-,85+,86-,87-,89+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FD06 VLIURGLHLUPLRA-BTDKECTMSA-M MNXM23694 4,7-decadienal C10H16O 0 152.2334 InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-7,10H,2,5,8-9H2,1H3/b4-3+,7-6+ [H]C(=O)CC\C=C\C\C=C\CC lipidmaps:LMFA06000059 MZLGFRRNMCCNBB-FZWLCVONSA-N MNXM23696 Pelargonidin 3-p-coumarylglucoside C30H26O12 0 578.5202 InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)41-23-13-20-21(34)11-19(33)12-22(20)40-29(23)16-4-8-18(32)9-5-16/h1-13,24,26-28,30,36-38H,14H2,(H3-,31,32,33,34,35)/t24?,26-,27?,28?,30-/m1/s1 O[C@@H]1C(COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)cc2)C(O)C1O lipidmaps:LMPK12010031 VZPBBOAZFCREMQ-RYHKZSCWSA-N MNXM23697 Galbeta1-4GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C82H147N3O33 0 1703.0449 InChI=1S/C82H147N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-69(104)66(101)74(56(45-90)112-79)116-81-70(105)67(102)73(57(46-91)113-81)114-78-60(84-49(4)93)75(62(97)53(42-87)108-78)117-82-71(106)76(63(98)54(43-88)110-82)118-77-59(83-48(3)92)64(99)72(55(44-89)111-77)115-80-68(103)65(100)61(96)52(41-86)109-80/h19-20,37,39,50-57,59-82,86-91,94,96-106H,5-18,21-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b20-19-,39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64+,65-,66+,67+,68?,69?,70?,71?,72-,73-,74+,75+,76-,77-,78-,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AD07 INJIEHCTGLAUEU-VGLJDFJASA-N MNXM23698 7-Hydroxy-5,8,2'-trimethoxyflavone C18H15O6 -1 327.3086 InChI=1S/C18H16O6/c1-21-13-7-5-4-6-10(13)14-8-11(19)16-15(22-2)9-12(20)17(23-3)18(16)24-14/h4-9,20H,1-3H3/p-1 COc1ccccc1-c1cc(=O)c2c(OC)cc([O-])c(OC)c2o1 lipidmaps:LMPK12111306 KUGNLDQXJCOXDB-UHFFFAOYSA-M MNXM23699 Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C80H145NO38 0 1728.9912 InChI=1S/C80H145NO38/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-52(90)81-43(44(89)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)42-106-74-62(100)59(97)68(50(40-87)112-74)114-76-63(101)60(98)69(51(41-88)113-76)115-77-64(102)71(55(93)46(36-83)108-77)117-79-66(104)73(57(95)48(38-85)110-79)119-80-67(105)72(56(94)49(39-86)111-80)118-78-65(103)70(54(92)47(37-84)109-78)116-75-61(99)58(96)53(91)45(35-82)107-75/h31,33,43-51,53-80,82-89,91-105H,3-30,32,34-42H2,1-2H3,(H,81,90)/b33-31+/t43-,44+,45?,46?,47?,48?,49?,50?,51?,53-,54-,55-,56-,57-,58-,59+,60+,61?,62?,63?,64?,65?,66?,67?,68+,69-,70-,71-,72-,73-,74+,75+,76-,77-,78+,79+,80+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AW03 CEDSDHDMUUAROA-XSUQRGBASA-N MNXM23700 KDNalpha2-3Galbeta1-3(KDNalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C86H150N2O39 -2 1836.1023 InChI=1S/C86H152N2O39/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-60(100)88-50(51(95)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)47-116-80-70(109)68(107)74(57(45-92)119-80)123-81-71(110)69(108)73(58(46-93)120-81)122-79-61(87-49(3)94)75(67(106)59(121-79)48-117-85(83(112)113)40-52(96)62(101)76(125-85)64(103)54(98)42-89)124-82-72(111)78(66(105)56(44-91)118-82)127-86(84(114)115)41-53(97)63(102)77(126-86)65(104)55(99)43-90/h18-19,36,38,50-59,61-82,89-93,95-99,101-111H,4-17,20-35,37,39-48H2,1-3H3,(H,87,94)(H,88,100)(H,112,113)(H,114,115)/p-2/b19-18-,38-36+/t50-,51+,52?,53?,54+,55+,56?,57?,58?,59?,61?,62+,63+,64+,65+,66-,67-,68+,69+,70?,71?,72?,73-,74+,75+,76?,77?,78-,79-,80+,81-,82-,85+,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DI07 DVTZEFKOCAXDGQ-VWEYDFCYSA-L MNXM23701 Galalpha1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C74H134N2O28 0 1499.8524 InChI=1S/C74H134N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(83)76-47(48(82)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-95-71-65(93)62(90)68(52(43-80)100-71)103-74-66(94)69(104-73-64(92)61(89)57(85)50(41-78)98-73)58(86)53(101-74)45-96-70-55(75-46(3)81)59(87)67(51(42-79)99-70)102-72-63(91)60(88)56(84)49(40-77)97-72/h18-19,36,38,47-53,55-74,77-80,82,84-94H,4-17,20-35,37,39-45H2,1-3H3,(H,75,81)(H,76,83)/b19-18-,38-36+/t47-,48+,49?,50?,51?,52?,53?,55?,56-,57-,58-,59+,60-,61-,62+,63?,64?,65?,66?,67+,68+,69-,70+,71+,72-,73+,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AN07 MOEAVSITAGIGRV-XMEQHEMDSA-N MNXM23702 Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C98H175N3O45 0 2115.4312 InChI=1S/C98H175N3O45/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-62(111)101-54(55(110)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)48-129-92-79(126)75(122)82(59(45-105)138-92)139-96-80(127)87(69(116)57(43-103)133-96)144-90-63(99-52(6)108)85(142-93-76(123)71(118)65(112)49(3)130-93)83(60(46-106)136-90)140-97-81(128)88(70(117)58(44-104)134-97)145-91-64(100-53(7)109)86(143-94-77(124)72(119)66(113)50(4)131-94)84(61(47-107)137-91)141-98-89(74(121)68(115)56(42-102)135-98)146-95-78(125)73(120)67(114)51(5)132-95/h38,40,49-51,54-61,63-98,102-107,110,112-128H,8-37,39,41-48H2,1-7H3,(H,99,108)(H,100,109)(H,101,111)/b40-38+/t49?,50?,51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66+,67+,68-,69-,70-,71?,72?,73?,74-,75+,76-,77-,78-,79?,80?,81?,82+,83+,84+,85+,86+,87-,88-,89?,90-,91-,92+,93+,94+,95+,96-,97-,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BA04 IRBVIZKXALLZAS-MVLCEBNTSA-N MNXM23704 GalNAcbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C76H139N3O28 0 1542.9202 InChI=1S/C76H139N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(88)79-49(50(87)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-98-74-65(95)63(93)68(54(44-83)102-74)104-75-66(96)64(94)69(55(45-84)103-75)105-76-67(97)71(61(91)53(43-82)101-76)107-73-58(78-48(4)86)70(60(90)52(42-81)100-73)106-72-57(77-47(3)85)62(92)59(89)51(41-80)99-72/h37,39,49-55,57-76,80-84,87,89-97H,5-36,38,40-46H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b39-37+/t49-,50+,51?,52?,53?,54?,55?,57?,58?,59-,60-,61-,62+,63+,64+,65?,66?,67?,68+,69-,70+,71-,72-,73-,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AD05 QDCGYRUSVJCLNF-VWAYGYSBSA-N MNXM23705 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C95H162N5O47 -3 2126.3097 InChI=1S/C95H165N5O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(118)100-52(53(111)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-134-87-75(125)74(124)78(61(44-105)137-87)140-89-77(127)85(147-95(92(132)133)39-56(114)67(98-50(5)109)83(145-95)71(121)59(117)42-103)79(62(45-106)138-89)141-86-68(99-51(6)110)80(73(123)63(139-86)47-135-93(90(128)129)37-54(112)65(96-48(3)107)81(143-93)69(119)57(115)40-101)142-88-76(126)84(72(122)60(43-104)136-88)146-94(91(130)131)38-55(113)66(97-49(4)108)82(144-94)70(120)58(116)41-102/h33,35,52-63,65-89,101-106,111-117,119-127H,7-32,34,36-47H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,110)(H,100,118)(H,128,129)(H,130,131)(H,132,133)/p-3/b35-33+/t52-,53+,54?,55?,56?,57+,58+,59+,60?,61?,62?,63?,65+,66+,67+,68?,69+,70+,71+,72-,73-,74+,75?,76?,77?,78+,79-,80+,81?,82?,83?,84-,85+,86-,87+,88-,89-,93+,94-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BF02 MUNQKVBSBXVZSM-AEDZWGFKSA-K MNXM23706 GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C82H149N3O32 0 1689.0614 InChI=1S/C82H149N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(94)85-51(52(93)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-106-79-69(103)67(101)72(56(45-89)112-79)113-81-70(104)76(64(98)54(43-87)109-81)117-78-60(84-50(5)92)74(73(57(46-90)111-78)114-80-68(102)66(100)61(95)48(3)107-80)115-82-71(105)75(63(97)55(44-88)110-82)116-77-59(83-49(4)91)65(99)62(96)53(42-86)108-77/h38,40,48,51-57,59-82,86-90,93,95-105H,6-37,39,41-47H2,1-5H3,(H,83,91)(H,84,92)(H,85,94)/b40-38+/t48?,51-,52+,53?,54?,55?,56?,57?,59?,60?,61+,62+,63-,64-,65+,66?,67+,68-,69?,70?,71?,72+,73+,74+,75-,76-,77-,78-,79+,80+,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AR05 HMKSFNQGUMMBCF-LWHMINNTSA-N MNXM23707 5,6,7-Trihydroxyflavone 7-(6''-malonylglucoside) C24H21O13 -1 517.4163 InChI=1S/C24H22O13/c25-11-6-12(10-4-2-1-3-5-10)35-13-7-14(19(29)21(31)18(11)13)36-24-23(33)22(32)20(30)15(37-24)9-34-17(28)8-16(26)27/h1-7,15,20,22-24,29-33H,8-9H2,(H,26,27)/p-1/t15?,20-,22+,23?,24-/m1/s1 O[C@H]1[C@H](O)C(COC(=O)CC([O-])=O)O[C@@H](Oc2cc3oc(cc(=O)c3c(O)c2O)-c2ccccc2)C1O lipidmaps:LMPK12111089 NLRUTPIOMCJQKC-YXMIPKSVSA-M MNXM23708 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C92H166N4O38 0 1936.3064 InChI=1S/C92H166N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(107)96-55(56(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-121-89-78(118)76(116)82(62(49-102)128-89)131-92-80(120)85(72(112)63(129-92)51-122-86-66(94-53(4)104)74(114)81(61(48-101)127-86)130-90-77(117)75(115)69(109)58(45-98)125-90)134-91-79(119)84(71(111)60(47-100)126-91)133-88-67(95-54(5)105)83(70(110)59(46-99)124-88)132-87-65(93-52(3)103)73(113)68(108)57(44-97)123-87/h40,42,55-63,65-92,97-102,106,108-120H,6-39,41,43-51H2,1-5H3,(H,93,103)(H,94,104)(H,95,105)(H,96,107)/b42-40+/t55-,56+,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68-,69-,70-,71-,72-,73+,74+,75-,76+,77?,78?,79?,80?,81+,82+,83+,84-,85-,86+,87+,88-,89+,90-,91+,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AI06 DHUDKPXNJIXOMJ-FRWRSTQYSA-N MNXM23709 Cyanidin 3-(6''-malonylsophoroside)-5-glucoside C36H41O24 -1 857.6969 InChI=1S/C36H42O24/c37-8-19-24(45)27(48)30(51)34(57-19)55-17-5-12(39)4-16-13(17)6-18(32(54-16)11-1-2-14(40)15(41)3-11)56-36-33(60-35-31(52)28(49)25(46)20(9-38)58-35)29(50)26(47)21(59-36)10-53-23(44)7-22(42)43/h1-6,19-21,24-31,33-38,45-52H,7-10H2,(H3-,39,40,41,42,43)/p-1/t19?,20?,21?,24-,25-,26-,27+,28+,29?,30?,31?,33-,34-,35+,36-/m1/s1 OCC1O[C@@H](O[C@@H]2C(O)[C@H](O)C(COC(=O)CC([O-])=O)O[C@H]2Oc2cc3c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010174 ASCBTZBIOSPIRQ-ZFTFHDNPSA-M MNXM23710 5-Hydroxy-7,8-dimethoxyflavanone C17H16O5 0 300.3059 InChI=1S/C17H16O5/c1-20-14-9-12(19)15-11(18)8-13(10-6-4-3-5-7-10)22-17(15)16(14)21-2/h3-7,9,13,19H,8H2,1-2H3 COc1cc(O)c2C(=O)CC(Oc2c1OC)c1ccccc1 lipidmaps:LMPK12140659 VPGMCCIECGDASG-UHFFFAOYSA-N MNXM23711 3alpha,19-Dihydroxy-5beta-cholan-24-oic Acid C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-15(3-8-22(27)28)19-6-7-20-18-5-4-16-13-17(26)9-12-24(16,14-25)21(18)10-11-23(19,20)2/h15-21,25-26H,3-14H2,1-2H3,(H,27,28)/p-1/t15-,16-,17-,18+,19-,20+,21+,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(CO)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010255 VZLIYFATFXNWOI-LAEXRQGVSA-M MNXM23713 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505CS00 MNXM23714 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C108H192N4O51 0 2362.6763 InChI=1S/C108H192N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(124)112-58(59(123)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)51-144-102-88(141)85(138)94(66(50-119)154-102)157-105-89(142)95(76(129)62(46-115)148-105)160-100-70(110-56(6)121)79(132)91(64(48-117)152-100)156-106-90(143)96(161-101-71(111-57(7)122)80(133)93(65(49-118)153-101)159-108-98(84(137)75(128)61(45-114)150-108)163-104-87(140)82(135)73(126)54(4)147-104)77(130)67(155-106)52-145-99-69(109-55(5)120)78(131)92(63(47-116)151-99)158-107-97(83(136)74(127)60(44-113)149-107)162-103-86(139)81(134)72(125)53(3)146-103/h40,42,53-54,58-67,69-108,113-119,123,125-143H,8-39,41,43-52H2,1-7H3,(H,109,120)(H,110,121)(H,111,122)(H,112,124)/b42-40+/t53?,54?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72+,73+,74-,75-,76-,77-,78+,79+,80+,81?,82?,83-,84-,85+,86-,87-,88?,89?,90?,91+,92+,93+,94+,95-,96-,97?,98?,99+,100-,101-,102+,103+,104+,105-,106-,107-,108-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AR05 PLXNDOOGEQFQGV-WJPXXRMBSA-N MNXM23715 2',4'-Dihydroxy-6'-methoxy-3'-(2-methylbutyryloxy)chalcone C21H22O6 0 370.3958 InChI=1S/C21H22O6/c1-4-13(2)21(25)27-20-16(23)12-17(26-3)18(19(20)24)15(22)11-10-14-8-6-5-7-9-14/h5-13,23-24H,4H2,1-3H3/b11-10+ CCC(C)C(=O)Oc1c(O)cc(OC)c(C(=O)\C=C\c2ccccc2)c1O lipidmaps:LMPK12120333 ZYWRDXVAUPKYLO-ZHACJKMWSA-N MNXM23716 Manbeta1-4Glcbeta-Cer(d18:1/16:0) C46H87NO13 0 862.1819 InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27+/t34-,35+,36?,37?,39+,40-,41+,42?,43?,44+,45+,46-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0501AD01 HLIJNIKSBCIDGO-UFBBZNLWSA-N MNXM23717 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C119H206N5O59 -1 2650.9076 InChI=1S/C119H207N5O59/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(141)124-62(63(138)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)55-162-111-92(155)89(152)98(71(52-131)172-111)174-115-93(156)104(82(145)66(47-126)166-115)179-108-76(121-59(6)135)86(149)97(70(51-130)169-108)173-114-94(157)105(83(146)67(48-127)165-114)180-109-77(122-60(7)136)102(177-112-90(153)87(150)79(142)56(3)163-112)99(72(53-132)170-109)175-116-95(158)106(84(147)68(49-128)167-116)181-110-78(123-61(8)137)103(178-113-91(154)88(151)80(143)57(4)164-113)100(73(54-133)171-110)176-117-96(159)107(85(148)69(50-129)168-117)183-119(118(160)161)45-64(139)75(120-58(5)134)101(182-119)81(144)65(140)46-125/h23-24,41,43,56-57,62-73,75-117,125-133,138-140,142-159H,9-22,25-40,42,44-55H2,1-8H3,(H,120,134)(H,121,135)(H,122,136)(H,123,137)(H,124,141)(H,160,161)/p-1/b24-23-,43-41+/t56?,57?,62-,63+,64?,65+,66?,67?,68?,69?,70?,71?,72?,73?,75+,76?,77?,78?,79+,80+,81+,82-,83-,84-,85-,86+,87?,88?,89+,90-,91-,92?,93?,94?,95?,96?,97+,98+,99+,100+,101?,102+,103+,104-,105-,106-,107-,108-,109-,110-,111+,112+,113+,114-,115-,116-,117-,119-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FU07 MZTGTCSYGYXKDN-BZOBWBFXSA-M MNXM23718 7,12-Dioxochol-5-en-24-oic Acid C24H33O4 -1 385.517 InChI=1S/C24H34O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h12,14,16-18,22H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,16-,17+,18+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C=C4CCCC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010361 DDOYZZDPPXKMQA-KZMXVWCJSA-M MNXM23719 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C84H151N3O37 0 1795.0956 InChI=1S/C84H151N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(97)87-48(49(96)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-111-80-69(108)66(105)72(53(41-91)117-80)119-84-71(110)77(74(55(43-93)118-84)120-78-57(85-46(4)94)63(102)60(99)50(38-88)113-78)124-83-70(109)76(62(101)52(40-90)115-83)123-79-58(86-47(5)95)75(122-81-67(106)64(103)59(98)45(3)112-81)73(54(42-92)116-79)121-82-68(107)65(104)61(100)51(39-89)114-82/h34,36,45,48-55,57-84,88-93,96,98-110H,6-33,35,37-44H2,1-5H3,(H,85,94)(H,86,95)(H,87,97)/b36-34+/t45?,48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59+,60-,61-,62-,63+,64?,65-,66+,67-,68?,69?,70?,71?,72+,73+,74-,75+,76-,77+,78-,79-,80+,81+,82-,83+,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DS03 ZUFVPGALLILXEC-FGKHNSDYSA-N MNXM23720 11Z,13Z-Hexadecadienal C16H28O 0 236.3929 InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,16H,2,7-15H2,1H3/b4-3-,6-5- [H]C(=O)CCCCCCCCC\C=C/C=C\CC lipidmaps:LMFA06000223 ZTJGMVSDMQAJPE-OUPQRBNQSA-N MNXM23721 Galalpha1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C68H125NO23 0 1324.713 InChI=1S/C68H125NO23/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-52(75)69-46(47(74)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)45-85-65-59(82)57(80)62(51(44-73)89-65)90-67-60(83)64(55(78)49(42-71)87-67)92-68-61(84)63(54(77)50(43-72)88-68)91-66-58(81)56(79)53(76)48(41-70)86-66/h17-18,37,39,46-51,53-68,70-74,76-84H,3-16,19-36,38,40-45H2,1-2H3,(H,69,75)/b18-17-,39-37+/t46-,47+,48?,49?,50?,51?,53-,54-,55-,56-,57+,58?,59?,60?,61?,62+,63-,64-,65+,66+,67-,68+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DM08 UNXJZSAESVCTLV-GUKSIJROSA-N MNXM23722 10Z,13Z-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6,8-9H,2-4,7,10-17H2,1H3,(H,19,20)/p-1/b6-5-,9-8- CCCC\C=C/C\C=C/CCCCCCCCC([O-])=O lipidmaps:LMFA01030127 ZODRLJLUCBBQSJ-AFJQJTPPSA-M MNXM23723 Galalpha1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C76H138N2O32 0 1591.9031 InChI=1S/C76H138N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(86)78-45(46(85)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-99-72-63(96)60(93)66(50(40-82)105-72)106-75-64(97)69(56(89)48(38-80)102-75)109-71-53(77-44(4)84)68(108-73-61(94)58(91)54(87)43(3)100-73)67(51(41-83)104-71)107-76-65(98)70(57(90)49(39-81)103-76)110-74-62(95)59(92)55(88)47(37-79)101-74/h33,35,43,45-51,53-76,79-83,85,87-98H,5-32,34,36-42H2,1-4H3,(H,77,84)(H,78,86)/b35-33+/t43?,45-,46+,47?,48?,49?,50?,51?,53?,54+,55-,56-,57-,58?,59-,60+,61-,62?,63?,64?,65?,66+,67+,68+,69-,70-,71-,72+,73+,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CV03 TXWSIGHLBRMNKO-ZUWVDXBYSA-N MNXM23724 14-Nor-24-Methyl-9beta,19-cyclo-lanostan-3beta-ol C30H52O 0 428.7333 InChI=1S/C30H52O/c1-19(2)20(3)8-9-21(4)22-10-11-23-24-12-13-25-27(5,6)26(31)14-15-30(25)18-29(24,30)17-16-28(22,23)7/h19-26,31H,8-18H2,1-7H3/t20?,21?,22-,23?,24?,25?,26+,28-,29+,30-/m1/s1 CC(C)C(C)CCC(C)[C@H]1CCC2C3CCC4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C lipidmaps:LMST01100004 KRGVPDKYNCOXQO-GIINGCBPSA-N MNXM23725 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C104H184N4O47 0 2242.5724 InChI=1S/C104H184N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(121)108-58(59(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-138-99-84(134)81(131)90(66(51-115)147-99)150-104-86(136)94(75(125)62(47-111)143-104)154-97-70(106-56(5)118)77(127)88(64(49-113)145-97)148-102-85(135)93(74(124)61(46-110)141-102)153-96-69(105-55(4)117)78(128)89(65(50-114)144-96)149-103-87(137)95(76(126)63(48-112)142-103)155-98-71(107-57(6)119)92(152-100-82(132)79(129)72(122)54(3)139-100)91(67(52-116)146-98)151-101-83(133)80(130)73(123)60(45-109)140-101/h21-22,41,43,54,58-67,69-104,109-116,120,122-137H,7-20,23-40,42,44-53H2,1-6H3,(H,105,117)(H,106,118)(H,107,119)(H,108,121)/b22-21-,43-41+/t54?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72+,73-,74-,75-,76-,77+,78+,79?,80-,81+,82-,83?,84?,85?,86?,87?,88+,89+,90+,91+,92+,93-,94-,95-,96-,97-,98-,99+,100+,101-,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BD08 HNUZZGQIIDGOPJ-SPVKXUTNSA-N MNXM23726 1-O-[6''-sulfo-alpha-D-Mannosyl -1''-2'-alpha-D-Glucosyl]-sn-2,3-di-O-phytanylglycerol C55H107O16S -1 1056.494 InChI=1S/C55H108O16S/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-65-34-45(66-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4)35-67-55-53(51(60)48(57)46(33-56)69-55)71-54-52(61)50(59)49(58)47(70-54)36-68-72(62,63)64/h37-61H,11-36H2,1-10H3,(H,62,63,64)/p-1/t39-,40-,41-,42-,43-,44-,45+,46-,47-,48-,49-,50?,51?,52?,53?,54-,55+/m1/s1 [H][C@](COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(CO[C@H]1O[C@H](CO)[C@@H](O)C(O)C1O[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)C(O)C1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C lipidmaps:LMGL05030002 GXLZATMPVSBFFD-QHEPISGMSA-M MNXM23727 1-(O-alpha-D-mannopyranosyl)-25-keto-(1,3R,27R)-octacosanetriol C34H66O9 0 618.8824 InChI=1S/C34H66O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27-28,30-37,39-41H,2-26H2,1H3/t27-,28-,30?,31-,32?,33-,34+/m1/s1 C[C@@H](O)CC(=O)CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O lipidmaps:LMFA13010028 PATADSNGNXIWLE-JGEDECQUSA-N MNXM23728 Peonidin 3-[6-(3-glucosylcaffeyl)glucoside] C37H38O19 0 786.6862 InChI=1S/C37H38O19/c1-50-23-9-16(4-6-19(23)40)35-25(12-18-21(42)10-17(39)11-22(18)52-35)54-37-34(49)32(47)30(45)27(56-37)14-51-28(43)7-3-15-2-5-20(41)24(8-15)53-36-33(48)31(46)29(44)26(13-38)55-36/h2-12,26-27,29-34,36-38,44-49H,13-14H2,1H3,(H3-,39,40,41,42,43)/t26?,27?,29-,30-,31+,32?,33?,34?,36-,37-/m1/s1 COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1OC(COC(=O)\C=C\c2ccc(O)c(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2)[C@@H](O)C(O)C1O lipidmaps:LMPK12010246 JHIYKFHGLOTJLX-JWAGZAIVSA-N MNXM23729 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C128H222N6O73 0 3013.1287 InChI=1S/C128H222N6O73/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-57(152)56(134-72(153)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)48-180-120-98(174)94(170)109(69(47-146)194-120)202-126-99(175)110(81(157)61(39-138)188-126)203-117-75(131-53(5)149)89(165)107(67(45-144)191-117)200-127-103(179)114(84(160)70(195-127)49-181-115-73(129-51(3)147)86(162)104(64(42-141)189-115)197-121-95(171)91(167)78(154)58(36-135)183-121)205-119-77(133-55(7)151)90(166)108(68(46-145)193-119)201-128-102(178)113(204-118-76(132-54(6)150)88(164)106(66(44-143)192-118)199-125-101(177)112(83(159)63(41-140)187-125)207-123-97(173)93(169)80(156)60(38-137)185-123)85(161)71(196-128)50-182-116-74(130-52(4)148)87(163)105(65(43-142)190-116)198-124-100(176)111(82(158)62(40-139)186-124)206-122-96(172)92(168)79(155)59(37-136)184-122/h32,34,56-71,73-128,135-146,152,154-179H,8-31,33,35-50H2,1-7H3,(H,129,147)(H,130,148)(H,131,149)(H,132,150)(H,133,151)(H,134,153)/b34-32+/t56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77?,78-,79-,80-,81-,82-,83-,84-,85-,86+,87+,88+,89+,90+,91-,92-,93-,94+,95?,96?,97?,98?,99?,100?,101?,102?,103?,104+,105+,106+,107+,108+,109+,110-,111-,112-,113-,114-,115+,116+,117-,118-,119-,120+,121-,122-,123+,124-,125-,126-,127-,128-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CA01 UVENZBNURUZYPC-FYKBTVLXSA-N MNXM23730 8,12-octadecadiynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8-9,12-17H2,1H3,(H,19,20)/p-1 CCCCCC#CCCC#CCCCCCCC([O-])=O lipidmaps:LMFA01030538 MEJYPUUEPZCBCO-UHFFFAOYSA-M MNXM23731 Galalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601GS00 MNXM23732 Galbeta1-3GalNAcbeta1-4Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C68H124N2O28 0 1417.7088 InChI=1S/C68H124N2O28/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-48(78)70-41(42(77)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)39-89-65-57(86)53(82)61(45(36-73)92-65)96-68-59(88)55(84)62(47(38-75)94-68)97-67-58(87)54(83)60(46(37-74)93-67)95-64-49(69-40(3)76)63(51(80)44(35-72)90-64)98-66-56(85)52(81)50(79)43(34-71)91-66/h30,32,41-47,49-68,71-75,77,79-88H,4-29,31,33-39H2,1-3H3,(H,69,76)(H,70,78)/b32-30+/t41-,42+,43?,44?,45?,46?,47?,49?,50-,51-,52-,53+,54+,55+,56?,57?,58?,59?,60-,61+,62-,63+,64-,65+,66-,67-,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BK02 FQUBSJWFIILHKK-WHIKIHNGSA-N MNXM23733 Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C90H161N3O41 0 1941.2368 InChI=1S/C90H161N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-58(103)93-50(51(102)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)45-119-85-73(116)70(113)77(56(43-98)127-85)129-89-74(117)80(64(107)53(40-95)123-89)132-83-59(91-48(5)100)66(109)76(55(42-97)125-83)128-88-75(118)81(65(108)54(41-96)122-88)133-84-60(92-49(6)101)79(131-86-71(114)67(110)61(104)46(3)120-86)78(57(44-99)126-84)130-90-82(69(112)63(106)52(39-94)124-90)134-87-72(115)68(111)62(105)47(4)121-87/h35,37,46-47,50-57,59-90,94-99,102,104-118H,7-34,36,38-45H2,1-6H3,(H,91,100)(H,92,101)(H,93,103)/b37-35+/t46?,47?,50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61+,62+,63-,64-,65-,66+,67?,68?,69-,70+,71-,72-,73?,74?,75?,76+,77+,78+,79+,80-,81-,82?,83-,84-,85+,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AZ03 JVTORYCBFNJUAH-COHNSDOVSA-N MNXM23734 Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C104H184N4O47 0 2242.5724 InChI=1S/C104H184N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(121)108-58(59(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-138-99-85(135)82(132)90(67(52-116)147-99)149-103-87(137)93(76(126)63(48-112)143-103)153-96-69(105-55(4)117)78(128)88(65(50-114)145-96)148-102-86(136)92(75(125)62(47-111)142-102)152-97-70(106-56(5)118)79(129)89(66(51-115)146-97)150-104-95(155-100-83(133)80(130)72(122)54(3)139-100)94(77(127)64(49-113)144-104)154-98-71(107-57(6)119)91(74(124)61(46-110)140-98)151-101-84(134)81(131)73(123)60(45-109)141-101/h21-22,41,43,54,58-67,69-104,109-116,120,122-137H,7-20,23-40,42,44-53H2,1-6H3,(H,105,117)(H,106,118)(H,107,119)(H,108,121)/b22-21-,43-41+/t54?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72+,73-,74-,75-,76-,77-,78+,79+,80?,81-,82+,83-,84?,85?,86?,87?,88+,89+,90+,91+,92-,93-,94-,95?,96-,97-,98+,99+,100+,101-,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AW08 MFEAFRDZSIDYDD-PHZOICACSA-N MNXM23735 GlcNAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C78H141N3O28 0 1568.9574 InChI=1S/C78H141N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100-76-67(97)66(96)71(57(47-86)105-76)107-78-69(99)73(63(93)55(45-84)103-78)109-75-60(80-50(4)88)65(95)70(56(46-85)104-75)106-77-68(98)72(62(92)54(44-83)102-77)108-74-59(79-49(3)87)64(94)61(91)53(43-82)101-74/h19-20,39,41,51-57,59-78,82-86,89,91-99H,5-18,21-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b20-19-,41-39+/t51-,52+,53?,54?,55?,56?,57?,59?,60?,61+,62-,63-,64+,65+,66+,67?,68?,69?,70+,71+,72-,73-,74+,75-,76+,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CE08 AXKSIQCFZLAOKX-KIMOAZQOSA-N MNXM23736 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C104H179N5O49 -2 2283.5393 InChI=1S/C104H181N5O49/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(126)109-58(59(122)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-143-97-83(135)82(134)89(69(52-117)149-97)152-99-85(137)93(77(129)64(47-112)145-99)154-95-73(107-56(5)120)80(132)87(67(50-115)147-95)150-98-84(136)92(76(128)63(46-111)144-98)153-96-74(108-57(6)121)81(133)88(68(51-116)148-96)151-100-86(138)94(78(130)65(48-113)146-100)158-104(102(141)142)44-61(124)72(106-55(4)119)91(157-104)79(131)66(49-114)155-103(101(139)140)43-60(123)71(105-54(3)118)90(156-103)75(127)62(125)45-110/h21-22,39,41,58-69,71-100,110-117,122-125,127-138H,7-20,23-38,40,42-53H2,1-6H3,(H,105,118)(H,106,119)(H,107,120)(H,108,121)(H,109,126)(H,139,140)(H,141,142)/p-2/b22-21-,41-39+/t58-,59+,60?,61?,62+,63?,64?,65?,66+,67?,68?,69?,71+,72+,73?,74?,75+,76-,77-,78-,79+,80+,81+,82+,83?,84?,85?,86?,87+,88+,89+,90?,91?,92-,93-,94-,95-,96-,97+,98-,99-,100-,103+,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@@H](CO)O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GB07 MLRMYHFVPWECGS-XJBZIGMHSA-L MNXM23737 GalNAcbeta1-4Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C83H147N4O36 -1 1777.061 InChI=1S/C83H148N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(100)87-49(50(97)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-112-79-68(107)66(105)72(55(42-91)115-79)119-81-70(109)76(123-83(82(110)111)38-51(98)59(84-46(3)94)75(122-83)62(101)52(99)39-88)73(57(44-93)117-81)120-78-61(86-48(5)96)74(64(103)54(41-90)114-78)121-80-69(108)67(106)71(56(43-92)116-80)118-77-60(85-47(4)95)65(104)63(102)53(40-89)113-77/h34,36,49-57,59-81,88-93,97-99,101-109H,6-33,35,37-45H2,1-5H3,(H,84,94)(H,85,95)(H,86,96)(H,87,100)(H,110,111)/p-1/b36-34+/t49-,50+,51?,52+,53?,54?,55?,56?,57?,59+,60?,61?,62+,63-,64-,65+,66+,67+,68?,69?,70?,71-,72+,73-,74+,75?,76+,77-,78-,79+,80-,81-,83-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BC03 PIYGWDQHVXVSKJ-CPJJFGFHSA-M MNXM23738 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601FD00 MNXM23739 8Z-Tetradecen-1-ol C14H28O 0 212.3715 InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h6-7,15H,2-5,8-14H2,1H3/b7-6- CCCCC\C=C/CCCCCCCO lipidmaps:LMFA05000184 USXIHYYSGSBNAK-SREVYHEPSA-N MNXM23740 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-6(Galbeta1-3)GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C96H171N3O42 0 2039.3798 InChI=1S/C96H171N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(109)99-55(56(108)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-126-91-80(123)75(118)83(60(47-103)133-91)136-95-81(124)76(119)84(61(48-104)134-95)137-96-82(125)88(70(113)59(46-102)131-96)141-90-65(97-53(4)106)86(139-94-79(122)74(117)69(112)58(45-101)130-94)71(114)63(135-90)51-127-89-66(98-54(5)107)87(140-92-77(120)72(115)67(110)52(3)128-92)85(62(49-105)132-89)138-93-78(121)73(116)68(111)57(44-100)129-93/h20-21,40,42,52,55-63,65-96,100-105,108,110-125H,6-19,22-39,41,43-51H2,1-5H3,(H,97,106)(H,98,107)(H,99,109)/b21-20-,42-40+/t52?,55-,56+,57?,58?,59?,60?,61?,62?,63?,65?,66?,67+,68-,69-,70-,71-,72?,73-,74-,75+,76+,77-,78?,79?,80?,81?,82?,83+,84-,85+,86+,87+,88-,89+,90-,91+,92+,93-,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AH08 AFEFHUQTHPSRRO-UVCFQCMASA-N MNXM23741 5,10-octadecadiynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-7,10-12,15-17H2,1H3,(H,19,20)/p-1 CCCCCCCC#CCCCC#CCCCC([O-])=O lipidmaps:LMFA01030525 KZXQAJGXSHZKBP-UHFFFAOYSA-M MNXM23743 7-Prenyloxy-8-C-(3-hydroxy-3-methyl-trans-buten-1-yl)flavanone C25H28O4 0 392.4874 InChI=1S/C25H28O4/c1-17(2)13-15-28-22-11-10-19-21(26)16-23(18-8-6-5-7-9-18)29-24(19)20(22)12-14-25(3,4)27/h5-14,23,27H,15-16H2,1-4H3/b14-12+ CC(C)=CCOc1ccc2C(=O)CC(Oc2c1\C=C\C(C)(C)O)c1ccccc1 lipidmaps:LMPK12140013 ZVDGUVHERNKBSI-WYMLVPIESA-N MNXM23744 3'-Hydroxy-2',4',5',6'-tetramethoxychalcone C19H20O6 0 344.3585 InChI=1S/C19H20O6/c1-22-16-14(13(20)11-10-12-8-6-5-7-9-12)17(23-2)19(25-4)18(24-3)15(16)21/h5-11,21H,1-4H3/b11-10+ COc1c(O)c(OC)c(C(=O)\C=C\c2ccccc2)c(OC)c1OC lipidmaps:LMPK12120361 RZSYQUHEIMQENQ-ZHACJKMWSA-N MNXM23745 Fucalpha1-3GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C76H138N2O27 0 1511.9061 InChI=1S/C76H138N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-56(85)78-50(51(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-96-73-65(93)63(91)68(55(46-82)101-73)102-75-67(95)71(61(89)54(45-81)99-75)105-76-66(94)70(60(88)53(44-80)100-76)104-72-57(77-49(4)83)69(59(87)52(43-79)98-72)103-74-64(92)62(90)58(86)48(3)97-74/h19-20,39,41,48,50-55,57-76,79-82,84,86-95H,5-18,21-38,40,42-47H2,1-4H3,(H,77,83)(H,78,85)/b20-19-,41-39+/t48?,50-,51+,52?,53?,54?,55?,57?,58+,59+,60-,61-,62?,63+,64-,65?,66?,67?,68+,69+,70-,71-,72-,73+,74+,75-,76+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DE08 MSLDMFKQOIFXGJ-DMIXYKSCSA-N MNXM23746 Fucalpha1-3GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C84H153N3O32 0 1717.1145 InChI=1S/C84H153N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(96)87-53(54(95)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-108-81-71(105)69(103)74(58(47-91)113-81)115-84-73(107)78(75(59(48-92)114-84)116-79-61(85-51(4)93)67(101)64(98)55(44-88)110-79)119-83-72(106)77(66(100)57(46-90)112-83)118-80-62(86-52(5)94)76(65(99)56(45-89)111-80)117-82-70(104)68(102)63(97)50(3)109-82/h40,42,50,53-59,61-84,88-92,95,97-107H,6-39,41,43-49H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b42-40+/t50?,53-,54+,55?,56?,57?,58?,59?,61?,62?,63+,64-,65+,66-,67+,68?,69+,70-,71?,72?,73?,74+,75-,76+,77-,78+,79-,80-,81+,82+,83+,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DR06 ZVTDWPNJNJMKDJ-HNBWAVQZSA-N MNXM23747 GalNAcbeta1-3Galalpha1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C82H149N3O33 0 1705.0608 InChI=1S/C82H149N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(94)85-50(51(93)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-107-79-70(104)68(102)74(56(45-90)113-79)116-82-72(106)76(118-81-71(105)75(63(97)54(43-88)111-81)117-78-59(83-48(3)91)65(99)61(95)52(41-86)109-78)64(98)57(114-82)47-108-77-60(84-49(4)92)66(100)73(55(44-89)112-77)115-80-69(103)67(101)62(96)53(42-87)110-80/h37,39,50-57,59-82,86-90,93,95-106H,5-36,38,40-47H2,1-4H3,(H,83,91)(H,84,92)(H,85,94)/b39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64-,65+,66+,67-,68+,69?,70?,71?,72?,73+,74+,75-,76-,77+,78-,79+,80-,81+,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AK05 BKOCIVYXXUSPBU-VDBVWFRJSA-N MNXM23749 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C100H176N4O51 0 2250.4636 InChI=1S/C100H176N4O51/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(115)50(104-60(116)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)43-136-94-80(133)77(130)86(58(42-111)146-94)149-97-81(134)87(68(121)54(38-107)140-97)152-92-62(102-48(6)113)71(124)83(56(40-109)144-92)148-98-82(135)88(153-93-63(103-49(7)114)72(125)85(57(41-110)145-93)151-100-90(76(129)67(120)53(37-106)142-100)155-96-79(132)74(127)65(118)46(4)139-96)69(122)59(147-98)44-137-91-61(101-47(5)112)70(123)84(55(39-108)143-91)150-99-89(75(128)66(119)52(36-105)141-99)154-95-78(131)73(126)64(117)45(3)138-95/h32,34,45-46,50-59,61-100,105-111,115,117-135H,8-31,33,35-44H2,1-7H3,(H,101,112)(H,102,113)(H,103,114)(H,104,116)/b34-32+/t45?,46?,50-,51+,52?,53?,54?,55?,56?,57?,58?,59?,61?,62?,63?,64+,65+,66-,67-,68-,69-,70+,71+,72+,73?,74?,75-,76-,77+,78-,79-,80?,81?,82?,83+,84+,85+,86+,87-,88-,89?,90?,91+,92-,93-,94+,95+,96+,97-,98-,99-,100-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AR01 QHFKMJICXHVJQY-RZZXBUMESA-N MNXM23750 Fucalpha1-3GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C76H140N2O27 0 1513.922 InChI=1S/C76H140N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-56(85)78-50(51(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-96-73-65(93)63(91)68(55(46-82)101-73)102-75-67(95)71(61(89)54(45-81)99-75)105-76-66(94)70(60(88)53(44-80)100-76)104-72-57(77-49(4)83)69(59(87)52(43-79)98-72)103-74-64(92)62(90)58(86)48(3)97-74/h39,41,48,50-55,57-76,79-82,84,86-95H,5-38,40,42-47H2,1-4H3,(H,77,83)(H,78,85)/b41-39+/t48?,50-,51+,52?,53?,54?,55?,57?,58+,59+,60-,61-,62?,63+,64-,65?,66?,67?,68+,69+,70-,71-,72-,73+,74+,75-,76+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DE06 SLKCWXIILVPMFJ-FJPXOGHDSA-N MNXM23751 11-tetradecynoic acid C14H23O2 -1 223.3318 InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2,5-13H2,1H3,(H,15,16)/p-1 CCC#CCCCCCCCCCC([O-])=O lipidmaps:LMFA01030592 LKSOLMUNOQDBOL-UHFFFAOYSA-M MNXM23752 GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C89H152N5O42 -3 1964.1691 InChI=1S/C89H155N5O42/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(110)94-51(52(105)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-125-82-73(117)72(116)75(60(44-99)127-82)129-83-74(118)80(76(61(45-100)128-83)130-81-66(93-50(6)104)71(115)68(112)57(41-96)126-81)136-89(86(123)124)39-55(108)65(92-49(5)103)79(135-89)70(114)59(43-98)132-88(85(121)122)38-54(107)64(91-48(4)102)78(134-88)69(113)58(42-97)131-87(84(119)120)37-53(106)63(90-47(3)101)77(133-87)67(111)56(109)40-95/h33,35,51-61,63-83,95-100,105-109,111-118H,7-32,34,36-46H2,1-6H3,(H,90,101)(H,91,102)(H,92,103)(H,93,104)(H,94,110)(H,119,120)(H,121,122)(H,123,124)/p-3/b35-33+/t51-,52+,53?,54?,55?,56+,57?,58+,59+,60?,61?,63+,64+,65+,66?,67+,68-,69+,70+,71+,72+,73?,74?,75+,76-,77?,78?,79?,80+,81-,82+,83-,87+,88+,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AO02 GDQJANBJIGKOAY-OCWDTXELSA-K MNXM23753 Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C92H163N3O45 0 2031.2717 InChI=1S/C92H163N3O45/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-49(104)48(95-56(105)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)42-123-86-73(120)69(116)76(53(39-99)132-86)133-90-74(121)81(63(110)51(37-97)127-90)138-84-57(93-46(6)102)79(77(54(40-100)130-84)134-87-70(117)65(112)59(106)43(3)124-87)137-91-75(122)82(64(111)52(38-98)128-91)139-85-58(94-47(7)103)80(136-88-71(118)66(113)60(107)44(4)125-88)78(55(41-101)131-85)135-92-83(68(115)62(109)50(36-96)129-92)140-89-72(119)67(114)61(108)45(5)126-89/h32,34,43-45,48-55,57-92,96-101,104,106-122H,8-31,33,35-42H2,1-7H3,(H,93,102)(H,94,103)(H,95,105)/b34-32+/t43?,44?,45?,48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59+,60+,61+,62-,63-,64-,65?,66?,67?,68-,69+,70-,71-,72-,73?,74?,75?,76+,77+,78+,79+,80+,81-,82-,83?,84-,85-,86+,87+,88+,89+,90-,91-,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AU01 QXHFNVJPCQZEMO-SBVHYHRKSA-N MNXM23754 Galalpha1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C70H128N2O28 0 1445.7619 InChI=1S/C70H128N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-50(80)72-43(44(79)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)41-91-67-59(88)57(86)62(49(40-77)96-67)97-69-60(89)64(54(83)47(38-75)94-69)99-66-51(71-42(3)78)63(53(82)46(37-74)92-66)98-70-61(90)65(55(84)48(39-76)95-70)100-68-58(87)56(85)52(81)45(36-73)93-68/h32,34,43-49,51-70,73-77,79,81-90H,4-31,33,35-41H2,1-3H3,(H,71,78)(H,72,80)/b34-32+/t43-,44+,45?,46?,47?,48?,49?,51?,52-,53+,54-,55-,56-,57+,58?,59?,60?,61?,62+,63+,64-,65-,66-,67+,68+,69-,70-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BU03 IQGPEPKNTCZBCF-QUAFMLLMSA-N MNXM23755 3,15-dimethyl-docosanoic acid C24H47O2 -1 367.6293 InChI=1S/C24H48O2/c1-4-5-6-12-15-18-22(2)19-16-13-10-8-7-9-11-14-17-20-23(3)21-24(25)26/h22-23H,4-21H2,1-3H3,(H,25,26)/p-1 CCCCCCCC(C)CCCCCCCCCCCC(C)CC([O-])=O lipidmaps:LMFA01020231 OIQLVWBPMHLONE-UHFFFAOYSA-M MNXM23756 2,4,6-octatrienal C8H10O 0 122.1644 InChI=1S/C8H10O/c1-2-3-4-5-6-7-8-9/h2-8H,1H3/b3-2+,5-4+,7-6+ [H]C(=O)\C=C\C=C\C=C\C lipidmaps:LMFA06000036 ZUZGMJKUENNLQL-ICDJNDDTSA-N MNXM23757 Delphinidin 3,7,3',5'-tetra(6-O-p-coumaroyl-beta-glucoside) C75H74O35 0 1535.3691 InChI=1S/C75H74O35/c76-39-13-1-34(2-14-39)9-21-54(81)98-30-50-59(86)63(90)67(94)72(107-50)102-43-27-45(80)44-29-49(106-75-70(97)66(93)62(89)53(110-75)33-101-57(84)24-12-37-7-19-42(79)20-8-37)71(103-46(44)28-43)38-25-47(104-73-68(95)64(91)60(87)51(108-73)31-99-55(82)22-10-35-3-15-40(77)16-4-35)58(85)48(26-38)105-74-69(96)65(92)61(88)52(109-74)32-100-56(83)23-11-36-5-17-41(78)18-6-36/h1-29,50-53,59-70,72-75,86-97H,30-33H2,(H5-,76,77,78,79,80,81,82,83,84,85)/t50?,51-,52-,53?,59-,60-,61-,62-,63+,64?,65?,66?,67?,68?,69?,70?,72-,73-,74-,75-/m1/s1 O[C@@H]1C(COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)C(O)C4O)c([o+]c3c2)-c2cc(O[C@@H]3O[C@H](COC(=O)\C=C\c4ccc(O)cc4)[C@@H](O)C(O)C3O)c(O)c(O[C@@H]3O[C@H](COC(=O)\C=C\c4ccc(O)cc4)[C@@H](O)C(O)C3O)c2)C(O)[C@H]1O lipidmaps:LMPK12010310 JAJKWMTWUQEPJO-VSWGNBCSSA-N MNXM23758 3beta,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15+,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C lipidmaps:LMST04010099 BHQCQFFYRZLCQQ-ODBXGGFUSA-M MNXM23759 6-Butyryl-5,7-dihydroxy-8-(3',3'-dimethylallyl)-4-phenylcoumarin C24H23O5 -1 391.437 InChI=1S/C24H24O5/c1-4-8-18(25)21-22(27)16(12-11-14(2)3)24-20(23(21)28)17(13-19(26)29-24)15-9-6-5-7-10-15/h5-7,9-14,27-28H,4,8H2,1-3H3/p-1/b12-11+ CCCC(=O)c1c(O)c(\C=C\C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1[O-] lipidmaps:LMPK12100017 KWRJWFYBGIXCHJ-VAWYXSNFSA-M MNXM23760 9-OAc-NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C86H148N4O40 -2 1878.0992 InChI=1S/C86H150N4O40/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(105)90-50(51(100)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-119-80-69(111)68(110)72(58(42-94)122-80)124-82-71(113)78(130-86(84(116)117)38-53(102)61(87-46(3)96)75(127-86)64(106)54(103)39-91)73(59(43-95)123-82)125-79-63(89-48(5)98)74(66(108)56(40-92)120-79)126-81-70(112)77(67(109)57(41-93)121-81)129-85(83(114)115)37-52(101)62(88-47(4)97)76(128-85)65(107)55(104)45-118-49(6)99/h33,35,50-59,61-82,91-95,100-104,106-113H,7-32,34,36-45H2,1-6H3,(H,87,96)(H,88,97)(H,89,98)(H,90,105)(H,114,115)(H,116,117)/p-2/b35-33+/t50-,51+,52?,53?,54+,55+,56?,57?,58?,59?,61+,62+,63?,64+,65+,66-,67-,68+,69?,70?,71?,72+,73-,74+,75?,76?,77-,78+,79-,80+,81-,82-,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)COC(C)=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CK02 RUDZDZBDKSGGFL-ZJUHPTEJSA-L MNXM23761 GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C114H200N6O57 0 2566.8138 InChI=1S/C114H200N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-70(135)120-58(59(134)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)49-156-109-92(152)90(150)99(67(48-128)167-109)172-113-95(155)102(81(141)68(169-113)50-157-104-71(115-53(4)129)83(143)77(137)60(41-121)160-104)176-108-75(119-57(8)133)87(147)97(66(47-127)166-108)171-112-94(154)101(175-107-74(118-56(7)132)86(146)96(65(46-126)165-107)170-111-93(153)100(80(140)63(44-124)162-111)174-106-72(116-54(5)130)84(144)78(138)61(42-122)161-106)82(142)69(168-112)51-158-105-73(117-55(6)131)85(145)98(64(45-125)164-105)173-114-103(89(149)79(139)62(43-123)163-114)177-110-91(151)88(148)76(136)52(3)159-110/h37,39,52,58-69,71-114,121-128,134,136-155H,9-36,38,40-51H2,1-8H3,(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,135)/b39-37+/t52?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75?,76+,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88?,89-,90+,91-,92?,93?,94?,95?,96+,97+,98+,99+,100-,101-,102-,103?,104+,105+,106+,107-,108-,109+,110+,111-,112-,113-,114-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DZ03 SBUJBAKULHFXIS-ALDYPMOLSA-N MNXM23762 Peonidin 3-sophoroside-5-glucoside C34H42O21 0 786.6847 InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)39)30-18(7-13-15(49-30)5-12(38)6-16(13)50-32-28(46)25(43)22(40)19(8-35)52-32)51-34-31(27(45)24(42)21(10-37)54-34)55-33-29(47)26(44)23(41)20(9-36)53-33/h2-7,19-29,31-37,40-47H,8-10H2,1H3,(H-,38,39)/t19?,20?,21?,22-,23-,24-,25+,26?,27?,28?,29-,31?,32-,33+,34-/m1/s1 COc1cc(ccc1O)-c1[o+]c2cc([O-])cc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2cc1O[C@@H]1OC(CO)[C@@H](O)C(O)C1O[C@@H]1OC(CO)[C@@H](O)C(O)[C@H]1O lipidmaps:LMPK12010240 JRZVFIAPPQXNCE-HYIFSRPESA-N MNXM23763 9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid C18H31O5 -1 327.4363 InChI=1S/C18H32O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h3-4,9,12,15-16,18-20,23H,2,5-8,10-11,13-14H2,1H3,(H,21,22)/p-1/b4-3-,12-9-/t15-,16+,18-/m1/s1 CC\C=C/C\C=C/[C@@H](O)[C@@H](O)[C@@H](O)CCCCCCCC([O-])=O lipidmaps:LMFA02000021 KFINXCASWPGHEW-YQFBSDGMSA-M MNXM23764 Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C94H169N3O42 0 2013.3426 InChI=1S/C94H169N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(108)97-53(54(107)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-124-89-77(121)74(118)82(61(48-104)132-89)134-93-79(123)84(68(112)57(44-100)128-93)137-87-63(95-51(4)105)70(114)80(59(46-102)130-87)133-92-78(122)83(67(111)56(43-99)127-92)136-88-64(96-52(5)106)71(115)81(60(47-103)131-88)135-94-86(139-90-75(119)72(116)65(109)50(3)125-90)85(69(113)58(45-101)129-94)138-91-76(120)73(117)66(110)55(42-98)126-91/h38,40,50,53-61,63-94,98-104,107,109-123H,6-37,39,41-49H2,1-5H3,(H,95,105)(H,96,106)(H,97,108)/b40-38+/t50?,53-,54+,55?,56?,57?,58?,59?,60?,61?,63?,64?,65+,66-,67-,68-,69-,70+,71+,72?,73-,74+,75-,76?,77?,78?,79?,80+,81+,82+,83-,84-,85-,86?,87-,88-,89+,90+,91+,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AO05 RRSGALCQRKALMC-YMKCJELZSA-N MNXM23765 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C99H172N5O51 -1 2248.4284 InChI=1S/C99H173N5O51/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(117)50(104-62(120)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-138-93-78(132)76(130)85(60(43-112)146-93)151-95-79(133)87(69(123)55(38-107)141-95)152-91-65(102-48(5)115)73(127)83(58(41-110)144-91)149-96-80(134)88(71(125)61(147-96)45-139-90-64(101-47(4)114)72(126)82(57(40-109)143-90)148-94-77(131)75(129)68(122)54(37-106)140-94)153-92-66(103-49(6)116)74(128)84(59(42-111)145-92)150-97-81(135)89(70(124)56(39-108)142-97)155-99(98(136)137)35-52(118)63(100-46(3)113)86(154-99)67(121)53(119)36-105/h31,33,50-61,63-97,105-112,117-119,121-135H,7-30,32,34-45H2,1-6H3,(H,100,113)(H,101,114)(H,102,115)(H,103,116)(H,104,120)(H,136,137)/p-1/b33-31+/t50-,51+,52?,53+,54?,55?,56?,57?,58?,59?,60?,61?,63+,64?,65?,66?,67+,68-,69-,70-,71-,72+,73+,74+,75-,76+,77?,78?,79?,80?,81?,82+,83+,84+,85+,86?,87-,88-,89-,90+,91-,92-,93+,94-,95-,96-,97-,99-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EZ01 HOUNPTOBOGNVAU-QEYYFTGJSA-M MNXM23766 (2E)-Octenoyl-[acp] C19H33N2O8PRS -1 NA seed:cpd11471 MNXM23767 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C86H156N4O33 0 1774.1658 InChI=1S/C86H156N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(100)90-54(55(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-112-84-74(109)73(108)77(60(48-95)118-84)120-86-76(111)80(70(105)61(119-86)50-113-81-63(87-51(3)96)71(106)66(101)56(44-91)114-81)123-85-75(110)79(69(104)59(47-94)117-85)122-83-65(89-53(5)98)78(68(103)58(46-93)116-83)121-82-64(88-52(4)97)72(107)67(102)57(45-92)115-82/h40,42,54-61,63-86,91-95,99,101-111H,6-39,41,43-50H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,100)/b42-40+/t54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65?,66+,67-,68-,69-,70-,71+,72+,73+,74?,75?,76?,77+,78+,79-,80-,81+,82+,83-,84+,85+,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AL06 CHGSCGQNUNYJQE-NMGXJGAXSA-N MNXM23768 GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C74H133N3O32 0 1576.8487 InChI=1S/C74H133N3O32/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(85)43(77-50(86)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-98-71-61(95)59(93)64(48(37-81)104-71)105-73-62(96)68(56(90)46(35-79)101-73)109-70-52(76-42(5)84)66(107-72-60(94)58(92)53(87)40(3)99-72)65(49(38-82)103-70)106-74-63(97)67(55(89)47(36-80)102-74)108-69-51(75-41(4)83)57(91)54(88)45(34-78)100-69/h30,32,40,43-49,51-74,78-82,85,87-97H,6-29,31,33-39H2,1-5H3,(H,75,83)(H,76,84)(H,77,86)/b32-30+/t40?,43-,44+,45?,46?,47?,48?,49?,51?,52?,53+,54+,55-,56-,57+,58?,59+,60-,61?,62?,63?,64+,65+,66+,67-,68-,69-,70-,71+,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CG01 NNHCZAUHGDHQJG-LEHQRAAOSA-N MNXM23769 3alpha,6beta,7alpha,12beta-Tetrahydroxy-5beta-cholan-24-oic Acid C24H39O6 -1 423.5634 InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/p-1/t12-,13-,14-,15+,16+,17+,18-,20+,21+,22+,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C lipidmaps:LMST04010122 COCMFMBNEAMQMA-JPCGPGQUSA-M MNXM23770 Cyanidin 3-[6-(6-p-hydroxybenzoylglucosyl)-2-xylosylgalactoside] C39H41O22 -1 861.7302 InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(53)54-12-25-28(47)30(49)33(52)37(59-25)56-13-26-29(48)31(50)35(61-38-32(51)27(46)22(45)11-55-38)39(60-26)58-24-10-18-20(43)8-17(41)9-23(18)57-34(24)15-3-6-19(42)21(44)7-15/h1-10,22,25-33,35,37-39,45-52H,11-13H2,(H4-,40,41,42,43,44,53)/p-1/t22-,25?,26?,27?,28-,29+,30+,31?,32-,33?,35?,37-,38+,39-/m1/s1 O[C@@H]1CO[C@@H](OC2C(O)[C@@H](O)C(CO[C@@H]3OC(COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)C3O)O[C@H]2Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)C1O lipidmaps:LMPK12010102 NKWMVPVTAGESHZ-QBFLQYBBSA-M MNXM23771 GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C110H193N5O53 0 2433.7111 InChI=1S/C110H193N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(130)115-58(59(129)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-149-105-88(144)86(142)96(68(51-124)159-105)164-109-90(146)98(78(134)63(46-119)155-109)166-103-73(113-56(5)127)84(140)95(67(50-123)157-103)163-110-92(148)100(167-104-74(114-57(6)128)83(139)94(66(49-122)158-104)162-107-89(145)97(77(133)62(45-118)153-107)165-102-71(111-54(3)125)81(137)75(131)60(43-116)151-102)80(136)69(160-110)53-150-101-72(112-55(4)126)82(138)93(65(48-121)156-101)161-108-91(147)99(79(135)64(47-120)154-108)168-106-87(143)85(141)76(132)61(44-117)152-106/h21-22,39,41,58-69,71-110,116-124,129,131-148H,7-20,23-38,40,42-53H2,1-6H3,(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,130)/b22-21-,41-39+/t58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75+,76-,77-,78-,79-,80-,81+,82+,83+,84+,85-,86+,87?,88?,89?,90?,91?,92?,93+,94+,95+,96+,97-,98-,99-,100-,101+,102-,103-,104-,105+,106-,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BP07 HAHHSYJUNLZITR-HOOFBNPCSA-N MNXM23772 3,4,2',4',alpha-Pentahydroxychalcone C15H11O6 -1 287.2448 InChI=1S/C15H12O6/c16-9-2-3-10(12(18)7-9)15(21)14(20)6-8-1-4-11(17)13(19)5-8/h1-7,16-20H/p-1/b14-6- O\C(=C/c1ccc(O)c(O)c1)C(=O)c1ccc(O)cc1[O-] lipidmaps:LMPK12120367 XYPWLRSMRXLPRF-NSIKDUERSA-M MNXM23773 3Z,12Z-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,15-16H,2-5,8-14,17H2,1H3,(H,19,20)/p-1/b7-6-,16-15- CCCCC\C=C/CCCCCCC\C=C/CC([O-])=O lipidmaps:LMFA01030311 JSTMUVZUZPLTFI-OYAITDOQSA-M MNXM23774 NeuAcalpha2-8NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C86H150N4O40 -2 1880.1151 InChI=1S/C86H152N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-59(104)89-49(50(100)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)46-119-80-70(112)69(111)74(58(44-96)123-80)125-81-71(113)77(65(107)54(40-92)120-81)126-79-63(88-48(4)99)68(110)73(57(43-95)122-79)124-82-72(114)78(66(108)55(41-93)121-82)130-86(84(117)118)38-52(102)62(90-60(105)45-97)76(129-86)67(109)56(42-94)127-85(83(115)116)37-51(101)61(87-47(3)98)75(128-85)64(106)53(103)39-91/h33,35,49-58,61-82,91-97,100-103,106-114H,5-32,34,36-46H2,1-4H3,(H,87,98)(H,88,99)(H,89,104)(H,90,105)(H,115,116)(H,117,118)/p-2/b35-33+/t49-,50+,51?,52?,53+,54?,55?,56+,57?,58?,61+,62+,63?,64+,65-,66-,67+,68+,69+,70?,71?,72?,73+,74+,75?,76?,77-,78-,79-,80+,81-,82-,85+,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FH03 SVYTWXZSTFQURV-XBWKTCFVSA-L MNXM23775 3,5,8,2'-Tetrahydroxy-7-methoxyflavone C16H11O7 -1 315.2549 InChI=1S/C16H12O7/c1-22-10-6-9(18)11-13(20)14(21)15(23-16(11)12(10)19)7-4-2-3-5-8(7)17/h2-6,17-19,21H,1H3/p-1 COc1cc([O-])c2c(oc(c(O)c2=O)-c2ccccc2O)c1O lipidmaps:LMPK12113067 AWORNRRHUKJOTJ-UHFFFAOYSA-M MNXM23776 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C107H189N4O49 -1 2315.6435 InChI=1S/C107H190N4O49/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(125)111-60(61(122)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-143-100-85(137)82(134)89(67(51-116)151-100)152-103-86(138)95(77(129)64(48-113)146-103)157-98-72(109-58(6)120)93(155-102-84(136)81(133)75(127)56(4)145-102)91(69(53-118)150-98)154-104-87(139)96(78(130)65(49-114)147-104)158-99-73(110-59(7)121)94(90(68(52-117)149-99)153-101-83(135)80(132)74(126)55(3)144-101)156-105-88(140)97(79(131)66(50-115)148-105)160-107(106(141)142)46-62(123)71(108-57(5)119)92(159-107)76(128)63(124)47-112/h42,44,55-56,60-69,71-105,112-118,122-124,126-140H,8-41,43,45-54H2,1-7H3,(H,108,119)(H,109,120)(H,110,121)(H,111,125)(H,141,142)/p-1/b44-42+/t55?,56?,60-,61+,62?,63+,64?,65?,66?,67?,68?,69?,71+,72?,73?,74+,75+,76+,77-,78-,79-,80?,81?,82+,83-,84-,85?,86?,87?,88?,89+,90+,91+,92?,93+,94+,95-,96-,97-,98-,99-,100+,101+,102+,103-,104-,105-,107-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EN06 NAVJWFVGCCQRNY-HYYLTANHSA-M MNXM23777 5,8,11,14-Octadecatetraynoic acid C18H19O2 -1 267.3428 InChI=1S/C18H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,6,9,12,15-17H2,1H3,(H,19,20)/p-1 CCCC#CCC#CCC#CCC#CCCCC([O-])=O lipidmaps:LMFA01030736 LSJMLQRUBMCWAQ-UHFFFAOYSA-M MNXM23778 Galalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C80H146N2O32 0 1648.0094 InChI=1S/C80H146N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(90)82-49(50(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-103-76-68(101)65(98)70(55(45-87)109-76)110-79-69(102)72(61(94)53(43-85)107-79)112-75-57(81-48(4)88)71(60(93)52(42-84)105-75)111-80-74(114-77-66(99)63(96)58(91)47(3)104-77)73(62(95)54(44-86)108-80)113-78-67(100)64(97)59(92)51(41-83)106-78/h37,39,47,49-55,57-80,83-87,89,91-102H,5-36,38,40-46H2,1-4H3,(H,81,88)(H,82,90)/b39-37+/t47?,49-,50+,51?,52?,53?,54?,55?,57?,58+,59-,60+,61-,62-,63?,64-,65+,66-,67?,68?,69?,70+,71+,72-,73-,74?,75-,76+,77+,78+,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AE05 MOCKBVMXLCKWFT-WHNZJBNTSA-N MNXM23779 Galbeta1-3(NeuAcalpha2-8NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C82H142N4O39 -2 1808.0094 InChI=1S/C82H144N4O39/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(95)46(86-56(99)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-114-76-68(108)65(105)71(53(39-90)117-76)121-78-69(109)66(106)70(54(40-91)118-78)120-75-59(85-45(5)94)72(122-77-67(107)64(104)61(101)51(37-88)116-77)63(103)55(119-75)42-115-81(79(110)111)34-48(96)58(84-44(4)93)74(124-81)62(102)52(38-89)123-82(80(112)113)35-49(97)57(83-43(3)92)73(125-82)60(100)50(98)36-87/h30,32,46-55,57-78,87-91,95-98,100-109H,6-29,31,33-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,94)(H,86,99)(H,110,111)(H,112,113)/p-2/b32-30+/t46-,47+,48?,49?,50+,51?,52+,53?,54?,55?,57+,58+,59?,60+,61-,62+,63-,64-,65+,66+,67?,68?,69?,70-,71+,72+,73?,74?,75-,76+,77-,78-,81+,82+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@@H](CO)O[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GM01 RBSWXIUGQZOXHH-ZXDAKSPNSA-L MNXM23780 2',4',6'-Trihydroxy-3'-methoxy-5'-prenyldihydrochalcone C21H24O5 0 356.4123 InChI=1S/C21H24O5/c1-13(2)9-11-15-18(23)17(20(25)21(26-3)19(15)24)16(22)12-10-14-7-5-4-6-8-14/h4-9,23-25H,10-12H2,1-3H3 COc1c(O)c(CC=C(C)C)c(O)c(C(=O)CCc2ccccc2)c1O lipidmaps:LMPK12120553 KESCRKVZLPNJGL-UHFFFAOYSA-N MNXM23781 NeuAcalpha2-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C79H142N3O31 -1 1629.9748 InChI=1S/C79H143N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(93)82-50(51(90)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-104-75-66(99)64(97)69(56(45-86)107-75)109-76-67(100)65(98)70(57(46-87)108-76)110-77-68(101)73(63(96)55(44-85)106-77)111-74-60(81-49(4)89)72(62(95)54(43-84)105-74)113-79(78(102)103)41-52(91)59(80-48(3)88)71(112-79)61(94)53(92)42-83/h37,39,50-57,59-77,83-87,90-92,94-101H,5-36,38,40-47H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,102,103)/p-1/b39-37+/t50-,51+,52?,53+,54?,55?,56?,57?,59+,60?,61+,62-,63-,64+,65+,66?,67?,68?,69+,70-,71?,72+,73-,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AH05 XZWBOOBGOZLXTN-OKPAVHNISA-M MNXM23782 GalNAcbeta1-3Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C90H161N3O37 0 1877.2392 InChI=1S/C90H161N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)72(111)79(60(48-98)123-86)126-88-76(115)73(112)78(61(49-99)124-88)125-85-64(92-53(5)101)80(67(106)57(45-95)120-85)127-90-83(130-87-74(113)71(110)65(104)51(3)118-87)82(69(108)59(47-97)122-90)129-89-77(116)81(68(107)58(46-96)121-89)128-84-63(91-52(4)100)70(109)66(105)56(44-94)119-84/h20-21,40,42,51,54-61,63-90,94-99,102,104-116H,6-19,22-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b21-20-,42-40+/t51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66-,67-,68-,69-,70+,71?,72+,73+,74-,75?,76?,77?,78-,79+,80+,81-,82-,83?,84-,85-,86+,87+,88-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AL08 VUOZTHSPTSRGFF-SPTKWXJLSA-N MNXM23783 2,7-dimethyl-6-octenoic acid C10H17O2 -1 169.2413 InChI=1S/C10H18O2/c1-8(2)6-4-5-7-9(3)10(11)12/h6,9H,4-5,7H2,1-3H3,(H,11,12)/p-1 CC(CCCC=C(C)C)C([O-])=O lipidmaps:LMFA01020129 VKYRDDIUSBRMFK-UHFFFAOYSA-M MNXM23784 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C80H143N3O37 0 1738.9893 InChI=1S/C80H143N3O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(92)44(83-52(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-107-76-65(104)62(101)69(50(38-88)114-76)116-80-66(105)72(57(96)47(35-85)111-80)119-74-53(81-42(4)90)59(98)68(49(37-87)112-74)115-79-67(106)73(58(97)48(36-86)110-79)120-75-54(82-43(5)91)71(118-77-63(102)60(99)55(94)41(3)108-77)70(51(39-89)113-75)117-78-64(103)61(100)56(95)46(34-84)109-78/h30,32,41,44-51,53-80,84-89,92,94-106H,6-29,31,33-40H2,1-5H3,(H,81,90)(H,82,91)(H,83,93)/b32-30+/t41?,44-,45+,46?,47?,48?,49?,50?,51?,53?,54?,55+,56-,57-,58-,59+,60?,61-,62+,63-,64?,65?,66?,67?,68+,69+,70+,71+,72-,73-,74-,75-,76+,77+,78-,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AS01 MANICKYBXBGENO-QEFHYACWSA-N MNXM23785 Fucalpha2-3(Galbeta1-4)GlcNAcbeta1-6GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C88H159N3O37 0 1851.202 InChI=1S/C88H159N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(100)91-52(53(99)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-115-85-73(111)70(108)76(56(44-94)121-85)125-87-74(112)71(109)77(57(45-95)122-87)126-88-75(113)80(66(104)55(43-93)119-88)128-84-61(89-50(4)97)67(105)65(103)59(123-84)48-116-83-62(90-51(5)98)79(124-81-69(107)63(101)49(3)117-82(81)114)78(58(46-96)120-83)127-86-72(110)68(106)64(102)54(42-92)118-86/h38,40,49,52-59,61-88,92-96,99,101-114H,6-37,39,41-48H2,1-5H3,(H,89,97)(H,90,98)(H,91,100)/b40-38+/t49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67+,68-,69?,70+,71+,72?,73?,74?,75?,76+,77-,78+,79+,80-,81-,82+,83+,84-,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5NC(C)=O)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BI05 BKONDUNRCLMKMS-JWSQEDSNSA-N MNXM23786 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C91H160N3O40 -1 1936.2407 InChI=1S/C91H161N3O40/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(106)94-53(54(103)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-121-85-73(115)71(113)77(60(47-99)127-85)128-87-75(117)82(68(110)58(45-97)123-87)132-88-74(116)81(67(109)57(44-96)124-88)131-84-64(93-52(5)102)80(130-86-72(114)70(112)65(107)50(3)122-86)78(61(48-100)126-84)129-89-76(118)83(69(111)59(46-98)125-89)134-91(90(119)120)42-55(104)63(92-51(4)101)79(133-91)66(108)56(105)43-95/h20-21,38,40,50,53-61,63-89,95-100,103-105,107-118H,6-19,22-37,39,41-49H2,1-5H3,(H,92,101)(H,93,102)(H,94,106)(H,119,120)/p-1/b21-20-,40-38+/t50?,53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65+,66+,67-,68-,69-,70?,71+,72-,73?,74?,75?,76?,77+,78+,79?,80+,81-,82-,83-,84-,85+,86+,87-,88+,89-,91-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GH07 RAIOHSYUYIOTPP-MZBQTLOKSA-M MNXM23787 Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C79H140N3O32 -1 1643.9583 InChI=1S/C79H141N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-57(93)81-49(50(90)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)47-105-75-67(101)65(99)69(55(44-86)108-75)110-77-68(102)73(114-79(78(103)104)40-51(91)59(82-58(94)46-88)72(113-79)61(95)52(92)41-83)70(56(45-87)109-77)111-74-60(80-48(3)89)71(63(97)54(43-85)106-74)112-76-66(100)64(98)62(96)53(42-84)107-76/h18-19,36,38,49-56,59-77,83-88,90-92,95-102H,4-17,20-35,37,39-47H2,1-3H3,(H,80,89)(H,81,93)(H,82,94)(H,103,104)/p-1/b19-18-,38-36+/t49-,50+,51?,52+,53?,54?,55?,56?,59+,60?,61+,62-,63-,64-,65+,66?,67?,68?,69+,70-,71+,72?,73+,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CJ07 NEXVIWNAVRXUIH-VYLSMOEXSA-M MNXM23788 GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C88H158N2O43 0 1932.1837 InChI=1S/C88H158N2O43/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-56(101)90-46(47(100)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)44-118-82-67(111)65(109)74(54(42-97)125-82)127-83-68(112)66(110)75(55(43-98)126-83)128-84-70(114)77(60(104)50(38-93)120-84)130-86-72(116)79(62(106)52(40-95)122-86)132-88-73(117)80(63(107)53(41-96)124-88)133-87-71(115)78(61(105)51(39-94)123-87)131-85-69(113)76(59(103)49(37-92)121-85)129-81-57(89-45(3)99)64(108)58(102)48(36-91)119-81/h32,34,46-55,57-88,91-98,100,102-117H,4-31,33,35-44H2,1-3H3,(H,89,99)(H,90,101)/b34-32+/t46-,47+,48?,49?,50?,51?,52?,53?,54?,55?,57?,58-,59-,60-,61-,62-,63-,64+,65+,66+,67?,68?,69?,70?,71?,72?,73?,74+,75-,76-,77-,78-,79-,80-,81-,82+,83-,84-,85+,86+,87+,88+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8NC(C)=O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AX03 HDCOGQDIUIUDST-IGUQJLNLSA-N MNXM23789 4,7,10-hexadecatrienoic acid C16H25O2 -1 249.369 InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7,9-10,12-13H,2-5,8,11,14-15H2,1H3,(H,17,18)/p-1/b7-6+,10-9+,13-12+ CCCCC\C=C\C\C=C\C\C=C\CCC([O-])=O lipidmaps:LMFA01030134 SBIXFICRPNNLIR-YHTMAJSVSA-M MNXM23790 3,5-hexadienoic acid C6H7O2 -1 111.1191 InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-4H,1,5H2,(H,7,8)/p-1/b4-3+ [O-]C(=O)C\C=C\C=C lipidmaps:LMFA01030451 KRMCNXUYEWISGE-ONEGZZNKSA-M MNXM23791 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C90H155N5O45 -2 2027.2013 InChI=1S/C90H157N5O45/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-49(107)48(94-59(112)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)44-127-84-71(120)70(119)74(56(40-100)130-84)133-85-72(121)80(139-90(88(125)126)35-51(109)62(95-60(113)43-103)79(138-90)66(115)53(111)37-97)76(58(42-102)131-85)135-83-64(93-47(5)106)77(68(117)55(39-99)129-83)136-86-73(122)81(75(57(41-101)132-86)134-82-63(92-46(4)105)69(118)67(116)54(38-98)128-82)140-89(87(123)124)34-50(108)61(91-45(3)104)78(137-89)65(114)52(110)36-96/h30,32,48-58,61-86,96-103,107-111,114-122H,6-29,31,33-44H2,1-5H3,(H,91,104)(H,92,105)(H,93,106)(H,94,112)(H,95,113)(H,123,124)(H,125,126)/p-2/b32-30+/t48-,49+,50?,51?,52+,53+,54?,55?,56?,57?,58?,61+,62+,63?,64?,65+,66+,67-,68-,69+,70+,71?,72?,73?,74+,75-,76-,77+,78?,79?,80+,81+,82-,83-,84+,85-,86-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BX01 HQYWUIQMTBHVOP-UNNVGIPKSA-L MNXM23792 10E-Hexadecenal C16H30O 0 238.4088 InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h6-7,16H,2-5,8-15H2,1H3/b7-6+ [H]C(=O)CCCCCCCC\C=C\CCCCC lipidmaps:LMFA06000193 NBLCOWKIHZCSCF-VOTSOKGWSA-N MNXM23793 Galalpha1-4Galbeta-Cer(d18:1/24:1(15Z)) C54H101NO13 0 972.3786 InChI=1S/C54H101NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-46(59)55-42(43(58)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)41-65-53-51(64)49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h17-18,35,37,42-45,47-54,56-58,60-64H,3-16,19-34,36,38-41H2,1-2H3,(H,55,59)/b18-17-,37-35+/t42-,43+,44?,45?,47-,48-,49+,50?,51?,52-,53+,54-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0509AA07 MKOKWBRPIBQYJJ-TVENVUFESA-N MNXM23794 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C95H169N4O41 -1 2023.3611 InChI=1S/C95H170N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(113)99-56(57(110)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-127-90-77(121)76(120)83(65(51-106)133-90)136-92-79(123)86(72(116)61(47-102)129-92)138-88-68(97-54(4)108)74(118)81(63(49-104)131-88)134-91-78(122)85(71(115)60(46-101)128-91)137-89-69(98-55(5)109)75(119)82(64(50-105)132-89)135-93-80(124)87(73(117)62(48-103)130-93)140-95(94(125)126)44-58(111)67(96-53(3)107)84(139-95)70(114)59(112)45-100/h40,42,56-65,67-93,100-106,110-112,114-124H,6-39,41,43-52H2,1-5H3,(H,96,107)(H,97,108)(H,98,109)(H,99,113)(H,125,126)/p-1/b42-40+/t56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,67+,68?,69?,70+,71-,72-,73-,74+,75+,76+,77?,78?,79?,80?,81+,82+,83+,84?,85-,86-,87-,88-,89+,90+,91-,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FN06 CVBRPAJPOGKEOU-ORCTVZAISA-M MNXM23795 KDNalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C90H157N3O39 -2 1905.2074 InChI=1S/C90H159N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(106)93-54(55(101)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-121-84-74(114)72(112)78(61(48-97)124-84)128-85-75(115)73(113)77(62(49-98)125-85)127-83-66(92-53(4)100)79(71(111)63(126-83)51-122-89(87(117)118)43-56(102)65(91-52(3)99)80(130-89)68(108)58(104)45-94)129-86-76(116)82(70(110)60(47-96)123-86)132-90(88(119)120)44-57(103)67(107)81(131-90)69(109)59(105)46-95/h19-20,39,41,54-63,65-86,94-98,101-105,107-116H,5-18,21-38,40,42-51H2,1-4H3,(H,91,99)(H,92,100)(H,93,106)(H,117,118)(H,119,120)/p-2/b20-19-,41-39+/t54-,55+,56?,57?,58+,59+,60?,61?,62?,63?,65+,66?,67+,68+,69+,70-,71-,72+,73+,74?,75?,76?,77-,78+,79+,80?,81?,82-,83-,84+,85-,86-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CD08 DUBVPYFMYPBHPP-NGRXALNVSA-L MNXM23798 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C99H175N4O45 -1 2141.4491 InChI=1S/C99H176N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(117)103-56(57(114)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-133-93-79(127)77(125)84(64(49-109)140-93)142-96-80(128)88(72(120)60(45-105)136-96)145-91-68(101-54(5)112)75(123)83(63(48-108)138-91)141-95-81(129)89(73(121)61(46-106)135-95)146-92-69(102-55(6)113)87(85(65(50-110)139-92)143-94-78(126)76(124)70(118)52(3)134-94)144-97-82(130)90(74(122)62(47-107)137-97)148-99(98(131)132)43-58(115)67(100-53(4)111)86(147-99)71(119)59(116)44-104/h39,41,52,56-65,67-97,104-110,114-116,118-130H,7-38,40,42-51H2,1-6H3,(H,100,111)(H,101,112)(H,102,113)(H,103,117)(H,131,132)/p-1/b41-39+/t52?,56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,67+,68?,69?,70+,71+,72-,73-,74-,75+,76?,77+,78-,79?,80?,81?,82?,83+,84+,85+,86?,87+,88-,89-,90-,91-,92-,93+,94+,95-,96-,97-,99-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EM05 HXXDQPRGRXDOLJ-AEVWDZHCSA-M MNXM23799 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C88H157N3O37 0 1849.1861 InChI=1S/C88H157N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)71(110)77(59(47-97)122-84)123-86-74(113)80(67(106)56(44-94)118-86)127-83-62(90-51(5)99)78(65(104)55(43-93)117-83)125-87-75(114)79(66(105)57(45-95)119-87)126-82-61(89-50(4)98)68(107)76(58(46-96)121-82)124-88-81(70(109)64(103)54(42-92)120-88)128-85-72(111)69(108)63(102)49(3)116-85/h20-21,38,40,49,52-59,61-88,92-97,100,102-114H,6-19,22-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b21-20-,40-38+/t49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65+,66-,67-,68+,69?,70-,71+,72-,73?,74?,75?,76+,77+,78+,79-,80-,81?,82-,83-,84+,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AV07 DQGDAEDBGBYSML-RINGBQDHSA-N MNXM23800 Galalpha1-3(GalNAcbeta1-4Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0506AM00 MNXM23801 GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C66H122N2O23 0 1311.6745 InChI=1S/C66H122N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(75)68-44(45(74)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-84-64-57(81)55(79)60(48(40-71)87-64)89-65-58(82)56(80)61(49(41-72)88-65)90-66-59(83)62(53(77)47(39-70)86-66)91-63-51(67-43(3)73)54(78)52(76)46(38-69)85-63/h34,36,44-49,51-66,69-72,74,76-83H,4-33,35,37-42H2,1-3H3,(H,67,73)(H,68,75)/b36-34+/t44-,45+,46?,47?,48?,49?,51?,52-,53-,54+,55+,56+,57?,58?,59?,60+,61-,62-,63-,64+,65-,66-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AB04 JQUHSPIEUIPQKK-XRPLYRJSSA-N MNXM23802 2-(1,3-Benzodioxol-5-yl)-3,5,6,8-tetramethoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-one C25H26O9 0 470.4685 InChI=1S/C25H26O9/c1-13(2)9-10-31-25-23(29-5)20(27-3)17-18(26)22(28-4)19(34-21(17)24(25)30-6)14-7-8-15-16(11-14)33-12-32-15/h7-9,11H,10,12H2,1-6H3 COc1c(OCC=C(C)C)c(OC)c2oc(-c3ccc4OCOc4c3)c(OC)c(=O)c2c1OC lipidmaps:LMPK12113326 BIFYLTRGPHBXLP-UHFFFAOYSA-N MNXM23803 (E)-2-undecenal C11H20O 0 168.2759 InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3/b10-9+ CCCCCCCC\C=C\C=O chebi:132843 PANBRUWVURLWGY-MDZDMXLPSA-N MNXM23805 6beta,12alpha-Dihydroxy-5beta-cholan-24-oic Acid C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(7-10-22(27)28)16-8-9-17-15-12-20(25)18-6-4-5-11-23(18,2)19(15)13-21(26)24(16,17)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18+,19+,20-,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])CCCC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010428 LQKJAOUNQQFWQV-BDGPYREGSA-M MNXM23807 1,2-diacyl-3-O-(acyl1-6)-beta-D-galactosyl-sn-glycerol C12H15O11R3 0 [H][C@](CO[C@@H]1O[C@H](COC(*)=O)[C@H](O)C(O)C1O)(COC(*)=O)OC(*)=O lipidmaps:LMGL0501AE00 MNXM23808 4,6-octadecadiynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-11,16-17H2,1H3,(H,19,20)/p-1 CCCCCCCCCCCC#CC#CCCC([O-])=O lipidmaps:LMFA01030518 RGZWZLKPKGMDHL-UHFFFAOYSA-M MNXM23809 NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C103H178N5O47 -3 2238.5224 InChI=1S/C103H181N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(125)108-60(61(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-142-95-84(133)83(132)88(71(54-115)146-95)148-96-85(134)92(78(127)66(49-110)143-96)149-94-76(107-59(6)119)82(131)87(70(53-114)145-94)147-97-86(135)93(79(128)67(50-111)144-97)155-103(100(140)141)47-64(123)75(106-58(5)118)91(154-103)81(130)69(52-113)151-102(99(138)139)46-63(122)74(105-57(4)117)90(153-102)80(129)68(51-112)150-101(98(136)137)45-62(121)73(104-56(3)116)89(152-101)77(126)65(124)48-109/h41,43,60-71,73-97,109-115,120-124,126-135H,7-40,42,44-55H2,1-6H3,(H,104,116)(H,105,117)(H,106,118)(H,107,119)(H,108,125)(H,136,137)(H,138,139)(H,140,141)/p-3/b43-41+/t60-,61+,62?,63?,64?,65+,66?,67?,68+,69+,70?,71?,73+,74+,75+,76?,77+,78-,79-,80+,81+,82+,83+,84?,85?,86?,87+,88+,89?,90?,91?,92-,93-,94-,95+,96-,97-,101+,102+,103-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601ET06 CXRKBARYXJJBFR-PGSHEPDISA-K MNXM23810 (23R)-3alpha,7beta,23-Trihydroxy-5beta-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(10-20(27)22(28)29)16-4-5-17-21-18(7-9-24(16,17)3)23(2)8-6-15(25)11-14(23)12-19(21)26/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,20-,21+,23+,24-/m1/s1 [H][C@@](C)(C[C@@H](O)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010250 SLDVWYDDPPFGHK-XOMVUAHOSA-M MNXM23811 4-Methyl-24-ethyl-5alpha-cholestan-3beta-ol C30H54O 0 430.7492 InChI=1S/C30H54O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h19-28,31H,8-18H2,1-7H3/t20?,21-,22?,23?,24+,25-,26?,27?,28-,29+,30-/m0/s1 [H][C@@]12CCC3C4CC[C@H](C(C)CCC(CC)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@H]2C lipidmaps:LMST01040149 IUVIXFVDMWHMDU-HMDALQDZSA-N MNXM23812 5,7,3'-Trihydroxy-3,4'-dimethoxyflavone 8-C-rhamnopyranoside C23H23O11 -1 475.4227 InChI=1S/C23H24O11/c1-8-16(27)18(29)19(30)22(33-8)15-12(26)7-11(25)14-17(28)23(32-3)20(34-21(14)15)9-4-5-13(31-2)10(24)6-9/h4-8,16,18-19,22,24-27,29-30H,1-3H3/p-1/t8-,16-,18?,19?,22-/m0/s1 COc1ccc(cc1O)-c1oc2c([C@@H]3O[C@@H](C)[C@H](O)C(O)C3O)c([O-])cc(O)c2c(=O)c1OC lipidmaps:LMPK12112756 MLZXHJBYYFPYBF-LUJCKVLJSA-M MNXM23813 3alpha,11alpha,15beta-Trihydroxy-5beta-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-7-20(28)29)17-11-18(26)21-16-6-5-14-10-15(25)8-9-23(14,2)22(16)19(27)12-24(17,21)3/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16+,17-,18-,19-,21-,22-,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])C[C@@H](O)[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C lipidmaps:LMST04010108 PVXPAYSDAVZLBN-RBXXSSDBSA-M MNXM23814 Delphinidin 3-(6-malonylglucoside)-7,3'-di-(6-sinapoylglucoside) C58H61O33 -1 1286.0857 InChI=1S/C58H62O33/c1-78-30-9-22(10-31(79-2)44(30)67)5-7-40(63)82-19-36-46(69)49(72)52(75)56(89-36)85-25-15-27(59)26-17-35(88-58-54(77)51(74)48(71)38(91-58)21-84-42(65)18-39(61)62)55(86-29(26)16-25)24-13-28(60)43(66)34(14-24)87-57-53(76)50(73)47(70)37(90-57)20-83-41(64)8-6-23-11-32(80-3)45(68)33(12-23)81-4/h5-17,36-38,46-54,56-58,69-77H,18-21H2,1-4H3,(H5-,59,60,61,62,63,64,66,67,68)/p-1/t36?,37?,38?,46-,47-,48-,49+,50+,51+,52?,53?,54?,56-,57-,58-/m1/s1 COc1cc(\C=C\C(=O)OCC2O[C@@H](Oc3cc([O-])c4cc(O[C@@H]5OC(COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)C5O)c([o+]c4c3)-c3cc(O)c(O)c(O[C@@H]4OC(COC(=O)\C=C\c5cc(OC)c(O)c(OC)c5)[C@@H](O)[C@H](O)C4O)c3)C(O)[C@@H](O)[C@@H]2O)cc(OC)c1O lipidmaps:LMPK12010337 TUHQUCFOKRCXRT-AAFZZQLASA-M MNXM23815 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C81H143N4O36 -1 1749.0079 InChI=1S/C81H144N4O36/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(98)85-47(48(95)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-110-77-66(105)65(104)70(54(41-90)114-77)117-79-68(107)74(71(55(42-91)115-79)118-75-58(83-45(4)93)63(102)61(100)51(38-87)111-75)119-76-59(84-46(5)94)64(103)69(53(40-89)113-76)116-78-67(106)73(62(101)52(39-88)112-78)121-81(80(108)109)36-49(96)57(82-44(3)92)72(120-81)60(99)50(97)37-86/h32,34,47-55,57-79,86-91,95-97,99-107H,6-31,33,35-43H2,1-5H3,(H,82,92)(H,83,93)(H,84,94)(H,85,98)(H,108,109)/p-1/b34-32+/t47-,48+,49?,50+,51?,52?,53?,54?,55?,57+,58?,59?,60+,61-,62-,63+,64+,65+,66?,67?,68?,69+,70+,71-,72?,73-,74+,75-,76-,77+,78-,79-,81-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CW02 KSGWNYJYQSCLTR-OZOWMCDZSA-M MNXM23816 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C86H150N4O39 -2 1864.1157 InChI=1S/C86H152N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(104)90-50(51(100)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)46-118-80-70(111)69(110)73(59(45-96)122-80)123-81-71(112)77(66(107)56(42-93)120-81)125-79-63(89-49(5)99)74(65(106)55(41-92)119-79)124-82-72(113)78(67(108)57(43-94)121-82)129-86(84(116)117)39-53(102)62(88-48(4)98)76(128-86)68(109)58(44-95)126-85(83(114)115)38-52(101)61(87-47(3)97)75(127-85)64(105)54(103)40-91/h34,36,50-59,61-82,91-96,100-103,105-113H,6-33,35,37-46H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,104)(H,114,115)(H,116,117)/p-2/b36-34+/t50-,51+,52?,53?,54+,55?,56?,57?,58+,59?,61+,62+,63?,64+,65+,66-,67-,68+,69+,70?,71?,72?,73+,74+,75?,76?,77-,78-,79-,80+,81-,82-,85+,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DT03 FARWHBCLUSAOJD-LISGKSDASA-L MNXM23817 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C112H199N5O52 0 2447.7808 InChI=1S/C112H199N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-72(131)117-61(62(130)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-150-107-91(146)89(144)98(70(53-125)160-107)164-110-93(148)100(81(136)66(49-121)155-110)167-105-75(115-59(6)128)85(140)96(68(51-123)158-105)163-111-94(149)101(168-106-76(116-60(7)129)86(141)97(69(52-124)159-106)165-112-102(88(143)79(134)64(47-119)156-112)169-108-90(145)87(142)77(132)56(3)152-108)82(137)71(161-111)55-151-103-74(114-58(5)127)84(139)95(67(50-122)157-103)162-109-92(147)99(80(135)65(48-120)154-109)166-104-73(113-57(4)126)83(138)78(133)63(46-118)153-104/h42,44,56,61-71,73-112,118-125,130,132-149H,8-41,43,45-55H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b44-42+/t56?,61-,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77+,78-,79-,80-,81-,82-,83+,84+,85+,86+,87?,88-,89+,90-,91?,92?,93?,94?,95+,96+,97+,98+,99-,100-,101-,102?,103+,104-,105-,106-,107+,108+,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EG06 KOHQXZWHOPXKIV-CXISXPLFSA-N MNXM23818 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C106H186N6O53 0 2392.6194 InChI=1S/C106H186N6O53/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-66(128)112-54(55(127)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)47-146-102-84(141)83(140)89(64(46-121)156-102)158-103-85(142)95(79(136)61(43-118)153-103)164-100-71(111-53(7)126)92(76(133)60(42-117)151-100)161-106-88(145)96(165-101-70(110-52(6)125)91(75(132)59(41-116)152-101)160-105-87(144)94(78(135)63(45-120)155-105)163-99-68(108-50(4)123)82(139)73(130)57(39-114)150-99)80(137)65(157-106)48-147-97-69(109-51(5)124)90(74(131)58(40-115)148-97)159-104-86(143)93(77(134)62(44-119)154-104)162-98-67(107-49(3)122)81(138)72(129)56(38-113)149-98/h34,36,54-65,67-106,113-121,127,129-145H,8-33,35,37-48H2,1-7H3,(H,107,122)(H,108,123)(H,109,124)(H,110,125)(H,111,126)(H,112,128)/b36-34+/t54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70?,71?,72-,73-,74+,75+,76+,77-,78-,79-,80-,81+,82+,83+,84?,85?,86?,87?,88?,89+,90+,91+,92+,93-,94-,95-,96-,97+,98-,99+,100-,101-,102+,103-,104-,105-,106-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BK02 LJSUJJOQWRGYJY-KVAKFPJLSA-N MNXM23819 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C96H170N4O42 0 2052.3786 InChI=1S/C96H170N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(112)100-55(56(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-127-92-79(124)77(122)84(63(49-107)135-92)137-95-81(126)86(71(116)59(45-103)131-95)140-90-66(98-53(5)109)74(119)82(61(47-105)133-90)136-94-80(125)85(70(115)58(44-102)130-94)139-91-67(99-54(6)110)75(120)83(62(48-106)134-91)138-96-88(142-93-78(123)76(121)68(113)51(3)128-93)87(72(117)60(46-104)132-96)141-89-65(97-52(4)108)73(118)69(114)57(43-101)129-89/h21-22,39,41,51,55-63,65-96,101-107,111,113-126H,7-20,23-38,40,42-50H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/b22-21-,41-39+/t51?,55-,56+,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68+,69-,70-,71-,72-,73+,74+,75+,76?,77+,78-,79?,80?,81?,82+,83+,84+,85-,86-,87-,88?,89+,90-,91-,92+,93+,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AQ07 YWQHZRUZLLILNH-IONZSJJASA-N MNXM23821 Palargonidin 3-(6''-malonylsophoroside) C30H31O18 -1 679.5569 InChI=1S/C30H32O18/c31-9-18-22(38)24(40)26(42)29(46-18)48-28-25(41)23(39)19(10-43-21(37)8-20(35)36)47-30(28)45-17-7-14-15(34)5-13(33)6-16(14)44-27(17)11-1-3-12(32)4-2-11/h1-7,18-19,22-26,28-31,38-42H,8-10H2,(H3-,32,33,34,35,36)/p-1/t18?,19?,22-,23-,24?,25?,26-,28?,29+,30-/m1/s1 OCC1O[C@@H](OC2C(O)[C@H](O)C(COC(=O)CC([O-])=O)O[C@H]2Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)C(O)[C@@H]1O lipidmaps:LMPK12010034 XTJQZPLDJBNHHN-DXGZIMCUSA-M MNXM23822 5,7,2',4',6'-Pentamethoxyflavone C20H20O7 0 372.3686 InChI=1S/C20H20O7/c1-22-11-7-15(25-4)20(16(8-11)26-5)18-10-13(21)19-14(24-3)6-12(23-2)9-17(19)27-18/h6-10H,1-5H3 COc1cc(OC)c(c(OC)c1)-c1cc(=O)c2c(OC)cc(OC)cc2o1 lipidmaps:LMPK12110951 BZDNMWJCXMJWNR-UHFFFAOYSA-N MNXM23823 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C121H212N5O60 -1 2696.976 InChI=1S/C121H213N5O60/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-76(143)126-63(64(140)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)56-165-113-96(159)93(156)103(74(55-135)175-113)179-116-97(160)105(84(147)68(49-129)169-116)181-111-79(124-61(6)138)89(152)100(72(53-133)173-111)177-117-98(161)106(182-112-80(125-62(7)139)90(153)101(73(54-134)174-112)178-118-99(162)107(85(148)69(50-130)170-118)186-121(120(163)164)46-65(141)77(122-59(4)136)104(185-121)82(145)66(142)47-127)87(150)75(176-117)57-166-110-78(123-60(5)137)88(151)102(71(52-132)172-110)180-119-109(184-114-94(157)91(154)81(144)58(3)167-114)108(86(149)70(51-131)171-119)183-115-95(158)92(155)83(146)67(48-128)168-115/h42,44,58,63-75,77-119,127-135,140-142,144-162H,8-41,43,45-57H2,1-7H3,(H,122,136)(H,123,137)(H,124,138)(H,125,139)(H,126,143)(H,163,164)/p-1/b44-42+/t58?,63-,64+,65?,66+,67?,68?,69?,70?,71?,72?,73?,74?,75?,77+,78?,79?,80?,81+,82+,83-,84-,85-,86-,87-,88+,89+,90+,91?,92-,93+,94-,95?,96?,97?,98?,99?,100+,101+,102+,103+,104?,105-,106-,107-,108-,109?,110+,111-,112-,113+,114+,115-,116-,117-,118-,119-,121-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FZ06 QZBXAIIIWXXANQ-DFNUVVGYSA-M MNXM23824 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0506AL00 MNXM23825 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside C31H38O15 0 650.6244 InChI=1S/C31H38O15/c1-12-17(40-4)9-19(21-23(34)15(11-42-28(12)21)14-6-7-16(39-3)18(8-14)41-5)44-31-29(26(37)24(35)20(10-32)45-31)46-30-27(38)25(36)22(33)13(2)43-30/h6-9,11,13,20,22,24-27,29-33,35-38H,10H2,1-5H3 COc1ccc(cc1OC)-c1coc2c(C)c(OC)cc(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)c2c1=O hmdb:HMDB30627 HBIBVIWVUMZFQY-UHFFFAOYSA-N MNXM23826 Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C100H179N3O45 0 2143.4844 InChI=1S/C100H179N3O45/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(113)103-56(57(112)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)50-131-94-81(128)77(124)84(61(47-107)140-94)141-98-82(129)89(71(118)59(45-105)135-98)146-92-65(101-54(6)110)87(144-95-78(125)73(120)67(114)51(3)132-95)85(62(48-108)138-92)142-99-83(130)90(72(119)60(46-106)136-99)147-93-66(102-55(7)111)88(145-96-79(126)74(121)68(115)52(4)133-96)86(63(49-109)139-93)143-100-91(76(123)70(117)58(44-104)137-100)148-97-80(127)75(122)69(116)53(5)134-97/h40,42,51-53,56-63,65-100,104-109,112,114-130H,8-39,41,43-50H2,1-7H3,(H,101,110)(H,102,111)(H,103,113)/b42-40+/t51?,52?,53?,56-,57+,58?,59?,60?,61?,62?,63?,65?,66?,67+,68+,69+,70-,71-,72-,73?,74?,75?,76-,77+,78-,79-,80-,81?,82?,83?,84+,85+,86+,87+,88+,89-,90-,91?,92-,93-,94+,95+,96+,97+,98-,99-,100-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BA05 NZAUJCBBYUFYFR-OFELIXIPSA-N MNXM23827 Fucalpha1-2Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C66H120N2O27 0 1373.6562 InChI=1S/C66H120N2O27/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(74)40(68-46(75)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-86-63-56(84)53(81)59(44(35-71)90-63)93-65-57(85)54(82)58(45(36-72)91-65)92-62-47(67-39(4)73)60(50(78)43(34-70)88-62)94-66-61(52(80)49(77)42(33-69)89-66)95-64-55(83)51(79)48(76)38(3)87-64/h29,31,38,40-45,47-66,69-72,74,76-85H,5-28,30,32-37H2,1-4H3,(H,67,73)(H,68,75)/b31-29+/t38?,40-,41+,42?,43?,44?,45?,47?,48+,49-,50-,51?,52-,53+,54+,55-,56?,57?,58-,59+,60+,61?,62-,63+,64+,65-,66-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AI01 KDPWLURBQJSPDJ-BQHBRMOUSA-N MNXM23828 Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C96H171N3O41 0 2023.3804 InChI=1S/C96H171N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-64(109)99-56(57(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-125-91-79(122)76(119)83(62(49-104)133-91)135-95-80(123)86(70(113)59(46-101)129-95)138-89-65(97-54(5)106)72(115)82(61(48-103)131-89)134-94-81(124)87(71(114)60(47-102)128-94)139-90-66(98-55(6)107)85(137-92-77(120)73(116)67(110)52(3)126-92)84(63(50-105)132-90)136-96-88(75(118)69(112)58(45-100)130-96)140-93-78(121)74(117)68(111)53(4)127-93/h21-22,41,43,52-53,56-63,65-96,100-105,108,110-124H,7-20,23-40,42,44-51H2,1-6H3,(H,97,106)(H,98,107)(H,99,109)/b22-21-,43-41+/t52?,53?,56-,57+,58?,59?,60?,61?,62?,63?,65?,66?,67+,68+,69-,70-,71-,72+,73?,74?,75-,76+,77-,78-,79?,80?,81?,82+,83+,84+,85+,86-,87-,88?,89-,90-,91+,92+,93+,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AZ08 NBEDWSSYQLHQHB-CTMWXGFRSA-N MNXM23829 (1S,2S)-3-oxo-2-pentyl-cyclopentaneoctanoic acid C18H31O3 -1 295.4375 InChI=1S/C18H32O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h15-16H,2-14H2,1H3,(H,20,21)/p-1/t15-,16-/m0/s1 CCCCC[C@H]1[C@@H](CCCCCCCC([O-])=O)CCC1=O lipidmaps:LMFA02010013 ITXGIRZCCUTEJX-HOTGVXAUSA-M MNXM23830 GalNAcbeta1-3Galalpha1-3(GalNAcbeta1-4Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0506AJ00 MNXM23831 11-Chloro-8E,10E-undecadien-1-ol C11H19ClO 0 202.721 InChI=1S/C11H19ClO/c12-10-8-6-4-2-1-3-5-7-9-11-13/h4,6,8,10,13H,1-3,5,7,9,11H2/b6-4+,10-8+ OCCCCCCC\C=C\C=C\Cl lipidmaps:LMFA05000143 DCAPJKJJDGWZRB-ONNLMXTPSA-N MNXM23832 Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C82H148N2O32 0 1674.0467 InChI=1S/C82H148N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(92)84-51(52(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-105-78-70(103)66(99)73(56(46-88)110-78)113-81-71(104)67(100)72(57(47-89)111-81)112-77-59(83-50(4)90)74(62(95)54(44-86)107-77)114-82-76(116-79-68(101)64(97)60(93)49(3)106-79)75(63(96)55(45-87)109-82)115-80-69(102)65(98)61(94)53(43-85)108-80/h19-20,39,41,49,51-57,59-82,85-89,91,93-104H,5-18,21-38,40,42-48H2,1-4H3,(H,83,90)(H,84,92)/b20-19-,41-39+/t49?,51-,52+,53?,54?,55?,56?,57?,59?,60+,61-,62-,63-,64?,65-,66+,67+,68-,69?,70?,71?,72-,73+,74+,75-,76?,77-,78+,79+,80+,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AK08 DNPDYSPNCSSSND-BIXVSZHYSA-N MNXM23833 24-Nor-5beta-cholane-3alpha,7beta,22,23-tetrol C23H40O4 0 380.5613 InChI=1S/C23H40O4/c1-13(20(27)12-24)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(25)10-14(22)11-19(21)26/h13-21,24-27H,4-12H2,1-3H3/t13-,14-,15+,16+,17-,18-,19-,20?,21-,22-,23+/m0/s1 [H][C@@](C)(C(O)CO)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04060005 ASYNKIUHLPMXKX-RDSJKYLBSA-N MNXM23834 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C84H151N3O37 0 1795.0956 InChI=1S/C84H151N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(97)87-48(49(96)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-111-80-69(108)67(106)72(55(43-93)118-80)119-82-70(109)75(63(102)53(41-91)115-82)122-78-57(85-46(4)94)73(61(100)51(39-89)113-78)120-83-71(110)76(64(103)54(42-92)116-83)123-79-58(86-47(5)95)74(62(101)52(40-90)114-79)121-84-77(66(105)60(99)50(38-88)117-84)124-81-68(107)65(104)59(98)45(3)112-81/h34,36,45,48-55,57-84,88-93,96,98-110H,6-33,35,37-44H2,1-5H3,(H,85,94)(H,86,95)(H,87,97)/b36-34+/t45?,48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59+,60-,61+,62+,63-,64-,65?,66-,67+,68-,69?,70?,71?,72+,73+,74+,75-,76-,77?,78-,79-,80+,81+,82-,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AN03 RPRCBJNPUJJELJ-CCUUDEIFSA-N MNXM23835 NeuAcalpha2-6Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C85H152N3O36 -1 1792.1154 InChI=1S/C85H153N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(99)88-51(52(96)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-113-80-71(108)69(106)74(58(46-93)118-80)120-82-73(110)78(67(104)57(45-92)116-82)123-83-72(109)77(66(103)56(44-91)117-83)122-79-62(87-50(4)95)75(65(102)55(43-90)115-79)121-81-70(107)68(105)64(101)59(119-81)48-114-85(84(111)112)41-53(97)61(86-49(3)94)76(124-85)63(100)54(98)42-89/h37,39,51-59,61-83,89-93,96-98,100-110H,5-36,38,40-48H2,1-4H3,(H,86,94)(H,87,95)(H,88,99)(H,111,112)/p-1/b39-37+/t51-,52+,53?,54+,55?,56?,57?,58?,59?,61+,62?,63+,64-,65-,66-,67-,68-,69+,70?,71?,72?,73?,74+,75+,76?,77-,78-,79-,80+,81-,82-,83+,85+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GL05 KOUBDZYTZBRJQB-YOCCJUBYSA-M MNXM23836 estra-5,7,9-triene-3alpha,17alpha-diol C18H24O2 0 272.382 InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,4,8,12-13,16-17,19-20H,3,5-7,9-10H2,1H3/t12-,13?,16+,17-,18+/m1/s1 [H][C@@]12CC[C@@H](O)[C@@]1(C)CC=C1C3CC[C@@H](O)CC3=CC=C21 lipidmaps:LMST02010017 QASJULPJZBSJSM-CPVMLHKISA-N MNXM23837 2-ethyl-dodecanoic acid C14H27O2 -1 227.3635 InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13(4-2)14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/p-1 CCCCCCCCCCC(CC)C([O-])=O lipidmaps:LMFA01020158 SDKATVAEMVYSAB-UHFFFAOYSA-M MNXM23838 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C110H196N4O51 0 2390.7294 InChI=1S/C110H196N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(127)114-60(61(126)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-146-104-88(142)84(138)93(67(51-120)156-104)158-109-89(143)98(77(131)63(47-116)151-109)163-101-71(111-57(5)123)80(134)92(66(50-119)153-101)157-108-90(144)99(78(132)64(48-117)150-108)164-103-73(113-59(7)125)97(162-106-86(140)82(136)75(129)56(4)148-106)95(69(53-122)155-103)160-110-91(145)100(79(133)65(49-118)152-110)165-102-72(112-58(6)124)96(161-105-85(139)81(135)74(128)55(3)147-105)94(68(52-121)154-102)159-107-87(141)83(137)76(130)62(46-115)149-107/h42,44,55-56,60-69,71-110,115-122,126,128-145H,8-41,43,45-54H2,1-7H3,(H,111,123)(H,112,124)(H,113,125)(H,114,127)/b44-42+/t55?,56?,60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74+,75+,76-,77-,78-,79-,80+,81?,82?,83-,84+,85-,86-,87?,88?,89?,90?,91?,92+,93+,94+,95+,96+,97+,98-,99-,100-,101-,102-,103-,104+,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BC06 KOXLBDVDTSTQIL-SSFKQJKUSA-N MNXM23839 4Z,7Z,10Z,13Z-eicosatetraenoic acid C20H31O2 -1 303.4595 InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-8,10-11,13-14,16-17H,2-6,9,12,15,18-19H2,1H3,(H,21,22)/p-1/b8-7-,11-10-,14-13-,17-16- CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O lipidmaps:LMFA01030390 YNVYKJQCWARJFA-ZKWNWVNESA-M MNXM23840 Galalpha1-3(Fucalpha1-2)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C64H119NO22 0 1254.6232 InChI=1S/C64H119NO22/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-48(70)65-43(44(69)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)41-80-61-57(79)54(76)58(47(40-68)84-61)85-64-60(87-62-55(77)52(74)49(71)42(3)81-62)59(51(73)46(39-67)83-64)86-63-56(78)53(75)50(72)45(38-66)82-63/h34,36,42-47,49-64,66-69,71-79H,4-33,35,37-41H2,1-3H3,(H,65,70)/b36-34+/t42?,43-,44+,45?,46?,47?,49+,50-,51-,52?,53-,54+,55-,56?,57?,58+,59-,60?,61+,62+,63+,64-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DI04 WBJWVQBDHZBOAM-FAIWLADMSA-N MNXM23841 GlcNAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C76H139N3O28 0 1542.9202 InChI=1S/C76H139N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(88)79-49(50(87)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-98-74-65(95)64(94)69(55(45-84)103-74)105-76-67(97)71(61(91)53(43-82)101-76)107-73-58(78-48(4)86)63(93)68(54(44-83)102-73)104-75-66(96)70(60(90)52(42-81)100-75)106-72-57(77-47(3)85)62(92)59(89)51(41-80)99-72/h37,39,49-55,57-76,80-84,87,89-97H,5-36,38,40-46H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b39-37+/t49-,50+,51?,52?,53?,54?,55?,57?,58?,59+,60-,61-,62+,63+,64+,65?,66?,67?,68+,69+,70-,71-,72+,73-,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CE05 QWFVJSFEXRSKDS-NHLGKYPMSA-N MNXM23842 trans-Dodec-2-enoyl-[acp] C12H21OSR 0 CCCCCCCCC\C=C\C(=O)S[*] chebi:10725 MNXM23843 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C88H159N3O36 0 1835.2026 InChI=1S/C88H159N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(100)91-53(54(99)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)48-114-84-74(112)71(109)76(58(46-95)121-84)122-87-75(113)79(66(104)56(44-93)118-87)125-83-62(90-52(6)98)78(77(59(47-96)120-83)123-85-72(110)69(107)63(101)49(3)115-85)124-88-81(127-86-73(111)70(108)64(102)50(4)116-86)80(67(105)57(45-94)119-88)126-82-61(89-51(5)97)68(106)65(103)55(43-92)117-82/h39,41,49-50,53-59,61-88,92-96,99,101-113H,7-38,40,42-48H2,1-6H3,(H,89,97)(H,90,98)(H,91,100)/b41-39+/t49?,50?,53-,54+,55?,56?,57?,58?,59?,61?,62?,63+,64+,65-,66-,67-,68+,69?,70?,71+,72-,73-,74?,75?,76+,77+,78+,79-,80-,81?,82+,83-,84+,85+,86+,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AH05 LIYPHUSUAKFGAB-NGEQBAPASA-N MNXM23844 Fucalpha2-3Galbeta1-3GalNAcbeta1-4Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C82H148N2O32 0 1674.0467 InChI=1S/C82H148N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(92)84-51(52(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-105-79-67(100)64(97)72(55(45-87)109-79)114-81-69(102)66(99)73(57(47-89)111-81)115-80-68(101)65(98)71(56(46-88)110-80)113-78-59(83-50(4)90)74(61(94)53(43-85)107-78)116-82-70(103)75(62(95)54(44-86)108-82)112-76-63(96)60(93)49(3)106-77(76)104/h19-20,39,41,49,51-57,59-82,85-89,91,93-104H,5-18,21-38,40,42-48H2,1-4H3,(H,83,90)(H,84,92)/b20-19-,41-39+/t49?,51-,52+,53?,54?,55?,56?,57?,59?,60+,61-,62-,63?,64+,65+,66+,67?,68?,69?,70?,71-,72+,73-,74+,75-,76-,77+,78-,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5O)C4NC(C)=O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BM08 XDBYTFSJOAUKDE-MHWUFYKLSA-N MNXM23845 3,12-Dioxo-5beta-chol-6-en-24-oic Acid C24H33O4 -1 385.517 InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,14-15,17-20H,4,7-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,17+,18-,19+,20+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C=C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010351 QYRFTAHJXQIHPE-ZEZONBOOSA-M MNXM23846 26-hydroxyhexacosanoate C26H51O3 -1 411.6819 InChI=1S/C26H52O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h27H,1-25H2,(H,28,29)/p-1 OCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O chebi:76305 GGDUSUKUCOFETL-UHFFFAOYSA-M MNXM23847 NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C65H119N2O21 -1 1264.6417 InChI=1S/C65H120N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h36,38,46-51,53-63,68-70,72-74,76-80H,4-35,37,39-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/p-1/b38-36+/t46-,47+,48?,49+,50?,51?,53+,54+,55-,56+,57?,58?,59+,60?,61-,62+,63-,65-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AJ05 JUZJEIYRVNAPCT-FGPNDOOYSA-M MNXM23848 7,8,2',4'-Tetrahydroxyisoflavone C15H9O6 -1 285.2289 InChI=1S/C15H10O6/c16-7-1-2-8(12(18)5-7)10-6-21-15-9(13(10)19)3-4-11(17)14(15)20/h1-6,16-18,20H/p-1 Oc1ccc(c(O)c1)-c1coc2c(O)c([O-])ccc2c1=O lipidmaps:LMPK12050149 MMEMQPVSEZVECO-UHFFFAOYSA-M MNXM23849 Galbeta1-3GalNAcbeta1-4(KDNalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C69H123N2O31 -1 1476.7103 InChI=1S/C69H124N2O31/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-41(78)40(71-48(81)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)38-93-65-57(89)55(87)59(46(36-75)96-65)98-67-58(90)63(102-69(68(91)92)32-42(79)50(82)62(101-69)51(83)43(80)33-72)60(47(37-76)97-67)99-64-49(70-39(3)77)61(53(85)45(35-74)94-64)100-66-56(88)54(86)52(84)44(34-73)95-66/h28,30,40-47,49-67,72-76,78-80,82-90H,4-27,29,31-38H2,1-3H3,(H,70,77)(H,71,81)(H,91,92)/p-1/b30-28+/t40-,41+,42?,43+,44?,45?,46?,47?,49?,50+,51+,52-,53-,54-,55+,56?,57?,58?,59+,60-,61+,62?,63+,64-,65+,66-,67-,69-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DF01 SINREEVVZHGWRO-ROYDBZOKSA-M MNXM23850 5,6,7,3',4'-Pentahydroxy-8-methoxyflavone 7-apioside C21H20O12 0 464.3763 InChI=1S/C21H20O12/c1-30-18-16-13(11(25)5-12(32-16)8-2-3-9(23)10(24)4-8)14(26)15(27)17(18)33-20-19(28)21(29,6-22)7-31-20/h2-5,19-20,22-24,26-29H,6-7H2,1H3/t19-,20-,21+/m0/s1 COc1c(O[C@@H]2OC[C@](O)(CO)[C@H]2O)c(O)c(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1 lipidmaps:LMPK12111456 IXFAKKDXPKSFDT-PCCBWWKXSA-N MNXM23851 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601FI00 MNXM23852 17Z-pentacosenoic acid C25H47O2 -1 379.64 InChI=1S/C25H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h8-9H,2-7,10-24H2,1H3,(H,26,27)/p-1/b9-8- CCCCCCC\C=C/CCCCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030419 CNSUGAOPCQLYKZ-HJWRWDBZSA-M MNXM23853 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,22Z-dien-9-one. C30H48O5 0 488.6991 InChI=1S/C30H48O5/c1-18(2)19(3)8-9-20(4)24-10-11-25(29(24,6)14-15-35-21(5)31)23-17-27(33)26-16-22(32)12-13-30(26,7)28(23)34/h8-9,17-20,22,24-27,32-33H,10-16H2,1-7H3/b9-8-/t19?,20-,22+,24-,25+,26-,27+,29-,30+/m1/s1 [H][C@@](C)(\C=C/C(C)C(C)C)[C@@]1([H])CC[C@@]([H])(C2=C[C@H](O)[C@@]3([H])C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCOC(C)=O lipidmaps:LMST01031104 FROIKMSNOWQOFC-XZWVTAEMSA-N MNXM23854 Galalpha1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0504BU00 MNXM23855 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C116H200N6O59 -2 2622.8351 InChI=1S/C116H202N6O59/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-74(142)122-60(61(137)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)53-162-108-90(153)89(152)98(72(52-131)170-108)175-109-91(154)101(82(145)66(46-125)164-109)176-106-78(120-58(6)135)87(150)96(70(50-129)168-106)172-110-92(155)102(177-107-79(121-59(7)136)88(151)97(71(51-130)169-107)174-112-94(157)104(84(147)68(48-127)166-112)181-116(114(160)161)43-63(139)76(118-56(4)133)100(179-116)81(144)65(141)45-124)85(148)73(171-110)54-163-105-77(119-57(5)134)86(149)95(69(49-128)167-105)173-111-93(156)103(83(146)67(47-126)165-111)180-115(113(158)159)42-62(138)75(117-55(3)132)99(178-115)80(143)64(140)44-123/h38,40,60-73,75-112,123-131,137-141,143-157H,8-37,39,41-54H2,1-7H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,136)(H,122,142)(H,158,159)(H,160,161)/p-2/b40-38+/t60-,61+,62?,63?,64+,65+,66?,67?,68?,69?,70?,71?,72?,73?,75+,76+,77?,78?,79?,80+,81+,82-,83-,84-,85-,86+,87+,88+,89+,90?,91?,92?,93?,94?,95+,96+,97+,98+,99?,100?,101-,102-,103-,104-,105+,106-,107+,108+,109-,110-,111-,112-,115-,116-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FQ04 BGLHCWDLLIXRKN-RPPLZEIRSA-L MNXM23856 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide C25H37O8 -1 465.557 InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/p-1/t12-,13+,14-,15-,16-,18?,19-,20-,21?,23+,24-,25-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1OC([C@@H](O)C(O)[C@@H]1O)C([O-])=O lipidmaps:LMST05010001 VFUIRAVTUVCQTF-KTMONSPFSA-M MNXM23857 Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C82H149N3O33 0 1705.0608 InChI=1S/C82H149N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-69(104)67(102)73(57(46-91)113-79)115-82-70(105)75(63(98)54(43-88)111-82)117-77-59(83-48(3)92)65(100)72(56(45-90)112-77)114-81-71(106)76(64(99)55(44-89)110-81)118-78-60(84-49(4)93)74(62(97)53(42-87)108-78)116-80-68(103)66(101)61(96)52(41-86)109-80/h37,39,50-57,59-82,86-91,94,96-106H,5-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62+,63-,64-,65+,66-,67+,68?,69?,70?,71?,72+,73+,74+,75-,76-,77-,78-,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BG05 MVGXWIOXCDMMOU-CXEJHMNESA-N MNXM23859 GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C60H112N2O18 0 1149.5339 InChI=1S/C60H112N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-48(68)62-43(44(67)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)41-75-59-54(73)52(71)57(46(39-64)77-59)80-60-55(74)53(72)56(47(40-65)78-60)79-58-49(61-42(3)66)51(70)50(69)45(38-63)76-58/h34,36,43-47,49-60,63-65,67,69-74H,4-33,35,37-41H2,1-3H3,(H,61,66)(H,62,68)/b36-34+/t43-,44+,45?,46?,47?,49?,50-,51+,52+,53+,54?,55?,56-,57+,58-,59+,60-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AA04 WEORQUFMQXRODD-NQZHURGZSA-N MNXM23860 9-OAc-NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C81H137N4O38 -3 1774.9601 InChI=1S/C81H140N4O38/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(94)48(85-58(99)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-114-74-67(105)66(104)69(57(41-89)116-74)117-75-68(106)73(63(101)54(38-86)115-75)123-81(78(111)112)37-52(97)61(84-46(5)92)72(122-81)65(103)56(40-88)119-80(77(109)110)36-51(96)60(83-45(4)91)71(121-80)64(102)55(39-87)118-79(76(107)108)35-50(95)59(82-44(3)90)70(120-79)62(100)53(98)43-113-47(6)93/h31,33,48-57,59-75,86-89,94-98,100-106H,7-30,32,34-43H2,1-6H3,(H,82,90)(H,83,91)(H,84,92)(H,85,99)(H,107,108)(H,109,110)(H,111,112)/p-3/b33-31+/t48-,49+,50?,51?,52?,53+,54?,55+,56+,57?,59+,60+,61+,62+,63-,64+,65+,66+,67?,68?,69+,70?,71?,72?,73-,74+,75-,79+,80+,81-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)COC(C)=O)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BK01 GHODAQNVPUCFDU-ZOPFCKSDSA-K MNXM23862 9E,11Z,13Z-octadecatrienoic acid C18H29O2 -1 277.4222 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/p-1/b6-5-,8-7-,10-9+ CCCC\C=C/C=C\C=C\CCCCCCCC([O-])=O lipidmaps:LMFA01030347 CUXYLFPMQMFGPL-YXABPGESSA-M MNXM23863 5,2',5'-Trihydroxy-7,8-dimethoxyflavanone C17H16O7 0 332.3047 InChI=1S/C17H16O7/c1-22-14-7-12(21)15-11(20)6-13(24-17(15)16(14)23-2)9-5-8(18)3-4-10(9)19/h3-5,7,13,18-19,21H,6H2,1-2H3 COc1cc(O)c2C(=O)CC(Oc2c1OC)c1cc(O)ccc1O lipidmaps:LMPK12140646 GEYJPRIXUQREOJ-UHFFFAOYSA-N MNXM23864 (5Z,9Z)-5,9-hexacosadienoic acid C26H47O2 -1 391.6507 InChI=1S/C26H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h17-18,21-22H,2-16,19-20,23-25H2,1H3,(H,27,28)/p-1/b18-17-,22-21- CCCCCCCCCCCCCCCC\C=C/CC\C=C/CCCC([O-])=O chebi:86419 IEXIHWCBQMQDHC-BJVJUIIASA-M MNXM23865 Galbeta1-4GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C80H145N3O33 0 1677.0076 InChI=1S/C80H145N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(93)83-48(49(92)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-105-77-67(102)65(100)71(54(43-88)110-77)113-80-69(104)74(72(55(44-89)111-80)114-75-57(81-46(3)90)62(97)59(94)50(39-84)106-75)116-79-68(103)73(61(96)52(41-86)108-79)115-76-58(82-47(4)91)63(98)70(53(42-87)109-76)112-78-66(101)64(99)60(95)51(40-85)107-78/h35,37,48-55,57-80,84-89,92,94-104H,5-34,36,38-45H2,1-4H3,(H,81,90)(H,82,91)(H,83,93)/b37-35+/t48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59-,60-,61-,62+,63+,64-,65+,66?,67?,68?,69?,70+,71+,72-,73-,74+,75-,76-,77+,78-,79+,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DQ04 NGBSEGJUJQDPDC-MOMPSOGVSA-N MNXM23866 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C91H159N4O45 -1 2029.2365 InChI=1S/C91H160N4O45/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(106)48(95-58(109)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-125-85-71(119)69(117)76(56(41-101)132-85)134-87-72(120)81(65(113)52(37-97)127-87)138-84-61(94-47(6)105)79(136-86-70(118)68(116)62(110)44(3)126-86)77(57(42-102)131-84)135-88-73(121)80(64(112)53(38-98)128-88)137-83-60(93-46(5)104)67(115)75(55(40-100)130-83)133-89-74(122)82(66(114)54(39-99)129-89)140-91(90(123)124)35-50(107)59(92-45(4)103)78(139-91)63(111)51(108)36-96/h31,33,44,48-57,59-89,96-102,106-108,110-122H,7-30,32,34-43H2,1-6H3,(H,92,103)(H,93,104)(H,94,105)(H,95,109)(H,123,124)/p-1/b33-31+/t44?,48-,49+,50?,51+,52?,53?,54?,55?,56?,57?,59+,60?,61?,62+,63+,64-,65-,66-,67+,68?,69+,70-,71?,72?,73?,74?,75+,76+,77+,78?,79+,80-,81-,82-,83-,84-,85+,86+,87-,88-,89-,91-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FJ01 QDYRYSIMQYZYGK-CNVJDXFASA-M MNXM23867 5,6,3',4'-Tetrahydroxy-3,7,8-trimethoxyflavone C18H16O9 0 376.3142 InChI=1S/C18H16O9/c1-24-16-12(22)10-11(21)13(23)17(25-2)18(26-3)15(10)27-14(16)7-4-5-8(19)9(20)6-7/h4-6,19-21,23H,1-3H3 COc1c(O)c(O)c2c(oc(-c3ccc(O)c(O)c3)c(OC)c2=O)c1OC lipidmaps:LMPK12113331 YQCBMLNWGMLSHD-UHFFFAOYSA-N MNXM23868 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C77H138N3O31 -1 1601.9217 InChI=1S/C77H139N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(90)80-48(49(87)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-102-73-66(98)64(96)69(54(43-84)106-73)109-75-67(99)71(61(93)52(41-82)104-75)110-72-58(79-47(4)86)62(94)68(53(42-83)105-72)108-74-65(97)63(95)60(92)55(107-74)45-103-77(76(100)101)39-50(88)57(78-46(3)85)70(111-77)59(91)51(89)40-81/h35,37,48-55,57-75,81-84,87-89,91-99H,5-34,36,38-45H2,1-4H3,(H,78,85)(H,79,86)(H,80,90)(H,100,101)/p-1/b37-35+/t48-,49+,50?,51+,52?,53?,54?,55?,57+,58?,59+,60-,61-,62+,63-,64+,65?,66?,67?,68+,69+,70?,71-,72-,73+,74-,75-,77+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601ED04 KRBNINVDAKTUSV-QCDQTJQBSA-M MNXM23869 Malvidin 3-O-[6-O-(4-O-(4-O-(6-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-trans-p-coumaroyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside] C53H56O26 0 1108.9961 InChI=1S/C53H56O26/c1-22-49(79-39(59)13-7-23-4-9-27(10-5-23)74-52-46(66)43(63)41(61)36(77-52)20-71-38(58)12-8-24-6-11-29(55)31(57)14-24)45(65)48(68)51(73-22)72-21-37-42(62)44(64)47(67)53(78-37)76-35-19-28-30(56)17-26(54)18-32(28)75-50(35)25-15-33(69-2)40(60)34(16-25)70-3/h4-19,22,36-37,41-49,51-53,61-68H,20-21H2,1-3H3,(H4-,54,55,56,57,58,60)/b13-7+/t22?,36?,37-,41-,42-,43+,44?,45?,46?,47?,48+,49+,51-,52-,53-/m1/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO[C@@H]2OC(C)[C@H](OC(=O)\C=C\c3ccc(O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)C4O)cc3)C(O)[C@@H]2O)[C@@H](O)C(O)C1O lipidmaps:LMPK12010407 QEXIJXCCZOALAC-OQCPZXCCSA-N MNXM23870 Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C92H162N4O39 -2 1948.2752 InChI=1S/C92H164N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(110)96-56(57(105)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-124-86-77(118)75(116)79(63(49-100)127-86)130-88-78(119)84(135-92(90(122)123)45-59(107)68(94-54(4)103)83(134-92)71(112)61(109)47-98)80(64(50-101)128-88)131-85-69(95-55(5)104)81(132-87-76(117)74(115)72(113)62(48-99)126-87)73(114)65(129-85)52-125-91(89(120)121)44-58(106)67(93-53(3)102)82(133-91)70(111)60(108)46-97/h40,42,56-65,67-88,97-101,105-109,111-119H,6-39,41,43-52H2,1-5H3,(H,93,102)(H,94,103)(H,95,104)(H,96,110)(H,120,121)(H,122,123)/p-2/b42-40+/t56-,57+,58?,59?,60+,61+,62?,63?,64?,65?,67+,68+,69?,70+,71+,72-,73-,74-,75+,76?,77?,78?,79+,80-,81+,82?,83?,84+,85-,86+,87-,88-,91+,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BE06 DMJPDYBQEDCTTM-NRACHRFDSA-L MNXM23871 Pelargonidin 3-(4'''-p-coumarylrutinoside) C36H36O16 0 724.6614 InChI=1S/C36H36O16/c1-16-33(52-27(41)11-4-17-2-7-19(37)8-3-17)30(44)32(46)35(48-16)47-15-26-28(42)29(43)31(45)36(51-26)50-25-14-22-23(40)12-21(39)13-24(22)49-34(25)18-5-9-20(38)10-6-18/h2-14,16,26,28-33,35-36,42-46H,15H2,1H3,(H3-,37,38,39,40,41)/t16?,26?,28-,29?,30-,31?,32?,33+,35-,36-/m1/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)cc3)C(O)C(O)[C@@H]2O)C(O)[C@@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)cc1 lipidmaps:LMPK12010035 BEVROOARDCQOJW-NSMUVCOESA-N MNXM23872 (25R)-5alpha,6alpha-epoxy-24R,26R-dimethyl-26,27-cyclo-cholestan-3beta-ol C29H48O2 0 428.6902 InChI=1S/C29H48O2/c1-17(21-14-19(21)3)6-7-18(2)23-8-9-24-22-15-26-29(31-26)16-20(30)10-13-28(29,5)25(22)11-12-27(23,24)4/h17-26,30H,6-16H2,1-5H3/t17-,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-,28-,29+/m1/s1 [H][C@@](C)(CC[C@@H](C)[C@@H]1C[C@H]1C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01110017 QPZGFCIOPOCRRK-JCNUMBOPSA-N MNXM23874 23-methyl-5Z,9Z-tetracosadienoic acid C25H45O2 -1 377.6241 InChI=1S/C25H46O2/c1-24(2)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25(26)27/h7,9,15,17,24H,3-6,8,10-14,16,18-23H2,1-2H3,(H,26,27)/p-1/b9-7-,17-15- CC(C)CCCCCCCCCCCC\C=C/CC\C=C/CCCC([O-])=O lipidmaps:LMFA01020233 IFDKMNCNGRJPIB-UNNWTIKVSA-M MNXM23875 5,8,11,14-octadecatetraenoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-8,10-11,13-14H,2-3,6,9,12,15-17H2,1H3,(H,19,20)/p-1/b5-4+,8-7+,11-10+,14-13+ CCC\C=C\C\C=C\C\C=C\C\C=C\CCCC([O-])=O lipidmaps:LMFA01030354 UCHYLNQKIYPHBX-ARQYDCTJSA-M MNXM23876 Cyanidin 3-O-[2-O-(6-O-E-coumaroyl-beta-D-glucopyanosyl)]-{6-O-[4-O-(6-O-E-coumaroyl-beta-D-glucopyranosyl)-E-caffeoyl]-beta-D-glucopyranosyl}-5-O-beta-D-glucopyranoside C66H68O33 0 1389.2263 InChI=1S/C66H68O33/c67-24-43-50(77)54(81)58(85)64(95-43)93-41-22-34(70)21-40-35(41)23-42(61(91-40)31-9-14-36(71)37(72)20-31)94-66-62(99-65-60(87)56(83)52(79)45(97-65)26-89-48(75)17-7-29-3-12-33(69)13-4-29)57(84)53(80)46(98-66)27-90-49(76)18-8-30-5-15-39(38(73)19-30)92-63-59(86)55(82)51(78)44(96-63)25-88-47(74)16-6-28-1-10-32(68)11-2-28/h1-23,43-46,50-60,62-67,77-87H,24-27H2,(H5-,68,69,70,71,72,73,74,75)/b18-8+/t43?,44?,45?,46?,50-,51-,52-,53-,54+,55?,56?,57+,58?,59-,60-,62?,63-,64-,65+,66-/m1/s1 OCC1O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4OC(COC(=O)\C=C\c5ccc(O[C@@H]6OC(COC(=O)\C=C\c7ccc(O)cc7)[C@@H](O)C(O)[C@H]6O)c(O)c5)[C@@H](O)[C@H](O)C4O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)C(O)[C@H]4O)cc23)-c2ccc(O)c(O)c2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010209 DESIAOCLZCPBTI-IUTRWYMOSA-N MNXM23877 5,8,11-octadecatriynoic acid C18H23O2 -1 271.3746 InChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-6,9,12,15-17H2,1H3,(H,19,20)/p-1 CCCCCCC#CCC#CCC#CCCCC([O-])=O lipidmaps:LMFA01030553 JZJQZDPGIZQSEA-UHFFFAOYSA-M MNXM23879 cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside) C50H55O30 -1 1135.9542 InChI=1S/C50H56O30/c51-14-29-36(61)39(64)43(68)48(77-29)73-21-5-1-18(2-6-21)3-8-33(58)70-16-31-38(63)41(66)46(80-47-42(67)35(60)25(55)15-72-47)50(79-31)76-28-12-22-26(74-45(28)19-4-7-23(53)24(54)9-19)10-20(52)11-27(22)75-49-44(69)40(65)37(62)30(78-49)17-71-34(59)13-32(56)57/h1-12,25,29-31,35-44,46-51,55,60-69H,13-17H2,(H3-,52,53,54,56,57)/p-1/b8-3+/t25-,29-,30-,31-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,46-,47+,48-,49-,50-/m1/s1 OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)OC[C@H]3O[C@@H](Oc4cc5c(O[C@@H]6O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]6O)cc([O-])cc5[o+]c4-c4ccc(O)c(O)c4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chebi:72650 NXTHTMNXJOEVLR-RBRVVFPSSA-M MNXM23880 GlcAbeta-Cer(d18:1/18:0) C42H78NO9 -1 741.0706 InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(45)43-34(33-51-42-39(48)37(46)38(47)40(52-42)41(49)50)35(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,37-40,42,44,46-48H,3-28,30,32-33H2,1-2H3,(H,43,45)(H,49,50)/p-1/b31-29+/t34-,35+,37?,38-,39?,40-,42+/m0/s1 [H][C@@](CO[C@@H]1O[C@@H]([C@@H](O)C(O)C1O)C([O-])=O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP06030001 SXHBKSLGLTVIHI-IIRXRYSKSA-M MNXM23881 Malvidin 3-glucoside-pyruvate C26H23O14 -1 559.453 InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)29)23-24(40-26-22(32)21(31)20(30)17(8-27)39-26)11-7-16(25(33)34)37-12-5-10(28)6-13(38-23)18(11)12/h3-7,17,20-22,26-27,30-32H,8H2,1-2H3,(H2-,28,29,33,34)/p-1/t17-,20-,21?,22?,26-/m1/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc3oc(cc(c1O[C@H]1O[C@H](CO)[C@@H](O)C(O)C1O)c23)C([O-])=O lipidmaps:LMPK12010434 QVULQDHVHOUFCX-OSMQYVAJSA-M MNXM23883 5,8-Dihydroxy-3,7,2',3',4'-pentamethoxyflavone 8-acetate C22H21O10 -1 445.3967 InChI=1S/C22H22O10/c1-10(23)31-20-14(27-3)9-12(24)15-16(25)22(30-6)18(32-21(15)20)11-7-8-13(26-2)19(29-5)17(11)28-4/h7-9,24H,1-6H3/p-1 COc1ccc(c(OC)c1OC)-c1oc2c(OC(C)=O)c(OC)cc([O-])c2c(=O)c1OC lipidmaps:LMPK12113289 LGSBUEVZHHWMRT-UHFFFAOYSA-M MNXM23884 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C100H176N4O51 0 2250.4636 InChI=1S/C100H176N4O51/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(116)50(104-60(117)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)44-136-94-78(132)74(128)83(57(41-110)146-94)148-99-80(134)90(69(123)54(38-107)141-99)155-93-63(103-49(7)115)87(152-96-76(130)72(126)65(119)46(4)138-96)85(59(43-112)145-93)150-100-81(135)88(67(121)55(39-108)142-100)153-91-61(101-47(5)113)70(124)82(56(40-109)143-91)147-98-79(133)89(68(122)53(37-106)140-98)154-92-62(102-48(6)114)86(151-95-75(129)71(125)64(118)45(3)137-95)84(58(42-111)144-92)149-97-77(131)73(127)66(120)52(36-105)139-97/h32,34,45-46,50-59,61-100,105-112,116,118-135H,8-31,33,35-44H2,1-7H3,(H,101,113)(H,102,114)(H,103,115)(H,104,117)/b34-32+/t45?,46?,50-,51+,52?,53?,54?,55?,56?,57?,58?,59?,61?,62?,63?,64+,65+,66-,67-,68-,69-,70+,71?,72?,73-,74+,75-,76-,77?,78?,79?,80?,81?,82+,83+,84+,85+,86+,87+,88-,89-,90-,91-,92-,93-,94+,95+,96+,97-,98-,99-,100-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CH01 NSCKXSMBRWRNQU-ZXMAVXKWSA-N MNXM23885 Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C64H118N2O23 0 1283.6213 InChI=1S/C64H118N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(73)66-42(43(72)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-82-62-56(80)54(78)58(47(39-70)86-62)87-64-57(81)60(52(76)46(38-69)85-64)89-61-49(65-41(3)71)59(51(75)45(37-68)83-61)88-63-55(79)53(77)50(74)44(36-67)84-63/h32,34,42-47,49-64,67-70,72,74-81H,4-31,33,35-40H2,1-3H3,(H,65,71)(H,66,73)/b34-32+/t42-,43+,44?,45?,46?,47?,49?,50-,51+,52-,53-,54+,55?,56?,57?,58+,59+,60-,61-,62+,63-,64-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AB03 OWTJZTIVGKHJJU-PJCJFCGTSA-N MNXM23886 3alpha,7beta,17alpha-Trihydroxy-5beta-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-14(4-5-20(27)28)24(29)11-8-18-21-17(7-10-23(18,24)3)22(2)9-6-16(25)12-15(22)13-19(21)26/h14-19,21,25-26,29H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18+,19+,21-,22+,23+,24+/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1(O)CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010418 JSIQROACCRQDKK-SJRLTEROSA-M MNXM23887 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C112H199N5O52 0 2447.7808 InChI=1S/C112H199N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-72(131)117-61(62(130)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-150-107-91(146)89(144)95(70(53-125)160-107)162-109-92(147)100(84(139)68(51-123)157-109)167-105-76(116-60(7)129)98(82(137)67(50-122)155-105)164-111-94(149)101(168-106-75(115-59(6)128)97(81(136)66(49-121)156-106)163-110-93(148)99(83(138)69(52-124)158-110)166-104-73(113-57(4)126)86(141)78(133)63(46-118)154-104)85(140)71(161-111)55-151-103-74(114-58(5)127)96(80(135)65(48-120)153-103)165-112-102(88(143)79(134)64(47-119)159-112)169-108-90(145)87(142)77(132)56(3)152-108/h42,44,56,61-71,73-112,118-125,130,132-149H,8-41,43,45-55H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b44-42+/t56?,61-,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77+,78-,79-,80+,81+,82+,83-,84-,85-,86+,87?,88-,89+,90-,91?,92?,93?,94?,95+,96+,97+,98+,99-,100-,101-,102?,103+,104+,105-,106-,107+,108+,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BJ06 YFVQHTWEXYLUHJ-RPCXPSQOSA-N MNXM23888 5Z,9E-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,13-14H,2-8,11-12,15-17H2,1H3,(H,19,20)/p-1/b10-9+,14-13- CCCCCCCC\C=C\CC\C=C/CCCC([O-])=O lipidmaps:LMFA01030324 DFJAXEWDHVOILU-OMRPVRGDSA-M MNXM23889 5E,7Z-Dodecadien-1-ol C12H22O 0 182.3025 InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-8,13H,2-4,9-12H2,1H3/b6-5-,8-7+ CCCC\C=C/C=C/CCCCO lipidmaps:LMFA05000150 JUDKGQZMLJXRJX-IGTJQSIKSA-N MNXM23890 2,5,7,4'-Tetrahydroxyflavanone 7-glucoside C21H22O11 0 450.3928 InChI=1S/C21H22O11/c22-8-15-17(26)18(27)19(28)20(31-15)30-11-5-12(24)16-13(25)7-21(29,32-14(16)6-11)9-1-3-10(23)4-2-9/h1-6,15,17-20,22-24,26-29H,7-8H2/t15?,17-,18+,19?,20-,21?/m1/s1 OCC1O[C@@H](Oc2cc(O)c3C(=O)CC(O)(Oc3c2)c2ccc(O)cc2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12140689 XXYNRADJSINGEO-SSHOXURBSA-N MNXM23891 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C87H156N3O36 -1 1820.1686 InChI=1S/C87H157N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(102)90-53(54(99)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-115-82-71(109)69(107)75(60(48-95)119-82)121-83-72(110)70(108)76(61(49-96)120-83)122-84-73(111)79(67(105)58(46-93)117-84)124-81-64(89-52(4)98)77(66(104)57(45-92)116-81)123-85-74(112)80(68(106)59(47-94)118-85)126-87(86(113)114)43-55(100)63(88-51(3)97)78(125-87)65(103)56(101)44-91/h39,41,53-61,63-85,91-96,99-101,103-112H,5-38,40,42-50H2,1-4H3,(H,88,97)(H,89,98)(H,90,102)(H,113,114)/p-1/b41-39+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65+,66-,67-,68-,69+,70+,71?,72?,73?,74?,75+,76-,77+,78?,79-,80-,81-,82+,83-,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AB06 PCXNXMYFACPJFJ-LIJQYUSYSA-M MNXM23892 methyl 9-butylperoxy-10,12-octadecadienoate C23H42O4 0 382.5772 InChI=1S/C23H42O4/c1-6-7-8-9-10-12-15-18-21(26-27-23(2,3)4)19-16-13-11-14-17-20-22(24)25-5/h10,12,15,18,21H,6-9,11,13-14,16-17,19-20H2,1-5H3/b12-10+,18-15+ CCCCC\C=C\C=C\C(CCCCCCCC(=O)OC)OOC(C)(C)C lipidmaps:LMFA01040036 XVZNKFOXXKMPCH-IZAPIVEJSA-N MNXM23893 7-Methoxy-5,6:3',4'-bis(methylenedioxy)flavone C18H12O7 0 340.2837 InChI=1S/C18H12O7/c1-20-15-6-14-16(18-17(15)23-8-24-18)10(19)5-12(25-14)9-2-3-11-13(4-9)22-7-21-11/h2-6H,7-8H2,1H3 COc1cc2oc(cc(=O)c2c2OCOc12)-c1ccc2OCOc2c1 lipidmaps:LMPK12111244 LLCAUEWPQRQURL-UHFFFAOYSA-N MNXM23894 3,13,19-trimethyl-tricosanoic acid C26H51O2 -1 395.6825 InChI=1S/C26H52O2/c1-5-6-17-23(2)19-15-12-16-20-24(3)18-13-10-8-7-9-11-14-21-25(4)22-26(27)28/h23-25H,5-22H2,1-4H3,(H,27,28)/p-1 CCCCC(C)CCCCCC(C)CCCCCCCCCC(C)CC([O-])=O lipidmaps:LMFA01020022 GDZJBTPONREEGO-UHFFFAOYSA-M MNXM23895 9-hydroxy-hexadecan-1,16-dioic acid C16H28O5 -2 300.3916 InChI=1S/C16H30O5/c17-14(11-7-4-5-9-13-16(20)21)10-6-2-1-3-8-12-15(18)19/h14,17H,1-13H2,(H,18,19)(H,20,21)/p-2 OC(CCCCCCCC([O-])=O)CCCCCCC([O-])=O lipidmaps:LMFA01170057 GZQVGXLMHGPBET-UHFFFAOYSA-L MNXM23896 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C77H136N3O36 -1 1679.9028 InChI=1S/C77H137N3O36/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(89)43(80-52(92)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)40-105-72-61(99)60(98)65(51(39-86)110-72)111-73-63(101)69(58(96)49(37-84)107-73)114-74-62(100)68(57(95)48(36-83)108-74)113-71-54(79-42(4)88)66(56(94)47(35-82)106-71)112-75-64(102)70(59(97)50(38-85)109-75)116-77(76(103)104)33-45(90)53(78-41(3)87)67(115-77)55(93)46(91)34-81/h29,31,43-51,53-75,81-86,89-91,93-102H,5-28,30,32-40H2,1-4H3,(H,78,87)(H,79,88)(H,80,92)(H,103,104)/p-1/b31-29+/t43-,44+,45?,46+,47?,48?,49?,50?,51?,53+,54?,55+,56-,57-,58-,59-,60+,61?,62?,63?,64?,65+,66+,67?,68-,69-,70-,71-,72+,73-,74+,75-,77-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GK01 SNLQARAIJQCMNX-MTDLFVRJSA-M MNXM23897 3,5,7,11,13,15-Heptaoxo-9-hydroxy-heptadecanoyl-[acp] C17H21O8SR 0 CCC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] chebi:31091 MNXM23898 4,4'-Dihydroxy-2',6'-dimethoxychalcone C17H16O5 0 300.3059 InChI=1S/C17H16O5/c1-21-15-9-13(19)10-16(22-2)17(15)14(20)8-5-11-3-6-12(18)7-4-11/h3-10,18-19H,1-2H3/b8-5+ COc1cc(O)cc(OC)c1C(=O)\C=C\c1ccc(O)cc1 lipidmaps:LMPK12120319 SJULMVKFURWCFM-VMPITWQZSA-N MNXM23899 Fucalpha2-3Galbeta1-3GalNAcbeta1-4Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C78H142N2O32 0 1619.9563 InChI=1S/C78H142N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(88)80-47(48(87)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-101-75-63(96)60(93)68(51(41-83)105-75)110-77-65(98)62(95)69(53(43-85)107-77)111-76-64(97)61(94)67(52(42-84)106-76)109-74-55(79-46(4)86)70(57(90)49(39-81)103-74)112-78-66(99)71(58(91)50(40-82)104-78)108-72-59(92)56(89)45(3)102-73(72)100/h35,37,45,47-53,55-78,81-85,87,89-100H,5-34,36,38-44H2,1-4H3,(H,79,86)(H,80,88)/b37-35+/t45?,47-,48+,49?,50?,51?,52?,53?,55?,56+,57-,58-,59?,60+,61+,62+,63?,64?,65?,66?,67-,68+,69-,70+,71-,72-,73+,74-,75+,76-,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5O)C4NC(C)=O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BM04 OEZOVWVBTVJQBY-OKTKKSBHSA-N MNXM23900 Galalpha1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C58H107NO23 0 1186.4631 InChI=1S/C58H107NO23/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(64)36(59-42(65)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-75-55-49(72)47(70)52(41(34-63)79-55)80-57-50(73)54(45(68)39(32-61)77-57)82-58-51(74)53(44(67)40(33-62)78-58)81-56-48(71)46(69)43(66)38(31-60)76-56/h27,29,36-41,43-58,60-64,66-74H,3-26,28,30-35H2,1-2H3,(H,59,65)/b29-27+/t36-,37+,38?,39?,40?,41?,43-,44-,45-,46-,47+,48?,49?,50?,51?,52+,53-,54-,55+,56+,57-,58+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DM01 FOQWIRLODZHZET-WBECTFFFSA-N MNXM23901 GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C104H183N5O52 0 2335.5681 InChI=1S/C104H183N5O52/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-64(124)109-53(54(123)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)47-142-99-81(137)79(135)88(62(45-117)152-99)155-103-83(139)92(72(128)57(40-112)147-103)160-97-67(107-51(6)121)76(132)86(60(43-115)150-97)153-101-82(138)91(71(127)56(39-111)145-101)159-96-66(106-50(5)120)77(133)87(61(44-116)149-96)154-102-84(140)94(74(130)58(41-113)146-102)161-98-68(108-52(7)122)90(157-100-80(136)78(134)69(125)48(3)143-100)89(63(46-118)151-98)156-104-85(141)93(73(129)59(42-114)148-104)158-95-65(105-49(4)119)75(131)70(126)55(38-110)144-95/h34,36,48,53-63,65-104,110-118,123,125-141H,8-33,35,37-47H2,1-7H3,(H,105,119)(H,106,120)(H,107,121)(H,108,122)(H,109,124)/b36-34+/t48?,53-,54+,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68?,69+,70+,71-,72-,73-,74-,75+,76+,77+,78?,79+,80-,81?,82?,83?,84?,85?,86+,87+,88+,89+,90+,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101-,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@@H](O)[C@H](O)C9NC(C)=O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CC02 BEUIXDPOUXOBNG-OJRFGZCZSA-N MNXM23902 3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid C24H37O6 -1 421.5475 InChI=1S/C24H38O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-21,25-26,29H,4-11H2,1-3H3,(H,27,28)/p-1/t12-,13-,14-,15+,16+,17+,18+,20+,21-,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010274 LZWRAFYETDCSJK-RWRBFAGBSA-M MNXM23903 GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C94H170N2O43 0 2016.3432 InChI=1S/C94H170N2O43/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(107)96-52(53(106)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)50-124-88-73(117)71(115)80(60(48-103)131-88)133-89-74(118)72(116)81(61(49-104)132-89)134-90-76(120)83(66(110)56(44-99)126-90)136-92-78(122)85(68(112)58(46-101)128-92)138-94-79(123)86(69(113)59(47-102)130-94)139-93-77(121)84(67(111)57(45-100)129-93)137-91-75(119)82(65(109)55(43-98)127-91)135-87-63(95-51(3)105)70(114)64(108)54(42-97)125-87/h38,40,52-61,63-94,97-104,106,108-123H,4-37,39,41-50H2,1-3H3,(H,95,105)(H,96,107)/b40-38+/t52-,53+,54?,55?,56?,57?,58?,59?,60?,61?,63?,64-,65-,66-,67-,68-,69-,70+,71+,72+,73?,74?,75?,76?,77?,78?,79?,80+,81-,82-,83-,84-,85-,86-,87-,88+,89-,90-,91+,92+,93+,94+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8NC(C)=O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AX06 AERZTGRUZDOEFS-HPQCQKCFSA-N MNXM23904 15-methyl-octadecanoic acid C19H37O2 -1 297.4964 InChI=1S/C19H38O2/c1-3-15-18(2)16-13-11-9-7-5-4-6-8-10-12-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1 CCCC(C)CCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01020176 CAQXMMYLDYPGTB-UHFFFAOYSA-M MNXM23905 (9E)-9-nitrooctadecenoic acid C18H32NO4 -1 326.4515 InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/p-1/b17-14+ CCCCCCCC\C=C(/CCCCCCCC([O-])=O)[N+]([O-])=O chebi:86329 CQOAKBVRRVHWKV-SAPNQHFASA-M MNXM23906 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C138H240N6O78 0 3231.3756 InChI=1S/C138H240N6O78/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-78(164)144-61(62(163)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)53-193-129-105(186)101(182)117(75(52-157)208-129)216-136-106(187)118(87(168)66(43-148)202-136)217-126-81(141-58(5)160)96(177)115(73(50-155)205-126)214-137-111(192)123(92(173)77(209-137)55-195-125-80(140-57(4)159)94(175)113(71(48-153)204-125)212-134-108(189)120(89(170)68(45-150)200-134)221-131-103(184)99(180)85(166)64(41-146)197-131)219-128-83(143-60(7)162)97(178)116(74(51-156)207-128)215-138-110(191)122(218-127-82(142-59(6)161)95(176)114(72(49-154)206-127)213-135-109(190)121(90(171)69(46-151)201-135)222-132-104(185)100(181)86(167)65(42-147)198-132)91(172)76(210-138)54-194-124-79(139-56(3)158)93(174)112(70(47-152)203-124)211-133-107(188)119(88(169)67(44-149)199-133)220-130-102(183)98(179)84(165)63(40-145)196-130/h36,38,61-77,79-138,145-157,163,165-192H,8-35,37,39-55H2,1-7H3,(H,139,158)(H,140,159)(H,141,160)(H,142,161)(H,143,162)(H,144,164)/b38-36+/t61-,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,79?,80?,81?,82?,83?,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,94+,95+,96+,97+,98-,99-,100-,101+,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112+,113+,114+,115+,116+,117+,118-,119-,120-,121-,122-,123-,124+,125+,126-,127-,128-,129+,130-,131-,132+,133-,134-,135-,136-,137-,138-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BU03 OSAATDFRSWKRIH-JFBJRNHKSA-N MNXM23907 11Z-octadecen-9-ynoic acid C18H29O2 -1 277.4222 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,11-17H2,1H3,(H,19,20)/p-1/b8-7- CCCCCC\C=C/C#CCCCCCCCC([O-])=O lipidmaps:LMFA01030561 VENIIVIRETXKSV-FPLPWBNLSA-M MNXM23908 Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C90H163NO43 0 1947.2381 InChI=1S/C90H163NO43/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-58(101)91-48(49(100)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)47-119-83-69(112)66(109)76(56(45-98)126-83)128-85-70(113)67(110)77(57(46-99)127-85)129-86-71(114)79(61(104)51(40-93)121-86)131-88-73(116)81(63(106)53(42-95)123-88)133-90-75(118)82(64(107)55(44-97)125-90)134-89-74(117)80(62(105)54(43-96)124-89)132-87-72(115)78(60(103)52(41-94)122-87)130-84-68(111)65(108)59(102)50(39-92)120-84/h35,37,48-57,59-90,92-100,102-118H,3-34,36,38-47H2,1-2H3,(H,91,101)/b37-35+/t48-,49+,50?,51?,52?,53?,54?,55?,56?,57?,59-,60-,61-,62-,63-,64-,65-,66+,67+,68?,69?,70?,71?,72?,73?,74?,75?,76+,77-,78-,79-,80-,81-,82-,83+,84+,85-,86-,87+,88+,89+,90+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@H]8OC(CO)[C@H](O)[C@H](O)C8O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AY05 NCFSCDLFXZVYFH-VSUUCFFOSA-N MNXM23909 NeuAcalpha2-6Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C87H154N3O36 -1 1818.1527 InChI=1S/C87H155N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(101)90-53(54(98)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-115-82-73(110)70(107)76(59(47-94)119-82)122-84-74(111)71(108)77(60(48-95)120-84)123-85-75(112)80(68(105)58(46-93)118-85)125-81-64(89-52(4)97)78(67(104)57(45-92)117-81)124-83-72(109)69(106)66(103)61(121-83)50-116-87(86(113)114)43-55(99)63(88-51(3)96)79(126-87)65(102)56(100)44-91/h19-20,39,41,53-61,63-85,91-95,98-100,102-112H,5-18,21-38,40,42-50H2,1-4H3,(H,88,96)(H,89,97)(H,90,101)(H,113,114)/p-1/b20-19-,41-39+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65+,66-,67-,68-,69-,70+,71+,72?,73?,74?,75?,76+,77-,78+,79?,80-,81-,82+,83-,84-,85-,87+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AI08 RVFNVBKNXRSWKZ-CMEHXISLSA-M MNXM23910 Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C116H206N4O57 0 2568.8694 InChI=1S/C116H206N4O57/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(134)120-60(61(133)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-156-109-93(152)89(148)100(70(53-129)167-109)171-114-94(153)101(79(138)64(47-123)162-114)173-107-74(118-58(5)131)84(143)98(68(51-127)165-107)170-115-96(155)103(82(141)71(168-115)55-157-106-73(117-57(4)130)83(142)97(67(50-126)164-106)169-113-95(154)102(80(139)65(48-124)161-113)175-111-91(150)87(146)77(136)62(45-121)159-111)174-108-75(119-59(6)132)85(144)99(69(52-128)166-108)172-116-105(177-110-90(149)86(145)76(135)56(3)158-110)104(81(140)66(49-125)163-116)176-112-92(151)88(147)78(137)63(46-122)160-112/h41,43,56,60-71,73-116,121-129,133,135-155H,7-40,42,44-55H2,1-6H3,(H,117,130)(H,118,131)(H,119,132)(H,120,134)/b43-41+/t56?,60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76+,77-,78-,79-,80-,81-,82-,83+,84+,85+,86?,87-,88-,89+,90-,91?,92?,93?,94?,95?,96?,97+,98+,99+,100+,101-,102-,103-,104-,105?,106+,107-,108-,109+,110+,111-,112-,113-,114-,115-,116-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EA06 DGZAJMKENAMWBC-BTXMWXIGSA-N MNXM23911 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C108H189N5O56 0 2453.6562 InChI=1S/C108H189N5O56/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-54(127)53(113-64(128)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)46-148-102-85(145)82(142)90(63(45-122)159-102)161-106-87(147)93(74(134)58(40-117)154-106)165-99-66(110-50(6)124)78(138)88(61(43-120)157-99)160-105-86(146)92(73(133)57(39-116)153-105)164-100-67(111-51(7)125)79(139)89(62(44-121)158-100)162-107-96(168-103-83(143)80(140)69(129)47(3)149-103)95(76(136)59(41-118)155-107)167-101-68(112-52(8)126)91(72(132)56(38-115)152-101)163-108-97(169-104-84(144)81(141)70(130)48(4)150-104)94(75(135)60(42-119)156-108)166-98-65(109-49(5)123)77(137)71(131)55(37-114)151-98/h33,35,47-48,53-63,65-108,114-122,127,129-147H,9-32,34,36-46H2,1-8H3,(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,128)/b35-33+/t47?,48?,53-,54+,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68?,69+,70+,71-,72-,73-,74-,75-,76-,77+,78+,79+,80?,81?,82+,83-,84-,85?,86?,87?,88+,89+,90+,91+,92-,93-,94-,95-,96?,97?,98+,99-,100-,101+,102+,103+,104+,105-,106-,107-,108-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9NC(C)=O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AY01 JITGEDFWMYQIBH-JFFLGXHESA-N MNXM23913 1-(8-[3]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine C45H76NO7P 0 774.0612 InChI=1S/C45H76NO7P/c46-23-25-52-54(48,49)53-29-32(50-24-11-7-2-1-4-8-12-30-15-17-37-39(26-30)44-35-21-19-33(35)42(37)44)28-51-41(47)14-10-6-3-5-9-13-31-16-18-38-40(27-31)45-36-22-20-34(36)43(38)45/h30-40,42-45H,1-29,46H2,(H,48,49)/t30?,31?,32-,33?,34?,35?,36?,37?,38?,39?,40?,42?,43?,44?,45?/m1/s1 [H][C@@](COC(=O)CCCCCCCC1CCC2C(C1)C1C3CCC3C21)(COP([O-])(=O)OCC[NH3+])OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGP02080003 KXCAVCBNVMAURC-XLXOSIANSA-N MNXM23914 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C70H127N3O28 0 1458.7607 InChI=1S/C70H127N3O28/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(82)73-43(44(81)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-92-68-59(89)58(88)62(49(39-78)97-68)98-69-61(91)65(56(86)48(38-77)95-69)101-70-60(90)64(55(85)47(37-76)96-70)100-67-52(72-42(4)80)63(54(84)46(36-75)94-67)99-66-51(71-41(3)79)57(87)53(83)45(35-74)93-66/h31,33,43-49,51-70,74-78,81,83-91H,5-30,32,34-40H2,1-4H3,(H,71,79)(H,72,80)(H,73,82)/b33-31+/t43-,44+,45?,46?,47?,48?,49?,51?,52?,53-,54-,55-,56-,57+,58+,59?,60?,61?,62+,63+,64-,65-,66+,67-,68+,69-,70+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AD02 PYAPBAWFPZTALR-UUFPBHPISA-N MNXM23915 Galbeta1-3GalNAcbeta1-4(KDNalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C79H141N2O31 -1 1614.9602 InChI=1S/C79H142N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(91)81-50(51(88)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)48-103-75-67(99)65(97)69(56(46-85)106-75)108-77-68(100)73(112-79(78(101)102)42-52(89)60(92)72(111-79)61(93)53(90)43-82)70(57(47-86)107-77)109-74-59(80-49(3)87)71(63(95)55(45-84)104-74)110-76-66(98)64(96)62(94)54(44-83)105-76/h18-19,38,40,50-57,59-77,82-86,88-90,92-100H,4-17,20-37,39,41-48H2,1-3H3,(H,80,87)(H,81,91)(H,101,102)/p-1/b19-18-,40-38+/t50-,51+,52?,53+,54?,55?,56?,57?,59?,60+,61+,62-,63-,64-,65+,66?,67?,68?,69+,70-,71+,72?,73+,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DF08 RFHZJNKVIKGHRM-XLJPWZSSSA-M MNXM23916 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C84H146N4O39 -2 1836.0625 InChI=1S/C84H148N4O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(102)88-48(49(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-116-78-68(109)67(108)72(57(43-94)120-78)122-79-69(110)75(63(104)53(39-90)117-79)123-77-61(87-47(5)97)66(107)71(56(42-93)119-77)121-80-70(111)76(64(105)54(40-91)118-80)127-84(82(114)115)37-51(100)60(86-46(4)96)74(126-84)65(106)55(41-92)124-83(81(112)113)36-50(99)59(85-45(3)95)73(125-83)62(103)52(101)38-89/h32,34,48-57,59-80,89-94,98-101,103-111H,6-31,33,35-44H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/p-2/b34-32+/t48-,49+,50?,51?,52+,53?,54?,55+,56?,57?,59+,60+,61?,62+,63-,64-,65+,66+,67+,68?,69?,70?,71+,72+,73?,74?,75-,76-,77-,78+,79-,80-,83+,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EG02 RFIYFVYYMYDJBR-DYGDVGMCSA-L MNXM23917 2,7-octadecadiynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-10,13-15H2,1H3,(H,19,20)/p-1 CCCCCCCCCCC#CCCCC#CC([O-])=O lipidmaps:LMFA01030514 WOSPAZIVFDEIQC-UHFFFAOYSA-M MNXM23918 5,8,11-dodecatriynoic acid C12H11O2 -1 187.2151 InChI=1S/C12H12O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h1H,3,6,9-11H2,(H,13,14)/p-1 [O-]C(=O)CCCC#CCC#CCC#C lipidmaps:LMFA01030465 SGEFOJVMNSQUFC-UHFFFAOYSA-M MNXM23919 15-hydroxyhexadecanoate C16H31O3 -1 271.4161 InChI=1S/C16H32O3/c1-15(17)13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1 CC(O)CCCCCCCCCCCCCC([O-])=O chebi:83936 WQPQDBIUAFINBH-UHFFFAOYSA-M MNXM23920 GalNAcbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C68H123N3O28 0 1430.7075 InChI=1S/C68H123N3O28/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(79)41(71-48(80)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-90-66-57(87)55(85)60(46(36-75)94-66)96-67-58(88)56(86)61(47(37-76)95-67)97-68-59(89)63(53(83)45(35-74)93-68)99-65-50(70-40(4)78)62(52(82)44(34-73)92-65)98-64-49(69-39(3)77)54(84)51(81)43(33-72)91-64/h29,31,41-47,49-68,72-76,79,81-89H,5-28,30,32-38H2,1-4H3,(H,69,77)(H,70,78)(H,71,80)/b31-29+/t41-,42+,43?,44?,45?,46?,47?,49?,50?,51-,52-,53-,54+,55+,56+,57?,58?,59?,60+,61-,62+,63-,64-,65-,66+,67-,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AD01 BHTMIGPCHPIMEB-YDPQXTCPSA-N MNXM23921 Fucalpha1-2GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C82H142N4O38 -2 1792.01 InChI=1S/C82H144N4O38/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(95)47(85-56(99)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-114-77-68(108)66(106)70(54(40-90)117-77)119-78-69(109)74(71(55(41-91)118-78)120-76-59(64(104)62(102)52(38-88)116-76)86(46(6)94)75-67(107)65(105)60(100)43(3)115-75)124-82(80(112)113)36-50(97)58(84-45(5)93)73(123-82)63(103)53(39-89)121-81(79(110)111)35-49(96)57(83-44(4)92)72(122-81)61(101)51(98)37-87/h31,33,43,47-55,57-78,87-91,95-98,100-109H,7-30,32,34-42H2,1-6H3,(H,83,92)(H,84,93)(H,85,99)(H,110,111)(H,112,113)/p-2/b33-31+/t43?,47-,48+,49?,50?,51+,52?,53+,54?,55?,57+,58+,59?,60+,61+,62-,63+,64+,65?,66+,67-,68?,69?,70+,71-,72?,73?,74+,75-,76-,77+,78-,81+,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3N([C@H]3OC(C)[C@@H](O)C(O)[C@@H]3O)C(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CG01 ZILWCTLBKLMFFY-CCRNEOEJSA-L MNXM23922 4,2',4'-Trihydroxy-3-methoxydihydrochalcone C16H16O5 0 288.2952 InChI=1S/C16H16O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h3-5,7-9,17,19-20H,2,6H2,1H3 COc1cc(CCC(=O)c2ccc(O)cc2O)ccc1O lipidmaps:LMPK12120458 NKLQEBAADGTJCF-UHFFFAOYSA-N MNXM23924 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C104H186N4O47 0 2244.5882 InChI=1S/C104H186N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(121)108-58(59(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-138-99-84(134)81(131)90(66(51-115)147-99)150-104-86(136)94(75(125)62(47-111)143-104)154-97-70(106-56(5)118)77(127)88(64(49-113)145-97)148-102-85(135)93(74(124)61(46-110)141-102)153-96-69(105-55(4)117)78(128)89(65(50-114)144-96)149-103-87(137)95(76(126)63(48-112)142-103)155-98-71(107-57(6)119)92(152-100-82(132)79(129)72(122)54(3)139-100)91(67(52-116)146-98)151-101-83(133)80(130)73(123)60(45-109)140-101/h41,43,54,58-67,69-104,109-116,120,122-137H,7-40,42,44-53H2,1-6H3,(H,105,117)(H,106,118)(H,107,119)(H,108,121)/b43-41+/t54?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72+,73-,74-,75-,76-,77+,78+,79?,80-,81+,82-,83?,84?,85?,86?,87?,88+,89+,90+,91+,92+,93-,94-,95-,96-,97-,98-,99+,100+,101-,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BD06 LVNGAPOOQYBKJH-VMMIHHBJSA-N MNXM23925 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601FQ00 MNXM23926 Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505CL00 MNXM23927 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C89H157N4O36 -1 1859.2046 InChI=1S/C89H158N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(106)93-55(56(103)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-118-85-74(113)73(112)77(62(49-98)122-85)124-86-75(114)81(71(110)61(48-97)121-86)127-84-67(92-54(5)102)79(70(109)60(47-96)120-84)126-87-76(115)82(78(63(50-99)123-87)125-83-66(91-53(4)101)72(111)69(108)59(46-95)119-83)129-89(88(116)117)44-57(104)65(90-52(3)100)80(128-89)68(107)58(105)45-94/h20-21,40,42,55-63,65-87,94-99,103-105,107-115H,6-19,22-39,41,43-51H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,116,117)/p-1/b21-20-,42-40+/t55-,56+,57?,58+,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70+,71-,72+,73+,74?,75?,76?,77+,78-,79+,80?,81-,82+,83-,84-,85+,86-,87-,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DP08 WKBLKVWCDGBJLW-YUGQXLHRSA-M MNXM23928 GalNAcbeta1-4Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C79H139N4O36 -1 1720.9547 InChI=1S/C79H140N4O36/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(93)45(83-54(96)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-108-75-64(103)62(101)68(51(38-87)111-75)115-77-66(105)72(119-79(78(106)107)34-47(94)55(80-42(3)90)71(118-79)58(97)48(95)35-84)69(53(40-89)113-77)116-74-57(82-44(5)92)70(60(99)50(37-86)110-74)117-76-65(104)63(102)67(52(39-88)112-76)114-73-56(81-43(4)91)61(100)59(98)49(36-85)109-73/h30,32,45-53,55-77,84-89,93-95,97-105H,6-29,31,33-41H2,1-5H3,(H,80,90)(H,81,91)(H,82,92)(H,83,96)(H,106,107)/p-1/b32-30+/t45-,46+,47?,48+,49?,50?,51?,52?,53?,55+,56?,57?,58+,59-,60-,61+,62+,63+,64?,65?,66?,67-,68+,69-,70+,71?,72+,73-,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BC01 NJSWGQXTHHAGKD-JXHNRKGDSA-M MNXM23929 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C97H171N4O45 -1 2113.396 InChI=1S/C97H172N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(114)101-54(55(111)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-131-91-79(126)76(123)83(61(46-106)138-91)141-94-80(127)87(72(119)63(139-94)49-132-89-66(99-52(5)109)73(120)82(60(45-105)136-89)140-93-78(125)75(122)70(117)58(43-103)134-93)144-90-67(100-53(6)110)86(84(62(47-107)137-90)142-92-77(124)74(121)68(115)50(3)133-92)143-95-81(128)88(71(118)59(44-104)135-95)146-97(96(129)130)41-56(112)65(98-51(4)108)85(145-97)69(116)57(113)42-102/h37,39,50,54-63,65-95,102-107,111-113,115-128H,7-36,38,40-49H2,1-6H3,(H,98,108)(H,99,109)(H,100,110)(H,101,114)(H,129,130)/p-1/b39-37+/t50?,54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,65+,66?,67?,68+,69+,70-,71-,72-,73+,74?,75-,76+,77-,78?,79?,80?,81?,82+,83+,84+,85?,86+,87-,88-,89+,90-,91+,92+,93-,94-,95-,97-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DN04 PUPQARRSIRFIAN-CDRZLUPESA-M MNXM23930 5beta-Cholestane-3alpha,7alpha,25,26-tetrol C27H48O4 0 436.6676 InChI=1S/C27H48O4/c1-17(6-5-11-25(2,31)16-28)20-7-8-21-24-22(10-13-27(20,21)4)26(3)12-9-19(29)14-18(26)15-23(24)30/h17-24,28-31H,5-16H2,1-4H3/t17-,18+,19-,20-,21+,22+,23-,24+,25?,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)(O)CO)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04030024 QGFLDSRGMOKMKF-XSQSGALCSA-N MNXM23932 GalNAcbeta1-3Galalpha1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C80H145N3O33 0 1677.0076 InChI=1S/C80H145N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(92)83-48(49(91)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-105-77-68(102)66(100)72(54(43-88)111-77)114-80-70(104)74(116-79-69(103)73(61(95)52(41-86)109-79)115-76-57(81-46(3)89)63(97)59(93)50(39-84)107-76)62(96)55(112-80)45-106-75-58(82-47(4)90)64(98)71(53(42-87)110-75)113-78-67(101)65(99)60(94)51(40-85)108-78/h35,37,48-55,57-80,84-88,91,93-104H,5-34,36,38-45H2,1-4H3,(H,81,89)(H,82,90)(H,83,92)/b37-35+/t48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59-,60-,61-,62-,63+,64+,65-,66+,67?,68?,69?,70?,71+,72+,73-,74-,75+,76-,77+,78-,79+,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AK04 COWIZMQNBAUKDL-AXBJXODQSA-N MNXM23933 10E,12E,14Z-Hexadecatrienal C16H26O 0 234.377 InChI=1S/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-7,16H,8-15H2,1H3/b3-2-,5-4+,7-6+ [H]C(=O)CCCCCCCC\C=C\C=C\C=C/C lipidmaps:LMFA06000198 QXMRYABYXKUWCX-ZQCKCTFASA-N MNXM23934 Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C82H150N2O32 0 1676.0626 InChI=1S/C82H150N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(92)84-51(52(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-105-78-70(103)67(100)73(57(47-89)111-78)112-81-71(104)74(62(95)54(44-86)108-81)114-77-59(83-50(4)90)64(97)72(56(46-88)110-77)113-82-76(116-79-68(101)65(98)60(93)49(3)106-79)75(63(96)55(45-87)109-82)115-80-69(102)66(99)61(94)53(43-85)107-80/h39,41,49,51-57,59-82,85-89,91,93-104H,5-38,40,42-48H2,1-4H3,(H,83,90)(H,84,92)/b41-39+/t49?,51-,52+,53?,54?,55?,56?,57?,59?,60+,61-,62-,63-,64+,65?,66-,67+,68-,69?,70?,71?,72+,73+,74-,75-,76?,77-,78+,79+,80+,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AE06 QQTZNHUUYNBTMW-IKCDDIRFSA-N MNXM23935 14-hydroxy-12Z-tetradecenoic acid C14H25O3 -1 241.347 InChI=1S/C14H26O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h9,11,15H,1-8,10,12-13H2,(H,16,17)/p-1/b11-9- OC\C=C/CCCCCCCCCCC([O-])=O lipidmaps:LMFA01050179 ICTIYYVVZNILKD-LUAWRHEFSA-M MNXM23936 4alpha-methyl-5beta-cholestan-3beta-ol C28H50O 0 402.696 InChI=1S/C28H50O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-26,29H,7-17H2,1-6H3/t19?,20-,21?,22+,23+,24?,25?,26-,27+,28-/m0/s1 [H][C@]12CCC3C4CC[C@H](C(C)CCCC(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@H]2C lipidmaps:LMST01010140 AMNBDMZNFAQUHN-ZHMVZSKNSA-N MNXM23937 NeuAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C85H149N4O41 -1 1883.0953 InChI=1S/C85H150N4O41/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(100)46(89-56(103)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-117-80-67(111)66(110)72(54(40-95)122-80)125-83-70(114)77(73(55(41-96)123-83)126-78-58(87-44(4)98)64(108)61(105)50(36-91)118-78)128-81-68(112)75(62(106)51(37-92)119-81)127-79-59(88-45(5)99)65(109)71(53(39-94)121-79)124-82-69(113)76(63(107)52(38-93)120-82)130-85(84(115)116)34-48(101)57(86-43(3)97)74(129-85)60(104)49(102)35-90/h30,32,46-55,57-83,90-96,100-102,104-114H,6-29,31,33-42H2,1-5H3,(H,86,97)(H,87,98)(H,88,99)(H,89,103)(H,115,116)/p-1/b32-30+/t46-,47+,48?,49+,50?,51?,52?,53?,54?,55?,57+,58?,59?,60+,61-,62-,63-,64+,65+,66+,67?,68?,69?,70?,71+,72+,73-,74?,75-,76-,77+,78-,79-,80+,81+,82-,83-,85-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GV01 QZLWKKWCJYVKOP-TTXMGQAISA-M MNXM23938 9Z,12Z,15Z-Octadecatrienal C18H30O 0 262.4302 InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3/b4-3-,7-6-,10-9- [H]C(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC lipidmaps:LMFA06000243 TUCMDDWTBVMRTP-PDBXOOCHSA-N MNXM23939 GalNAcalpha1-3GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601CP00 MNXM23940 3,5,7,2',4',5'-Hexamethoxyflavone C21H22O8 0 402.3946 InChI=1S/C21H22O8/c1-23-11-7-16(27-5)18-17(8-11)29-20(21(28-6)19(18)22)12-9-14(25-3)15(26-4)10-13(12)24-2/h7-10H,1-6H3 COc1cc(OC)c2c(c1)oc(-c1cc(OC)c(OC)cc1OC)c(OC)c2=O lipidmaps:LMPK12112532 HWMGTYHXLRBKSP-UHFFFAOYSA-N MNXM23941 2-amino-14,16-dimethyloctadecan-3-ol C20H44NO 1 314.5689 InChI=1S/C20H43NO/c1-5-17(2)16-18(3)14-12-10-8-6-7-9-11-13-15-20(22)19(4)21/h17-20,22H,5-16,21H2,1-4H3/p+1 CCC(C)CC(C)CCCCCCCCCCC(O)C(C)[NH3+] lipidmaps:LMSP01080031 PRIXJBFEYXJGPF-UHFFFAOYSA-O MNXM23942 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C88H157N3O41 0 1913.1837 InChI=1S/C88H157N3O41/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-56(101)91-48(49(100)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-117-83-71(114)68(111)75(54(41-96)125-83)126-86-72(115)79(63(106)51(38-93)120-86)131-82-58(90-47(6)99)77(76(55(42-97)124-82)128-84-69(112)65(108)59(102)44(3)118-84)129-87-73(116)78(62(105)52(39-94)121-87)130-81-57(89-46(5)98)64(107)74(53(40-95)123-81)127-88-80(67(110)61(104)50(37-92)122-88)132-85-70(113)66(109)60(103)45(4)119-85/h33,35,44-45,48-55,57-88,92-97,100,102-116H,7-32,34,36-43H2,1-6H3,(H,89,98)(H,90,99)(H,91,101)/b35-33+/t44?,45?,48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59+,60+,61-,62-,63-,64+,65?,66?,67-,68+,69-,70-,71?,72?,73?,74+,75+,76+,77+,78-,79-,80?,81-,82-,83+,84+,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AT02 CHFXPSURYZYEEL-GIABCIAJSA-N MNXM23943 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C110H188N6O59 -2 2538.6756 InChI=1S/C110H190N6O59/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-55(131)54(116-68(136)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)47-156-102-84(147)83(146)92(66(46-125)164-102)169-103-85(148)95(76(139)60(40-119)158-103)170-100-72(114-52(6)129)81(144)90(64(44-123)162-100)166-104-86(149)96(171-101-73(115-53(7)130)82(145)91(65(45-124)163-101)168-106-88(151)98(78(141)62(42-121)160-106)175-110(108(154)155)37-57(133)70(112-50(4)127)94(173-110)75(138)59(135)39-118)79(142)67(165-104)48-157-99-71(113-51(5)128)80(143)89(63(43-122)161-99)167-105-87(150)97(77(140)61(41-120)159-105)174-109(107(152)153)36-56(132)69(111-49(3)126)93(172-109)74(137)58(134)38-117/h32,34,54-67,69-106,117-125,131-135,137-151H,8-31,33,35-48H2,1-7H3,(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,130)(H,116,136)(H,152,153)(H,154,155)/p-2/b34-32+/t54-,55+,56?,57?,58+,59+,60?,61?,62?,63?,64?,65?,66?,67?,69+,70+,71?,72?,73?,74+,75+,76-,77-,78-,79-,80+,81+,82+,83+,84?,85?,86?,87?,88?,89+,90+,91+,92+,93?,94?,95-,96-,97-,98-,99+,100-,101-,102+,103-,104-,105-,106-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FB01 BKVJEVRLKKVCOJ-NAGWEYIHSA-L MNXM23944 11E,13Z-Hexadecadien-1-ol C16H30O 0 238.4088 InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,17H,2,7-16H2,1H3/b4-3-,6-5+ CC\C=C/C=C/CCCCCCCCCCO lipidmaps:LMFA05000199 GKFQVSXEEVMHMA-DNVGVPOPSA-N MNXM23945 2-methyl-2-dodecenoic acid C13H23O2 -1 211.3211 InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12(2)13(14)15/h11H,3-10H2,1-2H3,(H,14,15)/p-1/b12-11+ CCCCCCCCC\C=C(/C)C([O-])=O lipidmaps:LMFA01020107 JVAKNQLSBYBCSZ-VAWYXSNFSA-M MNXM23946 3,6-Dimethoxy-6'',6''-dimethyl-3',4'-methylenedioxypyrano[2,3:7,8]flavone C23H20O7 0 408.4007 InChI=1S/C23H20O7/c1-23(2)8-7-13-20-14(10-17(25-3)21(13)30-23)18(24)22(26-4)19(29-20)12-5-6-15-16(9-12)28-11-27-15/h5-10H,11H2,1-4H3 COc1cc2c(oc(-c3ccc4OCOc4c3)c(OC)c2=O)c2C=CC(C)(C)Oc12 lipidmaps:LMPK12111591 WNOFGVICQRDQSB-UHFFFAOYSA-N MNXM23947 3'-Prenyl-2',6',beta-trihydroxy-4'-methoxychalcone C21H21O5 -1 353.389 InChI=1S/C21H22O5/c1-13(2)9-10-15-19(26-3)12-18(24)20(21(15)25)17(23)11-16(22)14-7-5-4-6-8-14/h4-9,11-12,22,24-25H,10H2,1-3H3/p-1/b16-11+ COc1cc(O)c(C(=O)C=C([O-])c2ccccc2)c(O)c1CC=C(C)C lipidmaps:LMPK12120381 HMQRDNHFLNJCIX-LFIBNONCSA-M MNXM23948 4Z,8Z-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h10-11,14-15H,2-9,12-13,16-17H2,1H3,(H,19,20)/p-1/b11-10-,15-14- CCCCCCCCC\C=C/CC\C=C/CCC([O-])=O lipidmaps:LMFA01030317 ZUJRIJVETNXFEO-JPTBNZNUSA-M MNXM23949 GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C76H139N3O28 0 1542.9202 InChI=1S/C76H139N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(88)79-49(50(87)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-98-74-65(95)64(94)68(55(45-84)103-74)104-75-66(96)71(62(92)53(43-82)101-75)107-73-58(78-48(4)86)69(60(90)52(42-81)100-73)105-76-67(97)70(61(91)54(44-83)102-76)106-72-57(77-47(3)85)63(93)59(89)51(41-80)99-72/h37,39,49-55,57-76,80-84,87,89-97H,5-36,38,40-46H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b39-37+/t49-,50+,51?,52?,53?,54?,55?,57?,58?,59+,60+,61-,62-,63+,64+,65?,66?,67?,68+,69+,70-,71-,72-,73-,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AJ05 IUWFBAYRBNDEPG-NXGUCBQPSA-N MNXM23950 7-Methoxyflavanone C16H14O3 0 254.2806 InChI=1S/C16H14O3/c1-18-12-7-8-13-14(17)10-15(19-16(13)9-12)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3 COc1ccc2C(=O)CC(Oc2c1)c1ccccc1 lipidmaps:LMPK12140019 VYESEQLQFXUROZ-UHFFFAOYSA-N MNXM23951 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C92H162N4O39 -2 1948.2752 InChI=1S/C92H164N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(110)96-56(57(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-124-86-76(117)75(116)79(65(51-102)128-86)129-87-77(118)83(72(113)62(48-99)126-87)131-85-69(95-55(5)105)80(71(112)61(47-98)125-85)130-88-78(119)84(73(114)63(49-100)127-88)135-92(90(122)123)45-59(108)68(94-54(4)104)82(134-92)74(115)64(50-101)132-91(89(120)121)44-58(107)67(93-53(3)103)81(133-91)70(111)60(109)46-97/h40,42,56-65,67-88,97-102,106-109,111-119H,6-39,41,43-52H2,1-5H3,(H,93,103)(H,94,104)(H,95,105)(H,96,110)(H,120,121)(H,122,123)/p-2/b42-40+/t56-,57+,58?,59?,60+,61?,62?,63?,64+,65?,67+,68+,69?,70+,71+,72-,73-,74+,75+,76?,77?,78?,79+,80+,81?,82?,83-,84-,85-,86+,87-,88-,91+,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DT06 ZUTLDCCWFCEUOO-RKFCFHHNSA-L MNXM23952 Galbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C76H138N2O28 0 1527.9055 InChI=1S/C76H138N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-73-65(94)63(92)68(55(46-83)102-73)103-75-66(95)70(60(89)53(44-81)100-75)105-72-57(77-48(3)84)69(59(88)52(43-80)98-72)104-76-67(96)71(61(90)54(45-82)101-76)106-74-64(93)62(91)58(87)51(42-79)99-74/h18-19,38,40,49-55,57-76,79-83,85,87-96H,4-17,20-37,39,41-47H2,1-3H3,(H,77,84)(H,78,86)/b19-18-,40-38+/t49-,50+,51?,52?,53?,54?,55?,57?,58-,59+,60-,61-,62-,63+,64?,65?,66?,67?,68+,69+,70-,71-,72-,73+,74-,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AQ08 YTSYSFFRNUHTFK-LGZJANIGSA-N MNXM23953 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C96H165N5O51 -2 2205.3413 InChI=1S/C96H167N5O51/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-49(114)48(99-60(119)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)45-137-89-74(129)73(128)79(58(41-108)142-89)145-92-77(132)86(152-96(94(135)136)34-51(116)64(101-62(121)44-111)83(150-96)68(123)53(118)36-103)80(59(42-109)143-92)146-88-66(98-47(4)113)81(69(124)54(37-104)138-88)147-90-75(130)84(70(125)55(38-105)139-90)148-87-65(97-46(3)112)72(127)78(57(40-107)141-87)144-91-76(131)85(71(126)56(39-106)140-91)151-95(93(133)134)33-50(115)63(100-61(120)43-110)82(149-95)67(122)52(117)35-102/h29,31,48-59,63-92,102-111,114-118,122-132H,5-28,30,32-45H2,1-4H3,(H,97,112)(H,98,113)(H,99,119)(H,100,120)(H,101,121)(H,133,134)(H,135,136)/p-2/b31-29+/t48-,49+,50?,51?,52+,53+,54?,55?,56?,57?,58?,59?,63+,64+,65?,66?,67+,68+,69-,70-,71-,72+,73+,74?,75?,76?,77?,78+,79+,80-,81+,82?,83?,84-,85-,86+,87-,88-,89+,90-,91-,92-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(=O)CO)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BQ01 MGZJBRHUUQKNCX-HFKSRPQMSA-L MNXM23954 3Z,6Z-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13,15-16H,2-11,14,17H2,1H3,(H,19,20)/p-1/b13-12-,16-15- CCCCCCCCCCC\C=C/C\C=C/CC([O-])=O lipidmaps:LMFA01030312 VMZIKKGYJROZNC-QGLGPCELSA-M MNXM23955 4E,8-Nonadienal C9H14O 0 138.2069 InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h2,5-6,9H,1,3-4,7-8H2/b6-5+ [H]C(=O)CC\C=C\CCC=C lipidmaps:LMFA06000135 ISNGFCODFAPWPE-AATRIKPKSA-N MNXM23956 5-Hydroxy-3,8-dimethoxy-3',4'-methylenedioxy-7-prenyloxyflavone C23H22O8 0 426.416 InChI=1S/C23H22O8/c1-12(2)7-8-28-17-10-14(24)18-19(25)23(27-4)20(31-22(18)21(17)26-3)13-5-6-15-16(9-13)30-11-29-15/h5-7,9-10,24H,8,11H2,1-4H3 COc1c(OCC=C(C)C)cc(O)c2c1oc(-c1ccc3OCOc3c1)c(OC)c2=O lipidmaps:LMPK12113227 IBKHFDNXHBVBAD-UHFFFAOYSA-N MNXM23957 Galbeta1-3(NeuAcalpha2-6)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C81H146N3O31 -1 1658.028 InChI=1S/C81H147N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(94)84-52(53(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-106-77-70(102)68(100)72(58(47-88)110-77)112-79-71(103)75(65(97)57(46-87)109-79)114-76-62(83-51(4)90)73(113-78-69(101)67(99)64(96)56(45-86)108-78)66(98)59(111-76)49-107-81(80(104)105)43-54(92)61(82-50(3)89)74(115-81)63(95)55(93)44-85/h39,41,52-59,61-79,85-88,91-93,95-103H,5-38,40,42-49H2,1-4H3,(H,82,89)(H,83,90)(H,84,94)(H,104,105)/p-1/b41-39+/t52-,53+,54?,55+,56?,57?,58?,59?,61+,62?,63+,64-,65-,66+,67-,68+,69?,70?,71?,72+,73+,74?,75-,76-,77+,78-,79-,81+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DZ06 XRKJYPIZOOAEPT-ATSOMWGQSA-M MNXM23958 5,7,4'-Trihydroxy-3,6,3',5'-tetramethoxyflavone C19H17O9 -1 389.3334 InChI=1S/C19H18O9/c1-24-11-5-8(6-12(25-2)14(11)21)17-19(27-4)16(23)13-10(28-17)7-9(20)18(26-3)15(13)22/h5-7,20-22H,1-4H3/p-1 COc1cc(cc(OC)c1O)-c1oc2cc([O-])c(OC)c(O)c2c(=O)c1OC lipidmaps:LMPK12110616 PIAAUDYNDVKPCW-UHFFFAOYSA-M MNXM23959 11,13-hexadecadienal C16H28O 0 236.3929 InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,16H,2,7-15H2,1H3/b4-3+,6-5+ [H]C(=O)CCCCCCCCC\C=C\C=C\CC lipidmaps:LMFA06000095 ZTJGMVSDMQAJPE-VNKDHWASSA-N MNXM23961 Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C96H170N4O47 0 2132.3756 InChI=1S/C96H170N4O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(112)100-50(51(111)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-130-91-78(127)75(124)84(58(43-107)139-91)143-94-79(128)85(67(116)54(39-103)134-94)145-89-63(99-49(6)110)71(120)82(57(42-106)138-89)142-95-80(129)86(146-90-62(98-48(5)109)70(119)81(56(41-105)137-90)141-93-77(126)73(122)65(114)52(37-101)133-93)68(117)59(140-95)45-131-88-61(97-47(4)108)69(118)83(55(40-104)136-88)144-96-87(74(123)66(115)53(38-102)135-96)147-92-76(125)72(121)64(113)46(3)132-92/h33,35,46,50-59,61-96,101-107,111,113-129H,7-32,34,36-45H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/b35-33+/t46?,50-,51+,52?,53?,54?,55?,56?,57?,58?,59?,61?,62?,63?,64+,65-,66-,67-,68-,69+,70+,71+,72?,73-,74-,75+,76-,77?,78?,79?,80?,81+,82+,83+,84+,85-,86-,87?,88+,89-,90-,91+,92+,93-,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CL02 FGZOOROGTFLQOF-IPRALWHSSA-N MNXM23962 1-(9,14-dimethyl-pentadecanyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol C40H74O3 0 603.0138 InChI=1S/C40H74O3/c1-31(2)18-14-15-20-32(3)19-12-8-4-6-10-16-26-42-30-34(29-41)43-27-17-11-7-5-9-13-21-33-22-23-37-38(28-33)40-36-25-24-35(36)39(37)40/h31-41H,4-30H2,1-3H3/t32?,33?,34-,35?,36?,37?,38?,39?,40?/m0/s1 [H][C@](CO)(COCCCCCCCCC(C)CCCCC(C)C)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGL02030028 RJYRATSMPUJROA-GNWMXRPMSA-N MNXM23963 Cyanidin 3-(6''-malonylglucoside)-5-glucoside C30H31O19 -1 695.5563 InChI=1S/C30H32O19/c31-8-18-22(38)24(40)26(42)29(48-18)46-16-5-11(32)4-15-12(16)6-17(28(45-15)10-1-2-13(33)14(34)3-10)47-30-27(43)25(41)23(39)19(49-30)9-44-21(37)7-20(35)36/h1-6,18-19,22-27,29-31,38-43H,7-9H2,(H3-,32,33,34,35,36)/p-1/t18?,19?,22-,23-,24+,25?,26?,27?,29-,30-/m1/s1 OCC1O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4OC(COC(=O)CC([O-])=O)[C@@H](O)C(O)C4O)cc23)-c2ccc(O)c(O)c2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010153 XBASGINDWROQJV-VGIJTUILSA-M MNXM23964 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C88H158N4O38 0 1880.2001 InChI=1S/C88H158N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(104)92-51(52(103)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-117-85-72(113)71(112)76(59(46-99)124-85)125-86-73(114)80(68(109)56(43-96)121-86)129-83-62(90-49(4)101)78(66(107)54(41-94)119-83)127-88-75(116)81(69(110)58(45-98)123-88)130-84-63(91-50(5)102)77(65(106)55(42-95)120-84)126-87-74(115)79(67(108)57(44-97)122-87)128-82-61(89-48(3)100)70(111)64(105)53(40-93)118-82/h36,38,51-59,61-88,93-99,103,105-116H,6-35,37,39-47H2,1-5H3,(H,89,100)(H,90,101)(H,91,102)(H,92,104)/b38-36+/t51-,52+,53?,54?,55?,56?,57?,58?,59?,61?,62?,63?,64-,65+,66+,67-,68-,69-,70+,71+,72?,73?,74?,75?,76+,77+,78+,79-,80-,81-,82+,83-,84-,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AO04 HSTVZGKLSVUCPE-UDQNNCTRSA-N MNXM23965 3Z-octadecenoic acid C18H33O2 -1 281.454 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h15-16H,2-14,17H2,1H3,(H,19,20)/p-1/b16-15- CCCCCCCCCCCCCC\C=C/CC([O-])=O lipidmaps:LMFA01030294 DLPRXTUOPLIHNV-NXVVXOECSA-M MNXM23966 3beta,7alpha-Dihydroxychol-5-en-24-oic Acid C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h13-14,16-20,22,25-26H,4-12H2,1-3H3,(H,27,28)/p-1/t14-,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010217 PXHCARRJGFGPAC-YCBRVCGJSA-M MNXM23967 Galbeta1-3(NeuAcalpha2-6)(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C85H152N3O35 -1 1776.116 InChI=1S/C85H153N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(98)88-52(53(95)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-112-80-72(108)69(105)74(58(46-92)117-80)119-83-73(109)78(66(102)57(45-91)116-83)122-79-62(87-51(5)94)77(121-82-71(107)68(104)65(101)56(44-90)115-82)75(120-81-70(106)67(103)63(99)49(3)114-81)59(118-79)48-113-85(84(110)111)42-54(96)61(86-50(4)93)76(123-85)64(100)55(97)43-89/h38,40,49,52-59,61-83,89-92,95-97,99-109H,6-37,39,41-48H2,1-5H3,(H,86,93)(H,87,94)(H,88,98)(H,110,111)/p-1/b40-38+/t49?,52-,53+,54?,55+,56?,57?,58?,59?,61+,62?,63+,64+,65-,66-,67?,68-,69+,70-,71?,72?,73?,74+,75+,76?,77+,78-,79-,80+,81+,82-,83-,85+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DS05 RXXDCFLQRWEVIA-XQHJYYQPSA-M MNXM23968 GlcNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C66H122N2O23 0 1311.6745 InChI=1S/C66H122N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(75)68-44(45(74)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-84-64-57(81)55(79)60(48(40-71)87-64)89-65-58(82)56(80)61(49(41-72)88-65)90-66-59(83)62(53(77)47(39-70)86-66)91-63-51(67-43(3)73)54(78)52(76)46(38-69)85-63/h34,36,44-49,51-66,69-72,74,76-83H,4-33,35,37-42H2,1-3H3,(H,67,73)(H,68,75)/b36-34+/t44-,45+,46?,47?,48?,49?,51?,52+,53-,54+,55+,56+,57?,58?,59?,60+,61-,62-,63-,64+,65-,66-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AS04 JQUHSPIEUIPQKK-YUWZOOMESA-N MNXM23969 12alpha-Hydroxy-5beta-cholestan-3-one C27H46O2 0 402.6529 InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)24(21)16-25(29)27(22,23)5/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19-,21+,22-,23+,24+,25+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030125 PYSPHEIDGAOOHX-YYHBMGPISA-N MNXM23970 Galbeta1-3GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C90H163N3O37 0 1879.2551 InChI=1S/C90H163N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)72(111)78(60(48-98)124-86)125-89-76(115)82(68(107)58(46-96)121-89)130-85-64(92-53(5)101)81(128-87-73(112)70(109)65(104)51(3)118-87)79(61(49-99)123-85)126-90-77(116)83(69(108)59(47-97)122-90)129-84-63(91-52(4)100)80(67(106)57(45-95)119-84)127-88-74(113)71(110)66(105)56(44-94)120-88/h40,42,51,54-61,63-90,94-99,102,104-116H,6-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b42-40+/t51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66-,67+,68-,69-,70?,71-,72+,73-,74?,75?,76?,77?,78+,79+,80+,81+,82-,83-,84-,85-,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CK06 BRBDMHBDNSMADR-NNECQMADSA-N MNXM23971 6,16-dimethyl-octadecanoic acid C20H39O2 -1 311.523 InChI=1S/C20H40O2/c1-4-18(2)14-10-8-6-5-7-9-11-15-19(3)16-12-13-17-20(21)22/h18-19H,4-17H2,1-3H3,(H,21,22)/p-1 CCC(C)CCCCCCCCCC(C)CCCCC([O-])=O lipidmaps:LMFA01020052 ZXPKHDXVJALDDO-UHFFFAOYSA-M MNXM23973 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GlcNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C124H216N6O61 0 2767.0454 InChI=1S/C124H216N6O61/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-76(146)130-64(65(145)44-42-40-38-36-34-32-23-21-19-17-15-13-11-2)55-168-118-100(165)97(162)104(74(54-139)180-118)182-121-101(166)107(88(153)70(50-135)176-121)186-116-80(128-62(8)143)105(86(151)68(48-133)174-116)184-122-102(167)108(187-117-81(129-63(9)144)106(87(152)69(49-134)175-117)185-124-112(191-120-99(164)96(161)83(148)58(4)171-120)110(90(155)72(52-137)178-124)189-115-78(126-60(6)141)93(158)85(150)67(47-132)173-115)91(156)75(181-122)56-169-113-79(127-61(7)142)94(159)103(73(53-138)179-113)183-123-111(190-119-98(163)95(160)82(147)57(3)170-119)109(89(154)71(51-136)177-123)188-114-77(125-59(5)140)92(157)84(149)66(46-131)172-114/h24-25,42,44,57-58,64-75,77-124,131-139,145,147-167H,10-23,26-41,43,45-56H2,1-9H3,(H,125,140)(H,126,141)(H,127,142)(H,128,143)(H,129,144)(H,130,146)/b25-24-,44-42+/t57?,58?,64-,65+,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,77?,78?,79?,80?,81?,82+,83+,84+,85-,86+,87+,88-,89-,90-,91-,92+,93+,94+,95?,96?,97+,98-,99-,100?,101?,102?,103+,104+,105+,106+,107-,108-,109-,110-,111?,112?,113+,114-,115+,116-,117-,118+,119+,120+,121-,122-,123-,124-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BQ07 VXECCIOZYBTEBE-GIHWCVTKSA-N MNXM23974 Galbeta1-4GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C74H134N2O28 0 1499.8524 InChI=1S/C74H134N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-63(92)61(90)67(53(44-81)100-71)102-73-65(94)69(58(87)51(42-79)97-73)104-74-64(93)68(57(86)50(41-78)98-74)103-70-55(75-46(3)82)59(88)66(52(43-80)99-70)101-72-62(91)60(89)56(85)49(40-77)96-72/h18-19,36,38,47-53,55-74,77-81,83,85-94H,4-17,20-35,37,39-45H2,1-3H3,(H,75,82)(H,76,84)/b19-18-,38-36+/t47-,48+,49?,50?,51?,52?,53?,55?,56-,57-,58-,59+,60-,61+,62?,63?,64?,65?,66+,67+,68-,69-,70-,71+,72-,73-,74+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DD07 SFBUTKWGGCZPQO-LKGBTBAJSA-N MNXM23975 5,7,3',4'-Tetrahydroxyflavanone 7-alpha-L-arabinofuranosyl-(1->6)-glucoside C26H30O15 0 582.5074 InChI=1S/C26H30O15/c27-7-17-20(32)23(35)25(40-17)37-8-18-21(33)22(34)24(36)26(41-18)38-10-4-13(30)19-14(31)6-15(39-16(19)5-10)9-1-2-11(28)12(29)3-9/h1-5,15,17-18,20-30,32-36H,6-8H2/t15?,17-,18?,20?,21+,22-,23-,24?,25+,26+/m0/s1 OC[C@@H]1O[C@@H](OCC2O[C@@H](Oc3cc(O)c4C(=O)CC(Oc4c3)c3ccc(O)c(O)c3)C(O)[C@@H](O)[C@@H]2O)[C@@H](O)C1O lipidmaps:LMPK12140374 XOJWEJLMDBNZEF-ZHRDEZJISA-N MNXM23976 4,7,10,13-Hexadecatetraenoic acid C16H25O2 -1 249.369 InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,9-10,12-13H,2,5-8,11,14-15H2,1H3,(H,17,18)/p-1/b4-3+,10-9+,13-12+ CC\C=C\CCCC\C=C\C\C=C\CCC([O-])=O lipidmaps:LMFA01030702 YCKJXDKTCUJPDD-ZRXPTQEJSA-M MNXM23977 NeuGcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C90H158N4O41 -2 1952.2208 InChI=1S/C90H160N4O41/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-62(109)92-52(53(104)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)50-124-84-73(117)72(116)76(60(46-99)127-84)129-86-75(119)82(135-90(88(122)123)41-55(106)66(94-64(111)49-102)80(133-90)69(113)57(108)43-96)77(61(47-100)128-86)130-83-67(91-51(3)103)78(70(114)58(44-97)125-83)131-85-74(118)81(71(115)59(45-98)126-85)134-89(87(120)121)40-54(105)65(93-63(110)48-101)79(132-89)68(112)56(107)42-95/h36,38,52-61,65-86,95-102,104-108,112-119H,4-35,37,39-50H2,1-3H3,(H,91,103)(H,92,109)(H,93,110)(H,94,111)(H,120,121)(H,122,123)/p-2/b38-36+/t52-,53+,54?,55?,56+,57+,58?,59?,60?,61?,65+,66+,67?,68+,69+,70-,71-,72+,73?,74?,75?,76+,77-,78+,79?,80?,81-,82+,83-,84+,85-,86-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CQ05 KCABXFJLOJWTAM-DUZFRRKNSA-L MNXM23978 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C83H148N3O35 -1 1748.0629 InChI=1S/C83H149N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(97)86-50(51(94)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-110-78-68(105)65(102)72(55(43-89)114-78)117-80-69(106)66(103)71(56(44-90)115-80)116-77-60(85-49(5)93)75(73(57(45-91)113-77)118-79-67(104)64(101)61(98)47(3)111-79)119-81-70(107)76(63(100)54(42-88)112-81)121-83(82(108)109)40-52(95)59(84-48(4)92)74(120-83)62(99)53(96)41-87/h36,38,47,50-57,59-81,87-91,94-96,98-107H,6-35,37,39-46H2,1-5H3,(H,84,92)(H,85,93)(H,86,97)(H,108,109)/p-1/b38-36+/t47?,50-,51+,52?,53+,54?,55?,56?,57?,59+,60?,61+,62+,63-,64?,65+,66+,67-,68?,69?,70?,71-,72+,73-,74?,75+,76-,77-,78+,79+,80-,81-,83-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CH04 ZVJOVAZMGYFSAT-PYPPYMCWSA-M MNXM23979 Kaempferol 3- (6''-p-coumarylgalactoside) C30H25O13 -1 593.5122 InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/p-1/b10-3+/t21-,24+,26?,27?,30+/m1/s1 O[C@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)cc2)C(O)C1O lipidmaps:LMPK12111691 DVGGLGXQSFURLP-GMMZAJHTSA-M MNXM23980 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C94H167N3O41 0 1995.3273 InChI=1S/C94H167N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(107)97-54(55(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-123-89-77(120)73(116)80(59(46-101)131-89)132-93-78(121)85(68(111)57(44-99)127-93)137-87-63(95-52(5)104)83(135-91-75(118)71(114)66(109)51(4)125-91)82(61(48-103)130-87)134-94-79(122)86(69(112)58(45-100)128-94)138-88-64(96-53(6)105)84(136-92-76(119)72(115)67(110)56(43-98)126-92)81(60(47-102)129-88)133-90-74(117)70(113)65(108)50(3)124-90/h21-22,39,41,50-51,54-61,63-94,98-103,106,108-122H,7-20,23-38,40,42-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b22-21-,41-39+/t50?,51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66+,67-,68-,69-,70?,71?,72-,73+,74-,75-,76?,77?,78?,79?,80+,81+,82+,83+,84+,85-,86-,87-,88-,89+,90+,91+,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CJ07 LNMBCWZNFUDLIL-YJHGJKTASA-N MNXM23981 Galalpha1-3Galalpha1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C96H166N4O49 -2 2160.3437 InChI=1S/C96H168N4O49/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-62(116)100-50(51(112)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)46-134-88-75(126)73(124)79(60(44-107)139-88)141-92-78(129)86(149-96(94(132)133)37-53(114)64(98-48(4)110)83(148-96)71(122)59(43-106)146-95(93(130)131)36-52(113)63(97-47(3)109)82(147-95)66(117)54(115)38-101)80(61(45-108)140-92)142-87-65(99-49(5)111)81(68(119)56(40-103)135-87)143-90-76(127)85(70(121)57(41-104)137-90)145-91-77(128)84(69(120)58(42-105)138-91)144-89-74(125)72(123)67(118)55(39-102)136-89/h32,34,50-61,63-92,101-108,112-115,117-129H,6-31,33,35-46H2,1-5H3,(H,97,109)(H,98,110)(H,99,111)(H,100,116)(H,130,131)(H,132,133)/p-2/b34-32+/t50-,51+,52?,53?,54+,55?,56?,57?,58?,59+,60?,61?,63+,64+,65?,66+,67-,68-,69-,70-,71+,72-,73+,74?,75?,76?,77?,78?,79+,80-,81+,82?,83?,84-,85-,86+,87-,88+,89+,90-,91+,92-,95+,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CL02 ADGJMVWEDATUQG-WPWJIUCNSA-L MNXM23982 Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C79H142N3O32 -1 1645.9742 InChI=1S/C79H143N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-57(93)81-49(50(90)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)47-105-75-67(101)65(99)69(55(44-86)108-75)110-77-68(102)73(114-79(78(103)104)40-51(91)59(82-58(94)46-88)72(113-79)61(95)52(92)41-83)70(56(45-87)109-77)111-74-60(80-48(3)89)71(63(97)54(43-85)106-74)112-76-66(100)64(98)62(96)53(42-84)107-76/h36,38,49-56,59-77,83-88,90-92,95-102H,4-35,37,39-47H2,1-3H3,(H,80,89)(H,81,93)(H,82,94)(H,103,104)/p-1/b38-36+/t49-,50+,51?,52+,53?,54?,55?,56?,59+,60?,61+,62-,63-,64-,65+,66?,67?,68?,69+,70-,71+,72?,73+,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CJ05 VAIHFZLGFLJTJO-QSFOOLTFSA-M MNXM23983 5beta-Chola-3,11-dien-24-oic Acid C24H35O2 -1 355.534 InChI=1S/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h4,6,13,15-21H,5,7-12,14H2,1-3H3,(H,25,26)/p-1/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C=CCC[C@]4(C)[C@@]3([H])C=C[C@]12C lipidmaps:LMST04010388 JAPZTFSJMJNCBN-LVVAJZGHSA-M MNXM23984 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C107H186N5O55 -1 2422.6228 InChI=1S/C107H187N5O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-66(129)112-54(55(126)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)48-148-100-82(141)80(139)89(64(46-120)157-100)160-103-83(142)93(73(132)58(40-114)151-103)163-97-68(109-51(5)123)77(136)87(62(44-118)154-97)158-102-84(143)95(75(134)59(41-115)150-102)165-99-70(111-53(7)125)92(162-101-81(140)79(138)71(130)49(3)149-101)90(65(47-121)156-99)161-104-85(144)94(74(133)60(42-116)152-104)164-98-69(110-52(6)124)78(137)88(63(45-119)155-98)159-105-86(145)96(76(135)61(43-117)153-105)167-107(106(146)147)38-56(127)67(108-50(4)122)91(166-107)72(131)57(128)39-113/h34,36,49,54-65,67-105,113-121,126-128,130-145H,8-33,35,37-48H2,1-7H3,(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,129)(H,146,147)/p-1/b36-34+/t49?,54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,64?,65?,67+,68?,69?,70?,71+,72+,73-,74-,75-,76-,77+,78+,79?,80+,81-,82?,83?,84?,85?,86?,87+,88+,89+,90+,91?,92+,93-,94-,95-,96-,97-,98-,99-,100+,101+,102-,103-,104-,105-,107-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601ES02 QDEFRRZJFYIDRK-NRZOXQIYSA-M MNXM23985 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C112H188N6O55 -4 2498.7005 InChI=1S/C112H192N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-76(139)118-62(63(131)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)55-158-102-89(147)88(146)92(73(53-124)161-102)164-104-91(149)100(173-112(108(156)157)47-66(134)79(115-59(5)128)97(170-112)84(142)70(138)50-121)93(74(54-125)162-104)165-101-81(117-61(7)130)94(87(145)75(163-101)56-159-109(105(150)151)44-64(132)77(113-57(3)126)95(168-109)82(140)68(136)48-119)166-103-90(148)99(85(143)71(51-122)160-103)172-111(107(154)155)46-67(135)80(116-60(6)129)98(171-111)86(144)72(52-123)167-110(106(152)153)45-65(133)78(114-58(4)127)96(169-110)83(141)69(137)49-120/h22-23,40,42,62-75,77-104,119-125,131-138,140-149H,8-21,24-39,41,43-56H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,139)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/p-4/b23-22-,42-40+/t62-,63+,64?,65?,66?,67?,68+,69+,70+,71?,72+,73?,74?,75?,77+,78+,79+,80+,81?,82+,83+,84+,85-,86+,87-,88+,89?,90?,91?,92+,93-,94+,95?,96?,97?,98?,99-,100+,101-,102+,103-,104-,109+,110+,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BO07 MKUVQTPVVQEKNG-WLPNJHCCSA-J MNXM23986 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(Fucalpha1-3GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C97H171N4O44 -1 2097.3966 InChI=1S/C97H172N4O44/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-64(113)101-55(56(110)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)48-130-91-79(125)76(122)82(61(46-105)137-91)139-94-80(126)87(73(119)63(138-94)49-131-89-66(99-53(6)108)84(71(117)59(44-103)134-89)141-93-78(124)75(121)69(115)51(4)133-93)143-90-67(100-54(7)109)86(83(62(47-106)136-90)140-92-77(123)74(120)68(114)50(3)132-92)142-95-81(127)88(72(118)60(45-104)135-95)145-97(96(128)129)42-57(111)65(98-52(5)107)85(144-97)70(116)58(112)43-102/h38,40,50-51,55-63,65-95,102-106,110-112,114-127H,8-37,39,41-49H2,1-7H3,(H,98,107)(H,99,108)(H,100,109)(H,101,113)(H,128,129)/p-1/b40-38+/t50?,51?,55-,56+,57?,58+,59?,60?,61?,62?,63?,65+,66?,67?,68+,69+,70+,71+,72-,73-,74?,75?,76+,77-,78-,79?,80?,81?,82+,83+,84+,85?,86+,87-,88-,89+,90-,91+,92+,93+,94-,95-,97-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DX04 BNSQUWJOVNQWOQ-QYRSYVAJSA-M MNXM23987 pregna-5-20-dien-3beta-ol C20H30O 0 286.4516 InChI=1S/C20H30O/c1-13-4-7-17-16-6-5-14-12-15(21)8-10-20(14,3)18(16)9-11-19(13,17)2/h5,15-18,21H,1,4,6-12H2,2-3H3/t15-,16-,17-,18-,19+,20-/m0/s1 [H][C@@]12CCC(=C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C lipidmaps:LMST02030210 CDCQHKMEOJJEBD-SIRBJWHBSA-N MNXM23988 2-octadecynoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-15H2,1H3,(H,19,20)/p-1 CCCCCCCCCCCCCCCC#CC([O-])=O lipidmaps:LMFA01030563 WEAGGGHXTMXZQA-UHFFFAOYSA-M MNXM23989 2-amino-8-oxo-9,10-epoxy-decanoic acid C10H17NO4 0 215.2463 InChI=1S/C10H17NO4/c11-7(10(13)14)4-2-1-3-5-8(12)9-6-15-9/h7,9H,1-6,11H2,(H,13,14)/t7-,9?/m1/s1 [NH3+][C@H](CCCCCC(=O)C1CO1)C([O-])=O lipidmaps:LMFA01060176 PFDHVDFPTKSEKN-YOXFSPIKSA-N MNXM23990 9-oxo-2,4,5,7-decatetraenoic acid C10H9O3 -1 177.1772 InChI=1S/C10H10O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h3-8H,1H3,(H,12,13)/p-1/b7-5+,8-6+ CC(=O)\C=C\C=C=C\C=C\C([O-])=O lipidmaps:LMFA01060086 WLUIOVBNENBQAH-KQQUZDAGSA-M MNXM23991 3,5,7,4'-Tetrahydroxy-6-(3-hydroxy-3-methylbutyl)flavone C20H19O7 -1 371.3612 InChI=1S/C20H20O7/c1-20(2,26)8-7-12-13(22)9-14-15(16(12)23)17(24)18(25)19(27-14)10-3-5-11(21)6-4-10/h3-6,9,21-23,25-26H,7-8H2,1-2H3/p-1 CC(C)(O)CCc1c([O-])cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O lipidmaps:LMPK12111979 CIYMYAQLSJQKAQ-UHFFFAOYSA-M MNXM23992 1beta,3alpha-Dihydroxy-5beta-cholan-24-oic Acid C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)C[C@@H](O)[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010020 BASPEALOGWANGT-ZGCQFCDISA-M MNXM23993 Fucalpha1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C88H157N3O36 0 1833.1867 InChI=1S/C88H157N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(100)91-53(54(99)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)48-114-84-73(111)70(108)77(58(46-95)121-84)123-87-74(112)81(66(104)55(43-92)117-87)127-83-62(90-52(6)98)79(125-86-72(110)69(107)64(102)50(4)116-86)78(59(47-96)120-83)124-88-75(113)80(65(103)56(44-93)118-88)126-82-61(89-51(5)97)67(105)76(57(45-94)119-82)122-85-71(109)68(106)63(101)49(3)115-85/h21-22,39,41,49-50,53-59,61-88,92-96,99,101-113H,7-20,23-38,40,42-48H2,1-6H3,(H,89,97)(H,90,98)(H,91,100)/b22-21-,41-39+/t49?,50?,53-,54+,55?,56?,57?,58?,59?,61?,62?,63+,64+,65-,66-,67+,68?,69?,70+,71-,72-,73?,74?,75?,76+,77+,78+,79+,80-,81-,82-,83-,84+,85+,86+,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CN07 BEDCFKPPIJOYOG-OYUWRGLFSA-N MNXM23994 9Z-Heptadecenal C17H32O 0 252.4354 InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h8-9,17H,2-7,10-16H2,1H3/b9-8- [H]C(=O)CCCCCCC\C=C/CCCCCCC lipidmaps:LMFA06000228 HJEWKIMQTQIIIN-HJWRWDBZSA-N MNXM23995 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C102H180N4O51 0 2278.5168 InChI=1S/C102H180N4O51/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-62(118)106-52(53(117)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)45-138-96-82(135)79(132)88(60(44-113)148-96)151-99-83(136)89(70(123)56(40-109)142-99)154-94-64(104-50(6)115)73(126)85(58(42-111)146-94)150-100-84(137)90(155-95-65(105-51(7)116)74(127)87(59(43-112)147-95)153-102-92(78(131)69(122)55(39-108)144-102)157-98-81(134)76(129)67(120)48(4)141-98)71(124)61(149-100)46-139-93-63(103-49(5)114)72(125)86(57(41-110)145-93)152-101-91(77(130)68(121)54(38-107)143-101)156-97-80(133)75(128)66(119)47(3)140-97/h34,36,47-48,52-61,63-102,107-113,117,119-137H,8-33,35,37-46H2,1-7H3,(H,103,114)(H,104,115)(H,105,116)(H,106,118)/b36-34+/t47?,48?,52-,53+,54?,55?,56?,57?,58?,59?,60?,61?,63?,64?,65?,66+,67+,68-,69-,70-,71-,72+,73+,74+,75?,76?,77-,78-,79+,80-,81-,82?,83?,84?,85+,86+,87+,88+,89-,90-,91?,92?,93+,94-,95-,96+,97+,98+,99-,100-,101-,102-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AR02 BSRPVFWHYRUVNM-NODBKOSGSA-N MNXM23996 5E-Octadecene-7,9-diynoic acid C18H25O2 -1 273.3904 InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h13-14H,2-8,15-17H2,1H3,(H,19,20)/p-1/b14-13+ CCCCCCCCC#CC#C\C=C\CCCC([O-])=O lipidmaps:LMFA01030737 IGVKWAAPMVVTFX-BUHFOSPRSA-M MNXM23997 Galalpha1-3(Fucalpha1-2)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505DI00 MNXM23998 3,6-Dimethoxy-6'',6''-dimethylpyrano[2,3:7,8]flavone C22H20O5 0 364.3912 InChI=1S/C22H20O5/c1-22(2)11-10-14-19-15(12-16(24-3)20(14)27-22)17(23)21(25-4)18(26-19)13-8-6-5-7-9-13/h5-12H,1-4H3 COc1cc2c(oc(-c3ccccc3)c(OC)c2=O)c2C=CC(C)(C)Oc12 lipidmaps:LMPK12111585 HIMWSGBRGFKFJN-UHFFFAOYSA-N MNXM23999 5,3'-Dihydroxy-7,2',4',5'-tetramethoxyflavone C19H18O8 0 374.3414 InChI=1S/C19H18O8/c1-23-9-5-11(20)16-12(21)8-13(27-14(16)6-9)10-7-15(24-2)19(26-4)17(22)18(10)25-3/h5-8,20,22H,1-4H3 COc1cc(O)c2c(c1)oc(cc2=O)-c1cc(OC)c(OC)c(O)c1OC lipidmaps:LMPK12110946 ZRHJGHLGUZCYOO-UHFFFAOYSA-N MNXM24000 Cyanidin 3-(6''-caffeylglucoside)-5-(6'''-malonylglucoside) C39H37O22 -1 857.6984 InChI=1S/C39H38O22/c40-17-9-23-18(24(10-17)58-38-35(53)33(51)32(50)27(60-38)14-56-30(48)12-28(45)46)11-25(37(57-23)16-3-5-20(42)22(44)8-16)59-39-36(54)34(52)31(49)26(61-39)13-55-29(47)6-2-15-1-4-19(41)21(43)7-15/h1-11,26-27,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,47)/p-1/t26?,27?,31-,32-,33+,34?,35?,36?,38-,39-/m1/s1 O[C@@H]1C(COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)C(O)C4O)cc23)-c2ccc(O)c(O)c2)C(O)[C@H]1O lipidmaps:LMPK12010163 GETJVNWBYXAIFC-JZTVACDPSA-M MNXM24001 2E,4E,6Z-Nonatrienal C9H12O 0 136.191 InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-9H,2H2,1H3/b4-3-,6-5+,8-7+ [H]C(=O)\C=C\C=C\C=C/CC lipidmaps:LMFA06000137 XHDSWFFUGPJMMN-ZRGCPWHVSA-N MNXM24002 Fucalpha1-3GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C80H145N3O32 0 1661.0082 InChI=1S/C80H145N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-56(92)83-49(50(91)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)45-104-77-67(101)65(99)70(54(43-87)109-77)111-80-69(103)74(71(55(44-88)110-80)112-75-57(81-47(4)89)63(97)60(94)51(40-84)106-75)115-79-68(102)73(62(96)53(42-86)108-79)114-76-58(82-48(5)90)72(61(95)52(41-85)107-76)113-78-66(100)64(98)59(93)46(3)105-78/h36,38,46,49-55,57-80,84-88,91,93-103H,6-35,37,39-45H2,1-5H3,(H,81,89)(H,82,90)(H,83,92)/b38-36+/t46?,49-,50+,51?,52?,53?,54?,55?,57?,58?,59+,60-,61+,62-,63+,64?,65+,66-,67?,68?,69?,70+,71-,72+,73-,74+,75-,76-,77+,78+,79+,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DR04 VXJAPLVYASOWDX-VUPPYGHHSA-N MNXM24003 GalNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C74H135N3O28 0 1514.867 InChI=1S/C74H135N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(86)77-47(48(85)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-96-72-63(93)62(92)67(53(43-82)101-72)103-74-65(95)69(59(89)51(41-80)99-74)105-71-56(76-46(4)84)61(91)66(52(42-81)100-71)102-73-64(94)68(58(88)50(40-79)98-73)104-70-55(75-45(3)83)60(90)57(87)49(39-78)97-70/h35,37,47-53,55-74,78-82,85,87-95H,5-34,36,38-44H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b37-35+/t47-,48+,49?,50?,51?,52?,53?,55?,56?,57-,58-,59-,60+,61+,62+,63?,64?,65?,66+,67+,68-,69-,70-,71-,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BN04 WJMOTBUJSOHPKT-DLSVNTLNSA-N MNXM24004 Galalpha1-3(Fucalpha1-2)Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C86H154N2O36 0 1792.1348 InChI=1S/C86H154N2O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(96)88-51(52(95)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-111-81-72(109)68(105)74(56(45-92)118-81)119-85-73(110)77(63(100)54(43-90)115-85)122-80-59(87-50(5)94)76(75(57(46-93)117-80)120-82-69(106)65(102)60(97)48(3)112-82)121-86-79(124-83-70(107)66(103)61(98)49(4)113-83)78(64(101)55(44-91)116-86)123-84-71(108)67(104)62(99)53(42-89)114-84/h20-21,38,40,48-49,51-57,59-86,89-93,95,97-110H,6-19,22-37,39,41-47H2,1-5H3,(H,87,94)(H,88,96)/b21-20-,40-38+/t48?,49?,51-,52+,53?,54?,55?,56?,57?,59?,60+,61+,62-,63-,64-,65?,66?,67-,68+,69-,70-,71?,72?,73?,74+,75+,76+,77-,78-,79?,80-,81+,82+,83+,84+,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AG07 HXGQGPOKHJOHKN-MQYHKPPBSA-N MNXM24005 3'-Hydroxy-5,7,4'-trimethoxy-4-phenylcoumarin C18H16O6 0 328.316 InChI=1S/C18H16O6/c1-21-11-7-15(23-3)18-12(9-17(20)24-16(18)8-11)10-4-5-14(22-2)13(19)6-10/h4-9,19H,1-3H3 COc1cc(OC)c2c(cc(=O)oc2c1)-c1ccc(OC)c(O)c1 lipidmaps:LMPK12100051 KOAAZLIOOBKJEK-UHFFFAOYSA-N MNXM24006 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C111H192N5O60 -1 2556.7102 InChI=1S/C111H193N5O60/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-54(130)53(116-66(133)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)46-155-103-86(149)83(146)93(64(45-125)165-103)169-106-87(150)95(74(137)58(39-119)159-106)171-101-69(114-51(6)128)79(142)90(62(43-123)163-101)167-107-88(151)96(172-102-70(115-52(7)129)80(143)91(63(44-124)164-102)168-108-89(152)97(75(138)59(40-120)160-108)176-111(110(153)154)36-55(131)67(112-49(4)126)94(175-111)72(135)56(132)37-117)77(140)65(166-107)47-156-100-68(113-50(5)127)78(141)92(61(42-122)162-100)170-109-99(174-104-84(147)81(144)71(134)48(3)157-104)98(76(139)60(41-121)161-109)173-105-85(148)82(145)73(136)57(38-118)158-105/h32,34,48,53-65,67-109,117-125,130-132,134-152H,8-31,33,35-47H2,1-7H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,133)(H,153,154)/p-1/b34-32+/t48?,53-,54+,55?,56+,57?,58?,59?,60?,61?,62?,63?,64?,65?,67+,68?,69?,70?,71+,72+,73-,74-,75-,76-,77-,78+,79+,80+,81?,82-,83+,84-,85?,86?,87?,88?,89?,90+,91+,92+,93+,94?,95-,96-,97-,98-,99?,100+,101-,102-,103+,104+,105-,106-,107-,108-,109-,111-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FZ01 OKAYFCXEXQCIRE-JCEVOGLFSA-M MNXM24007 3-Hydroxy-5,7,8-trimethoxyflavone C18H16O6 0 328.316 InChI=1S/C18H16O6/c1-21-11-9-12(22-2)17(23-3)18-13(11)14(19)15(20)16(24-18)10-7-5-4-6-8-10/h4-9,20H,1-3H3 COc1cc(OC)c2c(oc(-c3ccccc3)c(O)c2=O)c1OC lipidmaps:LMPK12113097 WAWJFYVZZGEXBU-UHFFFAOYSA-N MNXM24008 5beta-cholest-24-ene-3alpha,7alpha-diol C27H46O2 0 402.6529 InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h7,18-25,28-29H,6,8-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 [H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04030115 DVOUHDSKUHUBQI-TVRYRFOISA-N MNXM24009 1-(6-[5]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phospho-(1'-sn-glycerol) C44H70O9P -1 773.9955 InChI=1S/C44H71O9P/c45-22-28(46)23-52-54(48,49)53-25-29(50-19-9-4-2-1-3-6-10-26-13-14-34-35(20-26)40-31-16-15-30(31)39(34)40)24-51-37(47)12-8-5-7-11-27-21-36-38(27)44-42-33-18-17-32(33)41(42)43(36)44/h26-36,38-46H,1-25H2,(H,48,49)/p-1/t26?,27?,28-,29+,30?,31?,32?,33?,34?,35?,36?,38?,39?,40?,41?,42?,43?,44?/m0/s1 [H][C@](O)(CO)COP([O-])(=O)OC[C@@]([H])(COC(=O)CCCCCC1CC2C1C1C3C4CCC4C3C21)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGP04110002 UEMBUFLDEFJQDR-CHVWZDHSSA-M MNXM24010 5,3'-Dihydroxy-2'-methoxy-6,7-methylenedioxyisoflavone C17H12O7 0 328.273 InChI=1S/C17H12O7/c1-21-16-8(3-2-4-10(16)18)9-6-22-11-5-12-17(24-7-23-12)15(20)13(11)14(9)19/h2-6,18,20H,7H2,1H3 COc1c(O)cccc1-c1coc2cc3OCOc3c(O)c2c1=O lipidmaps:LMPK12050368 OAYKQFMUHNRKTM-UHFFFAOYSA-N MNXM24011 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C90H160N4O42 0 1970.235 InChI=1S/C90H160N4O42/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-58(105)94-49(50(104)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-121-86-74(118)72(116)77(56(42-100)129-86)131-88-75(119)80(67(111)55(41-99)127-88)134-84-60(92-47(5)102)78(65(109)53(39-97)125-84)132-89-76(120)81(68(112)57(130-89)44-122-83-59(91-46(4)101)69(113)63(107)51(37-95)124-83)135-85-61(93-48(6)103)79(66(110)54(40-98)126-85)133-90-82(71(115)64(108)52(38-96)128-90)136-87-73(117)70(114)62(106)45(3)123-87/h33,35,45,49-57,59-90,95-100,104,106-120H,7-32,34,36-44H2,1-6H3,(H,91,101)(H,92,102)(H,93,103)(H,94,105)/b35-33+/t45?,49-,50+,51?,52?,53?,54?,55?,56?,57?,59?,60?,61?,62+,63+,64-,65+,66+,67-,68-,69+,70?,71-,72+,73-,74?,75?,76?,77+,78+,79+,80-,81-,82?,83+,84-,85-,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AX02 CHZFAOITLYJIJH-QPWOHGAQSA-N MNXM24012 1-(6-[5]-ladderane-hexanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine C46H78NO6P 0 772.0884 InChI=1S/C46H78NO6P/c1-47(2,3)22-25-52-54(48,49)53-29-32(28-50-23-12-9-7-11-15-31-27-39-40(31)46-44-36-21-20-35(36)43(44)45(39)46)51-24-13-8-5-4-6-10-14-30-16-17-37-38(26-30)42-34-19-18-33(34)41(37)42/h30-46H,4-29H2,1-3H3/t30?,31?,32-,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?/m1/s1 [H][C@@](COCCCCCCC1CC2C1C1C3C4CCC4C3C21)(COP([O-])(=O)OCC[N+](C)(C)C)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGP01040088 GPVBVKBPQZBYIE-IIWDPXFOSA-N MNXM24013 4-ethyl-hexanoic acid C8H15O2 -1 143.204 InChI=1S/C8H16O2/c1-3-7(4-2)5-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1 CCC(CC)CCC([O-])=O lipidmaps:LMFA01020149 KJYXVWHRKCNYKU-UHFFFAOYSA-M MNXM24014 2Z,6Z-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13,16-17H,2-11,14-15H2,1H3,(H,19,20)/p-1/b13-12-,17-16- CCCCCCCCCCC\C=C/CC\C=C/C([O-])=O lipidmaps:LMFA01030309 VXVWCUMIPQWFRF-NQJJCMTOSA-M MNXM24015 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C74H136N2O27 0 1485.8688 InChI=1S/C74H136N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-54(83)76-48(49(82)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-94-71-64(92)61(89)66(52(43-79)99-71)100-74-65(93)69(58(86)51(42-78)97-74)103-70-55(75-47(4)81)68(102-72-62(90)59(87)56(84)46(3)95-72)67(53(44-80)98-70)101-73-63(91)60(88)57(85)50(41-77)96-73/h37,39,46,48-53,55-74,77-80,82,84-93H,5-36,38,40-45H2,1-4H3,(H,75,81)(H,76,83)/b39-37+/t46?,48-,49+,50?,51?,52?,53?,55?,56+,57-,58-,59?,60-,61+,62-,63?,64?,65?,66+,67+,68+,69-,70-,71+,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AB05 LGABIMOCCKHOEJ-KANARTJKSA-N MNXM24016 HSO3-3Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0602AO00 MNXM24017 Cyanidin 3-(2-glucosylgalactoside) C27H29O16 -1 609.5101 InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p-1/t17?,18?,19-,20+,21-,22-,23?,25?,26-,27+/m0/s1 OCC1O[C@@H](OC2[C@@H](O)[C@H](O)C(CO)O[C@H]2Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)C(O)[C@@H](O)[C@H]1O lipidmaps:LMPK12010108 SXYMMDGPXYVCER-ZKFSLFNRSA-M MNXM24018 3,12-Dioxo-5beta-chol-7-en-24-oic Acid C24H33O4 -1 385.517 InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h6,14-15,18-20H,4-5,7-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,18-,19+,20+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])C3=CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010360 MHTWSZMOLSUPEI-QPHXPZGSSA-M MNXM24019 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C121H212N5O59 -1 2680.9766 InChI=1S/C121H213N5O59/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-76(143)126-64(65(140)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)57-164-113-94(157)91(154)100(73(54-133)174-113)176-117-95(158)106(84(147)68(49-128)168-117)181-110-78(123-61(6)137)88(151)99(72(53-132)171-110)175-116-96(159)107(85(148)69(50-129)167-116)182-111-79(124-62(7)138)104(179-114-92(155)89(152)81(144)58(3)165-114)101(74(55-134)172-111)177-118-97(160)108(86(149)70(51-130)169-118)183-112-80(125-63(8)139)105(180-115-93(156)90(153)82(145)59(4)166-115)102(75(56-135)173-112)178-119-98(161)109(87(150)71(52-131)170-119)185-121(120(162)163)47-66(141)77(122-60(5)136)103(184-121)83(146)67(142)48-127/h43,45,58-59,64-75,77-119,127-135,140-142,144-161H,9-42,44,46-57H2,1-8H3,(H,122,136)(H,123,137)(H,124,138)(H,125,139)(H,126,143)(H,162,163)/p-1/b45-43+/t58?,59?,64-,65+,66?,67+,68?,69?,70?,71?,72?,73?,74?,75?,77+,78?,79?,80?,81+,82+,83+,84-,85-,86-,87-,88+,89?,90?,91+,92-,93-,94?,95?,96?,97?,98?,99+,100+,101+,102+,103?,104+,105+,106-,107-,108-,109-,110-,111-,112-,113+,114+,115+,116-,117-,118-,119-,121-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FU06 ULFRPXSGIQLSCX-BGVDFUNDSA-M MNXM24020 Cyanidin 3-(2G-galloylrutinoside) C34H33O19 -1 745.615 InChI=1S/C34H34O19/c1-11-24(41)27(44)29(46)33(49-11)48-10-23-26(43)28(45)31(53-32(47)13-5-19(39)25(42)20(40)6-13)34(52-23)51-22-9-15-17(37)7-14(35)8-21(15)50-30(22)12-2-3-16(36)18(38)4-12/h2-9,11,23-24,26-29,31,33-34,41,43-46H,10H2,1H3,(H6-,35,36,37,38,39,40,42,47)/p-1/t11?,23?,24-,26+,27-,28?,29?,31?,33+,34+/m0/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc4c([O-])cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)C(O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O lipidmaps:LMPK12010148 JXHSTLRCBJYSKK-OGPSJFSASA-M MNXM24021 Galalpha1-3Galalpha1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C102H178N4O49 -2 2244.5032 InChI=1S/C102H180N4O49/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-68(122)106-56(57(118)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)52-140-94-81(132)79(130)85(66(50-113)145-94)147-98-84(135)92(155-102(100(138)139)43-59(120)70(104-54(4)116)89(154-102)77(128)65(49-112)152-101(99(136)137)42-58(119)69(103-53(3)115)88(153-101)72(123)60(121)44-107)86(67(51-114)146-98)148-93-71(105-55(5)117)87(74(125)62(46-109)141-93)149-96-82(133)91(76(127)63(47-110)143-96)151-97-83(134)90(75(126)64(48-111)144-97)150-95-80(131)78(129)73(124)61(45-108)142-95/h38,40,56-67,69-98,107-114,118-121,123-135H,6-37,39,41-52H2,1-5H3,(H,103,115)(H,104,116)(H,105,117)(H,106,122)(H,136,137)(H,138,139)/p-2/b40-38+/t56-,57+,58?,59?,60+,61?,62?,63?,64?,65+,66?,67?,69+,70+,71?,72+,73-,74-,75-,76-,77+,78-,79+,80?,81?,82?,83?,84?,85+,86-,87+,88?,89?,90-,91-,92+,93-,94+,95+,96-,97+,98-,101+,102-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CL05 PQGLISZLKUOEMG-XBVUWIAOSA-L MNXM24022 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-8NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C95H162N5O47 -3 2126.3097 InChI=1S/C95H165N5O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(117)100-52(53(111)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-134-87-76(125)74(123)80(61(44-105)137-87)141-88-77(126)75(124)79(62(45-106)138-88)140-86-68(99-51(6)110)81(142-89-78(127)85(71(120)59(42-103)136-89)147-95(92(132)133)39-56(114)66(97-49(4)108)83(146-95)70(119)58(116)41-102)73(122)63(139-86)47-135-93(90(128)129)37-54(112)67(98-50(5)109)84(144-93)72(121)60(43-104)143-94(91(130)131)38-55(113)65(96-48(3)107)82(145-94)69(118)57(115)40-101/h33,35,52-63,65-89,101-106,111-116,118-127H,7-32,34,36-47H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,110)(H,100,117)(H,128,129)(H,130,131)(H,132,133)/p-3/b35-33+/t52-,53+,54?,55?,56?,57+,58+,59?,60+,61?,62?,63?,65+,66+,67+,68?,69+,70+,71-,72+,73-,74+,75+,76?,77?,78?,79-,80+,81+,82?,83?,84?,85-,86-,87+,88-,89-,93+,94+,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@@H](CO)O[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CS02 IPHJVURAXLFLHS-ZPXDXSORSA-K MNXM24023 11E-octadecen-9-ynoic acid C18H29O2 -1 277.4222 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,11-17H2,1H3,(H,19,20)/p-1/b8-7+ CCCCCC\C=C\C#CCCCCCCCC([O-])=O lipidmaps:LMFA01030560 VENIIVIRETXKSV-BQYQJAHWSA-M MNXM24024 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C110H193N5O52 0 2417.7117 InChI=1S/C110H193N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(129)115-59(60(128)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-148-105-90(145)87(142)93(68(51-123)158-105)160-108-91(146)97(81(136)66(49-121)156-108)164-103-73(113-57(6)126)95(79(134)64(47-119)153-103)162-109-92(147)98(83(138)69(159-109)53-149-101-72(112-56(5)125)94(78(133)63(46-118)151-101)161-107-89(144)86(141)77(132)62(45-117)155-107)165-104-74(114-58(7)127)96(80(135)65(48-120)154-104)163-110-100(167-106-88(143)85(140)75(130)54(3)150-106)99(82(137)67(50-122)157-110)166-102-71(111-55(4)124)84(139)76(131)61(44-116)152-102/h22-23,40,42,54,59-69,71-110,116-123,128,130-147H,8-21,24-39,41,43-53H2,1-7H3,(H,111,124)(H,112,125)(H,113,126)(H,114,127)(H,115,129)/b23-22-,42-40+/t54?,59-,60+,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75+,76-,77-,78+,79+,80+,81-,82-,83-,84+,85?,86-,87+,88-,89?,90?,91?,92?,93+,94+,95+,96+,97-,98-,99-,100?,101+,102+,103-,104-,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BG07 MPJWZYONTGRQTL-OTZCQJEPSA-N MNXM24025 5,2'-Dihydroxy-3,6,7,8,4',5'-hexamethoxyflavone C21H22O10 0 434.3934 InChI=1S/C21H22O10/c1-25-11-7-9(10(22)8-12(11)26-2)16-18(27-3)14(23)13-15(24)19(28-4)21(30-6)20(29-5)17(13)31-16/h7-8,22,24H,1-6H3 COc1cc(O)c(cc1OC)-c1oc2c(OC)c(OC)c(OC)c(O)c2c(=O)c1OC lipidmaps:LMPK12113384 LQWYACWFYYOVGS-UHFFFAOYSA-N MNXM24026 heptatriacontanoic acid C37H73O2 -1 549.9749 InChI=1S/C37H74O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37(38)39/h2-36H2,1H3,(H,38,39)/p-1 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01010037 DEQQJCLFURALOA-UHFFFAOYSA-M MNXM24028 GalNAcbeta1-3(Galbeta1-3GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C78H141N3O33 0 1648.9544 InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(91)81-46(47(90)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-103-75-65(100)62(97)68(51(40-85)107-75)110-77-66(101)63(98)69(52(41-86)108-77)111-78-67(102)72(114-73-55(79-44(3)88)60(95)57(92)48(37-82)104-73)70(53(42-87)109-78)112-74-56(80-45(4)89)71(59(94)50(39-84)105-74)113-76-64(99)61(96)58(93)49(38-83)106-76/h33,35,46-53,55-78,82-87,90,92-102H,5-32,34,36-43H2,1-4H3,(H,79,88)(H,80,89)(H,81,91)/b35-33+/t46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57-,58-,59-,60+,61-,62+,63+,64?,65?,66?,67?,68+,69-,70-,71+,72+,73-,74-,75+,76-,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BL03 FTZUVGLXZBPHRD-ZEXFXNMZSA-N MNXM24029 Galbeta1-4GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C70H128N2O28 0 1445.7619 InChI=1S/C70H128N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-50(80)72-43(44(79)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)41-91-67-59(88)57(86)63(49(40-77)96-67)98-69-61(90)65(54(83)47(38-75)93-69)100-70-60(89)64(53(82)46(37-74)94-70)99-66-51(71-42(3)78)55(84)62(48(39-76)95-66)97-68-58(87)56(85)52(81)45(36-73)92-68/h32,34,43-49,51-70,73-77,79,81-90H,4-31,33,35-41H2,1-3H3,(H,71,78)(H,72,80)/b34-32+/t43-,44+,45?,46?,47?,48?,49?,51?,52-,53-,54-,55+,56-,57+,58?,59?,60?,61?,62+,63+,64-,65-,66-,67+,68-,69-,70+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DD03 DITGDOQOZJOXPF-SSXAPZNXSA-N MNXM24030 3alpha,6beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15+,16-,17+,18+,19+,20-,21+,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010081 GCAHOAMXTYBLNZ-KKKVDMSXSA-M MNXM24031 5Z-docosenoic acid C22H41O2 -1 337.5603 InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h17-18H,2-16,19-21H2,1H3,(H,23,24)/p-1/b18-17- CCCCCCCCCCCCCCCC\C=C/CCCC([O-])=O lipidmaps:LMFA01030404 RFCSPHPIGYWVCG-ZCXUNETKSA-M MNXM24032 7-Hydroxy-5,8,2'-trimethoxyflavanone C18H18O6 0 330.3319 InChI=1S/C18H18O6/c1-21-13-7-5-4-6-10(13)14-8-11(19)16-15(22-2)9-12(20)17(23-3)18(16)24-14/h4-7,9,14,20H,8H2,1-3H3 COc1ccccc1C1CC(=O)c2c(OC)cc(O)c(OC)c2O1 lipidmaps:LMPK12140644 FEIYIVGWSITXPN-UHFFFAOYSA-N MNXM24033 5,4'-Dihydroxy-6,7-dimethoxyflavanone C17H16O6 0 316.3053 InChI=1S/C17H16O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-6,8,12,18,20H,7H2,1-2H3 COc1cc2OC(CC(=O)c2c(O)c1OC)c1ccc(O)cc1 lipidmaps:LMPK12140621 DEOJMRBCCZJDEC-UHFFFAOYSA-N MNXM24034 Pelargonidin 3-O-[6-O-(E)-feruloyl-2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside) C43H48O23 0 932.8274 InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,50-57H,14-16H2,1H3,(H2-,46,47,48,49)/t27?,28?,29?,31-,32-,33-,34+,35+,36+,37?,38?,40?,41-,42+,43-/m1/s1 COc1cc(\C=C\C(=O)OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)cc([O-])cc4[o+]c3-c3ccc(O)cc3)C(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@@H]2O)ccc1O lipidmaps:LMPK12010076 IBQMSPNJNBDIEA-RJDDHPLASA-N MNXM24035 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C99H173N4O45 -1 2139.4333 InChI=1S/C99H174N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(116)103-56(57(113)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-133-93-81(128)78(125)85(63(48-108)140-93)143-96-82(129)90(74(121)60(45-105)136-96)147-92-69(102-55(6)112)88(145-94-79(126)76(123)70(117)52(3)135-94)86(64(49-109)139-92)144-97-83(130)89(73(120)61(46-106)137-97)146-91-68(101-54(5)111)75(122)84(62(47-107)138-91)142-95-80(127)77(124)72(119)65(141-95)51-134-99(98(131)132)43-58(114)67(100-53(4)110)87(148-99)71(118)59(115)44-104/h21-22,39,41,52,56-65,67-97,104-109,113-115,117-130H,7-20,23-38,40,42-51H2,1-6H3,(H,100,110)(H,101,111)(H,102,112)(H,103,116)(H,131,132)/p-1/b22-21-,41-39+/t52?,56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,67+,68?,69?,70+,71+,72-,73-,74-,75+,76?,77-,78+,79-,80?,81?,82?,83?,84+,85+,86+,87?,88+,89-,90-,91-,92-,93+,94+,95-,96-,97-,99+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EX07 NFCMYFMSBMNDBH-GEHATHKZSA-M MNXM24036 Fucalpha1-3GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C82H147N3O36 0 1751.0431 InChI=1S/C82H147N3O36/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-54(94)85-47(48(93)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)42-108-78-67(105)64(102)70(52(40-89)115-78)116-81-68(106)74(60(98)50(38-87)112-81)121-77-56(84-46(6)92)73(71(53(41-90)114-77)117-79-65(103)62(100)57(95)43(3)109-79)119-82-69(107)75(61(99)51(39-88)113-82)120-76-55(83-45(5)91)72(59(97)49(37-86)111-76)118-80-66(104)63(101)58(96)44(4)110-80/h33,35,43-44,47-53,55-82,86-90,93,95-107H,7-32,34,36-42H2,1-6H3,(H,83,91)(H,84,92)(H,85,94)/b35-33+/t43?,44?,47-,48+,49?,50?,51?,52?,53?,55?,56?,57+,58+,59+,60-,61-,62?,63?,64+,65-,66-,67?,68?,69?,70+,71+,72+,73+,74-,75-,76-,77-,78+,79+,80+,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AS02 NADRVOJOKAOUCW-IVRIHEOTSA-N MNXM24037 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C85H149N4O42 -1 1899.0947 InChI=1S/C85H150N4O42/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-46(100)45(88-55(103)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)42-118-80-67(112)65(110)73(53(39-95)123-80)127-81-68(113)66(111)72(54(40-96)124-81)125-79-59(87-44(4)99)74(61(106)49(35-91)119-79)128-82-69(114)76(62(107)50(36-92)120-82)129-78-58(86-43(3)98)64(109)71(52(38-94)122-78)126-83-70(115)77(63(108)51(37-93)121-83)131-85(84(116)117)33-47(101)57(89-56(104)41-97)75(130-85)60(105)48(102)34-90/h29,31,45-54,57-83,90-97,100-102,105-115H,5-28,30,32-42H2,1-4H3,(H,86,98)(H,87,99)(H,88,103)(H,89,104)(H,116,117)/p-1/b31-29+/t45-,46+,47?,48+,49?,50?,51?,52?,53?,54?,57+,58?,59?,60+,61-,62-,63-,64+,65+,66+,67?,68?,69?,70?,71+,72-,73+,74+,75?,76-,77-,78-,79-,80+,81-,82-,83-,85-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(=O)CO)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BP01 DIPBCXLGMHBNNL-HFWUGOKNSA-M MNXM24038 3beta,5alpha,9alpha-trihydroxycholest-7-en-6-one C27H44O4 0 432.6359 InChI=1S/C27H44O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h15,17-21,28,30-31H,6-14,16H2,1-5H3/t18-,19+,20-,21+,24-,25-,26-,27+/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C lipidmaps:LMST01010258 ZCLQYYLSPFQSHW-CFENXJPASA-N MNXM24039 GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C56H104N2O18 0 1093.4276 InChI=1S/C56H104N2O18/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(64)58-39(40(63)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-71-55-50(69)49(68)52(43(36-61)74-55)75-56-51(70)53(47(66)42(35-60)73-56)76-54-45(57-38(3)62)48(67)46(65)41(34-59)72-54/h30,32,39-43,45-56,59-61,63,65-70H,4-29,31,33-37H2,1-3H3,(H,57,62)(H,58,64)/b32-30+/t39-,40+,41?,42?,43?,45?,46+,47-,48+,49+,50?,51?,52+,53-,54-,55+,56-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AA02 FPSVYYGGBZTSOO-VKKYLSQJSA-N MNXM24040 Galalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505BV00 MNXM24041 Pelargonidin 3-glucoside-5-(6''-acetylglucoside) C29H32O16 0 636.5548 InChI=1S/C29H32O16/c1-11(31)40-10-20-22(35)24(37)26(39)28(45-20)42-17-7-14(33)6-16-15(17)8-18(27(41-16)12-2-4-13(32)5-3-12)43-29-25(38)23(36)21(34)19(9-30)44-29/h2-8,19-26,28-30,34-39H,9-10H2,1H3,(H-,32,33)/t19?,20?,21-,22-,23?,24+,25?,26?,28-,29-/m1/s1 CC(=O)OCC1O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4OC(CO)[C@@H](O)C(O)C4O)cc23)-c2ccc(O)cc2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010037 WHGIHNHKFKWHED-MEDDCGNXSA-N MNXM24042 GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C89H157N4O36 -1 1859.2046 InChI=1S/C89H158N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(106)93-55(56(103)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-118-85-74(113)73(112)77(62(49-98)122-85)124-87-76(115)82(129-89(88(116)117)44-57(104)65(90-52(3)100)80(128-89)68(107)58(105)45-94)78(63(50-99)123-87)125-84-67(92-54(5)102)79(70(109)60(47-96)120-84)126-86-75(114)81(71(110)61(48-97)121-86)127-83-66(91-53(4)101)72(111)69(108)59(46-95)119-83/h20-21,40,42,55-63,65-87,94-99,103-105,107-115H,6-19,22-39,41,43-51H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,116,117)/p-1/b21-20-,42-40+/t55-,56+,57?,58+,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70-,71-,72+,73+,74?,75?,76?,77+,78-,79+,80?,81-,82+,83-,84-,85+,86-,87-,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CO08 GMDFVOPYLHFNTP-OGWQDPPKSA-M MNXM24043 GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C108H191N5O53 0 2407.6738 InChI=1S/C108H191N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(128)113-56(57(127)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)50-147-103-86(142)84(140)94(66(49-122)157-103)162-107-88(144)96(76(132)61(44-117)153-107)164-101-71(111-54(5)125)82(138)93(65(48-121)155-101)161-108-90(146)98(165-102-72(112-55(6)126)81(137)92(64(47-120)156-102)160-105-87(143)95(75(131)60(43-116)151-105)163-100-69(109-52(3)123)79(135)73(129)58(41-114)149-100)78(134)67(158-108)51-148-99-70(110-53(4)124)80(136)91(63(46-119)154-99)159-106-89(145)97(77(133)62(45-118)152-106)166-104-85(141)83(139)74(130)59(42-115)150-104/h37,39,56-67,69-108,114-122,127,129-146H,7-36,38,40-51H2,1-6H3,(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,128)/b39-37+/t56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73+,74-,75-,76-,77-,78-,79+,80+,81+,82+,83-,84+,85?,86?,87?,88?,89?,90?,91+,92+,93+,94+,95-,96-,97-,98-,99+,100-,101-,102-,103+,104-,105-,106-,107-,108-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BP04 PCEARPPULVXNAP-NFPJHVFISA-N MNXM24044 11Z,13Z-Octadecadienal C18H32O 0 264.4461 InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-8,18H,2-4,9-17H2,1H3/b6-5-,8-7- [H]C(=O)CCCCCCCCC\C=C/C=C\CCCC lipidmaps:LMFA06000239 YMRRHPHPVJAAPR-ISTTXYCBSA-N MNXM24045 10-methylene-octadecanoic acid C19H35O2 -1 295.4805 InChI=1S/C19H36O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h2-17H2,1H3,(H,20,21)/p-1 CCCCCCCCC(=C)CCCCCCCCC([O-])=O lipidmaps:LMFA01020263 WLVDYCRJAOTRPO-UHFFFAOYSA-M MNXM24047 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C78H139N3O29 -2 1582.9421 InChI=1S/C78H141N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(92)81-52(53(88)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-103-73-67(97)66(96)69(59(48-85)105-73)106-74-68(98)72(64(94)57(46-83)104-74)110-78(76(101)102)44-55(90)62(80-51(4)87)71(109-78)65(95)58(47-84)107-77(75(99)100)43-54(89)61(79-50(3)86)70(108-77)63(93)56(91)45-82/h39,41,52-59,61-74,82-85,88-91,93-98H,5-38,40,42-49H2,1-4H3,(H,79,86)(H,80,87)(H,81,92)(H,99,100)(H,101,102)/p-2/b41-39+/t52-,53+,54?,55?,56+,57?,58+,59?,61+,62+,63+,64-,65+,66+,67?,68?,69+,70?,71?,72-,73+,74-,77+,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AK06 CTPKIDADPPAIDC-ZKHDNDINSA-L MNXM24048 Fucalpha2-3(Galbeta1-4)GlcNAcbeta1-6GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C84H151N3O37 0 1795.0956 InChI=1S/C84H151N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(96)87-48(49(95)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-111-81-69(107)66(104)72(52(40-90)117-81)121-83-70(108)67(105)73(53(41-91)118-83)122-84-71(109)76(62(100)51(39-89)115-84)124-80-57(85-46(4)93)63(101)61(99)55(119-80)44-112-79-58(86-47(5)94)75(120-77-65(103)59(97)45(3)113-78(77)110)74(54(42-92)116-79)123-82-68(106)64(102)60(98)50(38-88)114-82/h34,36,45,48-55,57-84,88-92,95,97-110H,6-33,35,37-44H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b36-34+/t45?,48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59+,60-,61-,62-,63+,64-,65?,66+,67+,68?,69?,70?,71?,72+,73-,74+,75+,76-,77-,78+,79+,80-,81+,82-,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5NC(C)=O)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BI03 XRYZQZKOEBGQNC-KPGMSPEZSA-N MNXM24049 4'-Hydroxy-3,5,6,7,3',5'-hexamethoxyflavone C21H22O9 0 418.394 InChI=1S/C21H22O9/c1-24-12-7-10(8-13(25-2)16(12)22)18-21(29-6)17(23)15-11(30-18)9-14(26-3)19(27-4)20(15)28-5/h7-9,22H,1-6H3 COc1cc(cc(OC)c1O)-c1oc2cc(OC)c(OC)c(OC)c2c(=O)c1OC lipidmaps:LMPK12110623 AODUPPDRCWXZLS-UHFFFAOYSA-N MNXM24050 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C90H158N4O40 -2 1936.2214 InChI=1S/C90H160N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-63(109)93-53(54(104)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)50-123-84-73(116)72(115)76(61(47-99)126-84)128-86-75(118)82(134-90(88(121)122)42-56(106)66(94-64(110)49-101)80(132-90)69(112)58(108)44-96)77(62(48-100)127-86)129-83-67(92-52(4)103)78(70(113)59(45-97)124-83)130-85-74(117)81(71(114)60(46-98)125-85)133-89(87(119)120)41-55(105)65(91-51(3)102)79(131-89)68(111)57(107)43-95/h37,39,53-62,65-86,95-101,104-108,111-118H,5-36,38,40-50H2,1-4H3,(H,91,102)(H,92,103)(H,93,109)(H,94,110)(H,119,120)(H,121,122)/p-2/b39-37+/t53-,54+,55?,56?,57+,58+,59?,60?,61?,62?,65+,66+,67?,68+,69+,70-,71-,72+,73?,74?,75?,76+,77-,78+,79?,80?,81-,82+,83-,84+,85-,86-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BV05 BKDXYDIVJHTFHJ-MHPWOLEPSA-L MNXM24051 6,9,12-octadecatriynoic acid C18H23O2 -1 271.3746 InChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8,11,14-17H2,1H3,(H,19,20)/p-1 CCCCCC#CCC#CCC#CCCCCC([O-])=O lipidmaps:LMFA01030554 QDRCSBBAKYSJAR-UHFFFAOYSA-M MNXM24052 Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C112H197N5O57 0 2525.7619 InChI=1S/C112H197N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(133)117-56(57(132)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)50-153-106-87(148)84(145)95(66(48-126)164-106)168-111-89(150)99(76(137)60(42-120)158-111)172-104-71(115-54(6)130)80(141)93(64(46-124)162-104)166-109-88(149)98(75(136)59(41-119)156-109)171-103-70(114-53(5)129)81(142)94(65(47-125)161-103)167-110-90(151)101(78(139)61(43-121)157-110)174-105-72(116-55(7)131)97(170-107-85(146)82(143)73(134)51(3)154-107)96(67(49-127)163-105)169-112-91(152)100(77(138)62(44-122)159-112)173-102-69(113-52(4)128)79(140)92(63(45-123)160-102)165-108-86(147)83(144)74(135)58(40-118)155-108/h36,38,51,56-67,69-112,118-127,132,134-152H,8-35,37,39-50H2,1-7H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,133)/b38-36+/t51?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73+,74-,75-,76-,77-,78-,79+,80+,81+,82?,83-,84+,85-,86?,87?,88?,89?,90?,91?,92+,93+,94+,95+,96+,97+,98-,99-,100-,101-,102-,103-,104-,105-,106+,107+,108-,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@@H](O[C@@H]%10OC(CO)[C@H](O)[C@H](O)C%10O)[C@H](O)C9NC(C)=O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CD03 WPJCNRJFQUNRNB-KBBYYZIQSA-N MNXM24053 (9Z)-tetradecenol C14H28O 0 212.3715 InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,15H,2-4,7-14H2,1H3/b6-5- CCCC\C=C/CCCCCCCCO metacyc:CPD-17809 GSAAJQNJNPBBSX-WAYWQWQTSA-N MNXM24054 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C93H163N4O45 -1 2057.2897 InChI=1S/C93H164N4O45/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(111)97-50(51(108)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-127-87-73(121)71(119)77(57(42-102)133-87)135-91-76(124)84(79(59(44-104)134-91)136-85-62(95-48(5)106)69(117)66(114)54(39-99)129-85)140-89-74(122)82(67(115)55(40-100)130-89)139-86-63(96-49(6)107)81(138-88-72(120)70(118)64(112)46(3)128-88)78(58(43-103)132-86)137-90-75(123)83(68(116)56(41-101)131-90)142-93(92(125)126)37-52(109)61(94-47(4)105)80(141-93)65(113)53(110)38-98/h33,35,46,50-59,61-91,98-104,108-110,112-124H,7-32,34,36-45H2,1-6H3,(H,94,105)(H,95,106)(H,96,107)(H,97,111)(H,125,126)/p-1/b35-33+/t46?,50-,51+,52?,53+,54?,55?,56?,57?,58?,59?,61+,62?,63?,64+,65+,66-,67-,68-,69+,70?,71+,72-,73?,74?,75?,76?,77+,78+,79-,80?,81+,82-,83-,84+,85-,86-,87+,88+,89+,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GI02 VUWSSEMAHKLFMQ-UBDAKAGCSA-M MNXM24055 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-8NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C99H170N5O47 -3 2182.416 InChI=1S/C99H173N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(121)104-56(57(115)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)50-138-91-80(129)78(127)84(65(48-109)141-91)145-92-81(130)79(128)83(66(49-110)142-92)144-90-72(103-55(6)114)85(146-93-82(131)89(75(124)63(46-107)140-93)151-99(96(136)137)43-60(118)70(101-53(4)112)87(150-99)74(123)62(120)45-106)77(126)67(143-90)51-139-97(94(132)133)41-58(116)71(102-54(5)113)88(148-97)76(125)64(47-108)147-98(95(134)135)42-59(117)69(100-52(3)111)86(149-98)73(122)61(119)44-105/h37,39,56-67,69-93,105-110,115-120,122-131H,7-36,38,40-51H2,1-6H3,(H,100,111)(H,101,112)(H,102,113)(H,103,114)(H,104,121)(H,132,133)(H,134,135)(H,136,137)/p-3/b39-37+/t56-,57+,58?,59?,60?,61+,62+,63?,64+,65?,66?,67?,69+,70+,71+,72?,73+,74+,75-,76+,77-,78+,79+,80?,81?,82?,83-,84+,85+,86?,87?,88?,89-,90-,91+,92-,93-,97+,98+,99-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@@H](CO)O[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CS04 ROSARLFQBDWSEG-YFMLVNDQSA-K MNXM24056 Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C84H151N3O33 0 1731.098 InChI=1S/C84H151N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(97)87-52(53(96)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-109-81-71(106)69(104)76(59(48-93)115-81)118-84-73(108)78(65(100)56(45-90)112-84)120-80-62(86-51(4)95)67(102)75(58(47-92)114-80)117-83-72(107)77(64(99)55(44-89)111-83)119-79-61(85-50(3)94)66(101)74(57(46-91)113-79)116-82-70(105)68(103)63(98)54(43-88)110-82/h19-20,39,41,52-59,61-84,88-93,96,98-108H,5-18,21-38,40,42-49H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/b20-19-,41-39+/t52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63-,64-,65-,66+,67+,68-,69+,70?,71?,72?,73?,74+,75+,76+,77-,78-,79-,80-,81+,82-,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AL08 GEMXYKVNTLIXFJ-LJQIPNHRSA-N MNXM24057 10E,16-heptadecadien-8-ynoic acid C17H25O2 -1 261.3797 InChI=1S/C17H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2,7-8H,1,3-6,11-16H2,(H,18,19)/p-1/b8-7+ [O-]C(=O)CCCCCCC#C\C=C\CCCCC=C lipidmaps:LMFA01030475 YABWMILQFXOECJ-BQYQJAHWSA-M MNXM24058 3,12-Dioxochola-1,4,9(11)-trien-24-oic Acid C24H29O4 -1 381.4852 InChI=1S/C24H30O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h10-14,17-19H,4-9H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)C3=CC(=O)[C@]12C lipidmaps:LMST04010325 NQKQGGHYLFQMPH-CRLZMITESA-M MNXM24059 3,7,23-Trioxo-5beta-cholan-24-oic Acid C24H33O5 -1 401.5164 InChI=1S/C24H34O5/c1-13(10-20(27)22(28)29)16-4-5-17-21-18(7-9-24(16,17)3)23(2)8-6-15(25)11-14(23)12-19(21)26/h13-14,16-18,21H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,21+,23+,24-/m1/s1 [H][C@@](C)(CC(=O)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010345 YRDDZRGJIYRFQD-OWRWMAFVSA-M MNXM24060 3E,5Z-decadienoic acid C10H15O2 -1 167.2254 InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h5-8H,2-4,9H2,1H3,(H,11,12)/p-1/b6-5-,8-7+ CCCC\C=C/C=C/CC([O-])=O lipidmaps:LMFA01030207 NIXJSSSDLHOVCL-IGTJQSIKSA-M MNXM24061 GlcNAcbeta1-6GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C68H123N3O28 0 1430.7075 InChI=1S/C68H123N3O28/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(78)41(71-48(79)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-90-66-58(87)56(85)61(45(35-74)94-66)97-67-59(88)57(86)62(46(36-75)95-67)98-68-60(89)63(53(82)44(34-73)93-68)99-65-50(70-40(4)77)55(84)52(81)47(96-65)38-91-64-49(69-39(3)76)54(83)51(80)43(33-72)92-64/h29,31,41-47,49-68,72-75,78,80-89H,5-28,30,32-38H2,1-4H3,(H,69,76)(H,70,77)(H,71,79)/b31-29+/t41-,42+,43?,44?,45?,46?,47?,49?,50?,51+,52-,53-,54+,55+,56+,57+,58?,59?,60?,61+,62-,63-,64+,65-,66+,67-,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BD01 ZTYCPOCEMUEPKF-IXWCVJSOSA-N MNXM24062 NeuGcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C84H146N4O40 -2 1852.0619 InChI=1S/C84H148N4O40/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-57(103)87-47(48(98)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)44-117-78-67(110)66(109)70(55(41-93)120-78)122-80-69(112)76(128-84(82(115)116)35-49(99)59(85-45(3)96)73(125-84)62(105)51(101)37-89)71(56(42-94)121-80)123-77-61(86-46(4)97)72(64(107)53(39-91)118-77)124-79-68(111)75(65(108)54(40-92)119-79)127-83(81(113)114)36-50(100)60(88-58(104)43-95)74(126-83)63(106)52(102)38-90/h31,33,47-56,59-80,89-95,98-102,105-112H,5-30,32,34-44H2,1-4H3,(H,85,96)(H,86,97)(H,87,103)(H,88,104)(H,113,114)(H,115,116)/p-2/b33-31+/t47-,48+,49?,50?,51+,52+,53?,54?,55?,56?,59+,60+,61?,62+,63+,64-,65-,66+,67?,68?,69?,70+,71-,72+,73?,74?,75-,76+,77-,78+,79-,80-,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CV02 LNCWZKUAJDHNTG-SPYBSTRPSA-L MNXM24063 7-methyl-6-oxo-octanoic acid C9H15O3 -1 171.2141 InChI=1S/C9H16O3/c1-7(2)8(10)5-3-4-6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)/p-1 CC(C)C(=O)CCCCC([O-])=O lipidmaps:LMFA01060157 OCTWQXZMIOXBML-UHFFFAOYSA-M MNXM24064 10E-heptadecen-8-ynoic acid C17H27O2 -1 263.3956 InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,11-16H2,1H3,(H,18,19)/p-1/b8-7+ CCCCCC\C=C\C#CCCCCCCC([O-])=O lipidmaps:LMFA01030482 LRDHPEKBQXDTLO-BQYQJAHWSA-M MNXM24065 2-hydroxyheptadecanoic acid C17H33O3 -1 285.4427 InChI=1S/C17H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(18)17(19)20/h16,18H,2-15H2,1H3,(H,19,20)/p-1 CCCCCCCCCCCCCCCC(O)C([O-])=O chebi:84854 KUZABABLVHWUGR-UHFFFAOYSA-M MNXM24066 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C74H133N3O32 0 1576.8487 InChI=1S/C74H133N3O32/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(85)43(77-50(86)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-98-71-62(96)60(94)65(49(38-82)104-71)105-73-63(97)66(55(89)46(35-79)101-73)107-70-52(76-42(5)84)58(92)64(48(37-81)103-70)106-74-68(109-72-61(95)59(93)53(87)40(3)99-72)67(56(90)47(36-80)102-74)108-69-51(75-41(4)83)57(91)54(88)45(34-78)100-69/h30,32,40,43-49,51-74,78-82,85,87-97H,6-29,31,33-39H2,1-5H3,(H,75,83)(H,76,84)(H,77,86)/b32-30+/t40?,43-,44+,45?,46?,47?,48?,49?,51?,52?,53+,54-,55-,56-,57+,58+,59?,60+,61-,62?,63?,64+,65+,66-,67-,68?,69+,70-,71+,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CU01 LPGGWPQGMRIFOC-JSKSGUEWSA-N MNXM24067 NeuAcalpha2-6Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C75H134N3O31 -1 1573.8685 InChI=1S/C75H135N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(88)78-46(47(85)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-100-71-64(96)62(94)66(52(41-82)104-71)106-73-65(97)69(60(92)51(40-81)103-73)108-70-56(77-45(4)84)67(59(91)50(39-80)102-70)107-72-63(95)61(93)58(90)53(105-72)43-101-75(74(98)99)37-48(86)55(76-44(3)83)68(109-75)57(89)49(87)38-79/h33,35,46-53,55-73,79-82,85-87,89-97H,5-32,34,36-43H2,1-4H3,(H,76,83)(H,77,84)(H,78,88)(H,98,99)/p-1/b35-33+/t46-,47+,48?,49+,50?,51?,52?,53?,55+,56?,57+,58-,59+,60-,61-,62+,63?,64?,65?,66+,67+,68?,69-,70-,71+,72-,73-,75+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DY03 RGIHQZXXVWJHSV-WABOJXJJSA-M MNXM24068 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-6(Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C112H199N5O52 0 2447.7808 InChI=1S/C112H199N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-72(131)117-61(62(130)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-150-107-92(147)89(144)98(70(53-125)160-107)164-110-93(148)99(80(135)65(48-120)155-110)166-105-76(116-60(7)129)86(141)96(69(52-124)159-105)163-111-94(149)100(167-106-75(115-59(6)128)85(140)95(68(51-123)158-106)162-109-91(146)88(143)79(134)64(47-119)154-109)82(137)71(161-111)55-151-103-74(114-58(5)127)84(139)97(67(50-122)157-103)165-112-102(169-108-90(145)87(142)77(132)56(3)152-108)101(81(136)66(49-121)156-112)168-104-73(113-57(4)126)83(138)78(133)63(46-118)153-104/h42,44,56,61-71,73-112,118-125,130,132-149H,8-41,43,45-55H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b44-42+/t56?,61-,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77+,78-,79-,80-,81-,82-,83+,84+,85+,86+,87?,88-,89+,90-,91?,92?,93?,94?,95+,96+,97+,98+,99-,100-,101-,102?,103+,104-,105-,106-,107+,108+,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EI06 CKOSJTYXKOOOOB-CXISXPLFSA-N MNXM24069 Galbeta1-4GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C93H163N4O41 -1 1993.2921 InChI=1S/C93H164N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(111)97-54(55(108)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-125-88-76(120)74(118)80(62(48-103)130-88)133-91-78(122)85(138-93(92(123)124)42-56(109)65(94-51(3)105)83(137-93)68(112)57(110)43-98)81(63(49-104)131-91)134-87-67(96-53(5)107)82(70(114)59(45-100)126-87)135-90-77(121)84(71(115)60(46-101)128-90)136-86-66(95-52(4)106)72(116)79(61(47-102)129-86)132-89-75(119)73(117)69(113)58(44-99)127-89/h20-21,38,40,54-63,65-91,98-104,108-110,112-122H,6-19,22-37,39,41-50H2,1-5H3,(H,94,105)(H,95,106)(H,96,107)(H,97,111)(H,123,124)/p-1/b21-20-,40-38+/t54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70-,71-,72+,73-,74+,75?,76?,77?,78?,79+,80+,81-,82+,83?,84-,85+,86-,87-,88+,89-,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BU07 AIIVWWWSBABTQI-WXKPDQKMSA-M MNXM24070 4,6,4'-Trihydroxyaurone 4,6-di-O-glucoside C27H30O15 0 594.5181 InChI=1S/C27H30O15/c28-8-16-20(32)22(34)24(36)26(41-16)38-12-6-13-18(19(31)15(39-13)5-10-1-3-11(30)4-2-10)14(7-12)40-27-25(37)23(35)21(33)17(9-29)42-27/h1-7,16-17,20-30,32-37H,8-9H2/b15-5-/t16?,17?,20-,21-,22+,23+,24?,25?,26-,27-/m1/s1 OCC1O[C@@H](Oc2cc3OC(=Cc4ccc(O)cc4)C(=O)c3c(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12130029 RSSFJTCTULDRID-XWXDNGEDSA-N MNXM24071 Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C94H166N4O47 0 2104.3224 InChI=1S/C94H166N4O47/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(109)48(98-58(110)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-128-89-76(125)73(122)82(56(41-105)137-89)141-92-77(126)83(65(114)52(37-101)132-92)143-87-61(97-47(6)108)69(118)80(55(40-104)136-87)140-93-78(127)84(144-88-60(96-46(5)107)68(117)79(54(39-103)135-88)139-91-75(124)71(120)63(112)50(35-99)131-91)66(115)57(138-93)43-129-86-59(95-45(4)106)67(116)81(53(38-102)134-86)142-94-85(72(121)64(113)51(36-100)133-94)145-90-74(123)70(119)62(111)44(3)130-90/h31,33,44,48-57,59-94,99-105,109,111-127H,7-30,32,34-43H2,1-6H3,(H,95,106)(H,96,107)(H,97,108)(H,98,110)/b33-31+/t44?,48-,49+,50?,51?,52?,53?,54?,55?,56?,57?,59?,60?,61?,62+,63-,64-,65-,66-,67+,68+,69+,70?,71-,72-,73+,74-,75?,76?,77?,78?,79+,80+,81+,82+,83-,84-,85?,86+,87-,88-,89+,90+,91-,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CL01 NADGREKNQXYACZ-NXIPWRFHSA-N MNXM24072 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505BT00 MNXM24073 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C110H186N6O55 -4 2472.6632 InChI=1S/C110H190N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-74(137)116-60(61(130)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)54-156-100-87(145)86(144)90(72(52-123)159-100)161-102-89(147)98(171-110(106(154)155)45-65(134)78(114-58(6)128)96(169-110)85(143)71(51-122)165-108(104(150)151)43-63(132)76(112-56(4)126)94(167-108)81(139)67(136)47-118)91(73(53-124)160-102)162-99-79(115-59(7)129)92(82(140)68(48-119)157-99)163-101-88(146)97(83(141)69(49-120)158-101)170-109(105(152)153)44-64(133)77(113-57(5)127)95(168-109)84(142)70(50-121)164-107(103(148)149)42-62(131)75(111-55(3)125)93(166-107)80(138)66(135)46-117/h38,40,60-73,75-102,117-124,130-136,138-147H,8-37,39,41-54H2,1-7H3,(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,137)(H,148,149)(H,150,151)(H,152,153)(H,154,155)/p-4/b40-38+/t60-,61+,62?,63?,64?,65?,66+,67+,68?,69?,70+,71+,72?,73?,75+,76+,77+,78+,79?,80+,81+,82-,83-,84+,85+,86+,87?,88?,89?,90+,91-,92+,93?,94?,95?,96?,97-,98+,99-,100+,101-,102-,107+,108+,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AV04 XMGSOTAETFJXKE-QSQPDZTJSA-J MNXM24074 5,8-dihydroxy-7,4'-dimethoxyflavone C17H14O6 0 314.2895 InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-12(19)8-14(22-2)16(20)17(15)23-13/h3-8,19-20H,1-2H3 COc1ccc(cc1)-c1cc(=O)c2c(O)cc(OC)c(O)c2o1 lipidmaps:LMPK12111368 OVFDXRVXQRNNCT-UHFFFAOYSA-N MNXM24075 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C114H202N4O57 0 2540.8163 InChI=1S/C114H202N4O57/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(131)118-58(59(130)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-154-108-92(150)88(146)99(67(50-126)165-108)170-113-95(153)102(80(138)69(167-113)53-156-107-89(147)85(143)75(133)60(43-119)158-107)173-106-73(117-57(6)129)83(141)97(66(49-125)164-106)169-112-94(152)101(172-105-72(116-56(5)128)82(140)96(65(48-124)163-105)168-111-93(151)100(78(136)63(46-122)160-111)174-110-91(149)86(144)76(134)61(44-120)159-110)79(137)68(166-112)52-155-104-71(115-55(4)127)81(139)98(64(47-123)162-104)171-114-103(87(145)77(135)62(45-121)161-114)175-109-90(148)84(142)74(132)54(3)157-109/h39,41,54,58-69,71-114,119-126,130,132-153H,7-38,40,42-53H2,1-6H3,(H,115,127)(H,116,128)(H,117,129)(H,118,131)/b41-39+/t54?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74+,75-,76-,77-,78-,79-,80-,81+,82+,83+,84?,85-,86-,87-,88+,89?,90-,91?,92?,93?,94?,95?,96+,97+,98+,99+,100-,101-,102-,103?,104+,105-,106-,107+,108+,109+,110+,111-,112-,113-,114-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505ED05 ALSFUWVMXQZZJO-FSUDMXOVSA-N MNXM24076 Galbeta1-4GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C78H141N3O33 0 1648.9544 InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(91)81-46(47(90)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-103-75-65(100)62(97)70(52(41-86)108-75)112-77-66(101)63(98)69(53(42-87)109-77)110-74-56(80-45(4)89)71(58(93)49(38-83)104-74)113-78-67(102)72(59(94)50(39-84)106-78)114-73-55(79-44(3)88)60(95)68(51(40-85)107-73)111-76-64(99)61(96)57(92)48(37-82)105-76/h33,35,46-53,55-78,82-87,90,92-102H,5-32,34,36-43H2,1-4H3,(H,79,88)(H,80,89)(H,81,91)/b35-33+/t46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57-,58-,59-,60+,61-,62+,63+,64?,65?,66?,67?,68-,69-,70+,71+,72-,73-,74-,75+,76-,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AD03 RDDMJUIJHUOWAQ-NKDHYPJESA-N MNXM24077 3,7-Dihydroxy-4,5-dimethoxy-8-prenylflavan 7-O-beta-D-glucopyranoside C28H36O11 0 548.5788 InChI=1S/C28H36O11/c1-13(2)5-10-16-17(37-28-23(33)22(32)21(31)19(12-29)38-28)11-18(35-3)20-26(16)39-25(24(34)27(20)36-4)14-6-8-15(30)9-7-14/h5-9,11,19,21-25,27-34H,10,12H2,1-4H3/t19?,21-,22+,23?,24-,25-,27+,28-/m1/s1 CO[C@@H]1[C@H](O)[C@H](Oc2c(CC=C(C)C)c(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)cc(OC)c12)c1ccc(O)cc1 lipidmaps:LMPK12020215 XNNDZBMILDKUOB-XYZYWUDSSA-N MNXM24078 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C93H162N5O46 -1 2086.2878 InChI=1S/C93H163N5O46/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(110)49(98-60(113)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-129-88-74(123)73(122)80(58(42-105)136-88)140-89-75(124)82(67(116)54(38-101)132-89)141-86-63(96-47(5)108)71(120)78(56(40-103)134-86)138-90-76(125)83(69(118)59(137-90)44-130-85-62(95-46(4)107)70(119)66(115)53(37-100)131-85)142-87-64(97-48(6)109)72(121)79(57(41-104)135-87)139-91-77(126)84(68(117)55(39-102)133-91)144-93(92(127)128)35-51(111)61(94-45(3)106)81(143-93)65(114)52(112)36-99/h31,33,49-59,61-91,99-105,110-112,114-126H,7-30,32,34-44H2,1-6H3,(H,94,106)(H,95,107)(H,96,108)(H,97,109)(H,98,113)(H,127,128)/p-1/b33-31+/t49-,50+,51?,52+,53?,54?,55?,56?,57?,58?,59?,61+,62?,63?,64?,65+,66+,67-,68-,69-,70+,71+,72+,73+,74?,75?,76?,77?,78+,79+,80+,81?,82-,83-,84-,85+,86-,87+,88+,89-,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FO01 ZMVKZKMDKOXTCE-LMZWYIOVSA-M MNXM24079 3-O-(Glcb)-6-O-(Glcb)-(25R)-5alpha-spirostan-3beta,6alpha,23S-triol C40H68O15 0 788.9589 InChI=1S/C40H68O15/c1-6-21-26(55-40(5)29(43)11-18(2)17-50-40)14-23-20-13-25(52-37-35(49)33(47)31(45)28(16-42)54-37)24-12-19(7-9-39(24,4)22(20)8-10-38(21,23)3)51-36-34(48)32(46)30(44)27(15-41)53-36/h18-37,41-49H,6-17H2,1-5H3/t18-,19+,20-,21+,22+,23+,24-,25+,26+,27?,28?,29?,30-,31-,32+,33+,34?,35?,36-,37-,38-,39-,40+/m1/s1 [H][C@@]12C[C@H](O[C@]3(C)OC[C@H](C)CC3O)[C@H](CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@@]2([H])C[C@H](CC[C@]12C)O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O lipidmaps:LMST01080071 WDDAYALJNUWHDE-GAGJZRRKSA-N MNXM24080 N-(2-fluro-ethyl)-eicosanoyl amine C22H44FNO 0 357.5893 InChI=1S/C22H44FNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)24-21-20-23/h2-21H2,1H3,(H,24,25) CCCCCCCCCCCCCCCCCCCC(=O)NCCF lipidmaps:LMFA08020049 DDRMSVFOQONMHK-UHFFFAOYSA-N MNXM24081 16E-octadecenoic acid C18H33O2 -1 281.454 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3H,4-17H2,1H3,(H,19,20)/p-1/b3-2+ C\C=C\CCCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030081 DPUHOWDIWWPPIP-NSCUHMNNSA-M MNXM24082 5,7-Dimethoxy-6-C-methylflavone C18H16O4 0 296.3172 InChI=1S/C18H16O4/c1-11-14(20-2)10-16-17(18(11)21-3)13(19)9-15(22-16)12-7-5-4-6-8-12/h4-10H,1-3H3 COc1cc2oc(cc(=O)c2c(OC)c1C)-c1ccccc1 lipidmaps:LMPK12110173 LDGCKWYSZUGWHS-UHFFFAOYSA-N MNXM24083 Galbeta1-4GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C86H155N3O37 0 1823.1488 InChI=1S/C86H155N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(99)89-50(51(98)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-113-82-71(110)68(107)75(56(44-94)120-82)122-85-72(111)79(64(103)53(41-91)116-85)126-81-60(88-49(5)97)77(76(57(45-95)119-81)123-83-69(108)66(105)61(100)47(3)114-83)124-86-73(112)78(63(102)54(42-92)117-86)125-80-59(87-48(4)96)65(104)74(55(43-93)118-80)121-84-70(109)67(106)62(101)52(40-90)115-84/h36,38,47,50-57,59-86,90-95,98,100-112H,6-35,37,39-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,99)/b38-36+/t47?,50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61+,62-,63-,64-,65+,66?,67-,68+,69-,70?,71?,72?,73?,74+,75+,76+,77+,78-,79-,80-,81-,82+,83+,84-,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BD04 OZFGHHYLUZZSHD-DRNQEWJZSA-N MNXM24084 4E,6Z-Hexadecadienal C16H28O 0 236.3929 InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h10-13,16H,2-9,14-15H2,1H3/b11-10-,13-12+ [H]C(=O)CC\C=C\C=C/CCCCCCCCC lipidmaps:LMFA06000202 MOVXSJUPKNHSBK-JPYSRSMKSA-N MNXM24085 5-methyl-heptanoic acid C8H15O2 -1 143.204 InChI=1S/C8H16O2/c1-3-7(2)5-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1 CCC(C)CCCC([O-])=O lipidmaps:LMFA01020148 OJTHHBCWUMTZEY-UHFFFAOYSA-M MNXM24086 3Z-Tetradecen-1-ol C14H28O 0 212.3715 InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h11-12,15H,2-10,13-14H2,1H3/b12-11- CCCCCCCCCC\C=C/CCO lipidmaps:LMFA05000181 DQELOVNSWGCVQZ-QXMHVHEDSA-N MNXM24087 5,7,2',4'-Tetrahydroxy-8,5'-dimethoxyflavone C17H13O8 -1 345.2809 InChI=1S/C17H14O8/c1-23-14-3-7(8(18)4-9(14)19)13-6-11(21)15-10(20)5-12(22)16(24-2)17(15)25-13/h3-6,18-20,22H,1-2H3/p-1 COc1cc(c(O)cc1O)-c1cc(=O)c2c(O)cc([O-])c(OC)c2o1 lipidmaps:LMPK12111421 WBCLFMMAMMAOLY-UHFFFAOYSA-M MNXM24088 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C93H163N4O45 -1 2057.2897 InChI=1S/C93H164N4O45/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(111)97-50(51(108)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-127-87-73(121)71(119)78(58(43-103)134-87)136-90-74(122)82(66(114)54(39-99)130-90)139-85-62(95-48(5)106)69(117)77(57(42-102)132-85)135-89-75(123)83(67(115)55(40-100)129-89)140-86-63(96-49(6)107)81(138-88-72(120)70(118)64(112)46(3)128-88)79(59(44-104)133-86)137-91-76(124)84(68(116)56(41-101)131-91)142-93(92(125)126)37-52(109)61(94-47(4)105)80(141-93)65(113)53(110)38-98/h33,35,46,50-59,61-91,98-104,108-110,112-124H,7-32,34,36-45H2,1-6H3,(H,94,105)(H,95,106)(H,96,107)(H,97,111)(H,125,126)/p-1/b35-33+/t46?,50-,51+,52?,53+,54?,55?,56?,57?,58?,59?,61+,62?,63?,64+,65+,66-,67-,68-,69+,70?,71+,72-,73?,74?,75?,76?,77+,78+,79+,80?,81+,82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EJ02 KGYNBHGNENHESU-HSTBVEJJSA-M MNXM24089 3alpha-Hydroxy-5beta-chola-8,14-dien-24-oic Acid C24H35O3 -1 371.5334 InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h8,15-17,19,25H,4-7,9-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17-,19-,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@]1([H])CC3 lipidmaps:LMST04010299 DENXOSXUENHZPF-DZNCAFJUSA-M MNXM24090 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate C17H26O5 0 310.3853 InChI=1S/C17H26O5/c1-22-17(21)10-6-4-2-3-5-8-13-14(9-7-11-18)16(20)12-15(13)19/h7,9,11,13-14,16,20H,2-6,8,10,12H2,1H3/b9-7+ COC(=O)CCCCCCCC1C(\C=C\C=O)C(O)CC1=O lipidmaps:LMFA01050151 HJQXDNVSMCDIJM-VQHVLOKHSA-N MNXM24092 12,15-octadecadiynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,5,8-17H2,1H3,(H,19,20)/p-1 CCC#CCC#CCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030548 VSLXDLSYRQJCDS-UHFFFAOYSA-M MNXM24093 Kaempferol 3- (2'''-sinapylsophoroside) -7-glucoside C44H49O25 -1 977.8454 InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/p-1/b8-3+/t24-,25?,26?,30+,31+,32+,34?,35?,36-,37?,40?,41?,42+,43-,44-/m0/s1 COc1cc(\C=C\C(=O)OC2[C@H](OC3[C@H](Oc4c(oc5cc(O[C@@H]6O[C@@H](CO)[C@@H](O)C(O)C6O)cc([O-])c5c4=O)-c4ccc(O)cc4)OC(CO)[C@@H](O)[C@@H]3O)OC(CO)[C@@H](O)C2O)cc(OC)c1O lipidmaps:LMPK12111819 YXXQWPJFPHUNRF-KTIKBMQUSA-M MNXM24094 NeuAcalpha2-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C87H153N4O41 -1 1911.1485 InChI=1S/C87H154N4O41/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(105)91-48(49(102)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-119-82-69(113)68(112)74(57(43-98)125-82)127-84-70(114)77(64(108)53(39-94)122-84)129-80-60(89-46(4)100)67(111)73(56(42-97)124-80)126-83-71(115)78(65(109)54(40-95)121-83)130-81-61(90-47(5)101)75(63(107)52(38-93)120-81)128-85-72(116)79(66(110)55(41-96)123-85)132-87(86(117)118)36-50(103)59(88-45(3)99)76(131-87)62(106)51(104)37-92/h32,34,48-57,59-85,92-98,102-104,106-116H,6-31,33,35-44H2,1-5H3,(H,88,99)(H,89,100)(H,90,101)(H,91,105)(H,117,118)/p-1/b34-32+/t48-,49+,50?,51+,52?,53?,54?,55?,56?,57?,59+,60?,61?,62+,63+,64-,65-,66-,67+,68+,69?,70?,71?,72?,73+,74+,75+,76?,77-,78-,79-,80-,81-,82+,83-,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EL02 YSWXIXADFLPFBN-UBCBALGFSA-M MNXM24095 5,7,3',4'-Tetrahydroxy-3-methoxy-6-prenylflavone C21H19O7 -1 383.3719 InChI=1S/C21H20O7/c1-10(2)4-6-12-14(23)9-16-17(18(12)25)19(26)21(27-3)20(28-16)11-5-7-13(22)15(24)8-11/h4-5,7-9,22-25H,6H2,1-3H3/p-1 COc1c(oc2cc([O-])c(CC=C(C)C)c(O)c2c1=O)-c1ccc(O)c(O)c1 lipidmaps:LMPK12112719 XREZFYPTHFWMDM-UHFFFAOYSA-M MNXM24096 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C96H171N5O43 0 2083.3926 InChI=1S/C96H171N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(114)101-54(55(113)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-129-93-79(125)78(124)83(62(47-108)137-93)139-94-80(126)87(74(120)60(45-106)135-94)143-91-68(100-53(6)112)85(72(118)59(44-105)133-91)141-96-82(128)88(75(121)63(138-96)49-130-89-65(97-50(3)109)76(122)69(115)56(41-102)131-89)144-92-67(99-52(5)111)84(71(117)58(43-104)134-92)140-95-81(127)86(73(119)61(46-107)136-95)142-90-66(98-51(4)110)77(123)70(116)57(42-103)132-90/h37,39,54-63,65-96,102-108,113,115-128H,7-36,38,40-49H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,112)(H,101,114)/b39-37+/t54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68?,69+,70-,71+,72+,73-,74-,75-,76+,77+,78+,79?,80?,81?,82?,83+,84+,85+,86-,87-,88-,89+,90+,91-,92-,93+,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BH04 QLNAAOKPZPENRA-IQUGXQROSA-N MNXM24097 Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C104H186N4O47 0 2244.5882 InChI=1S/C104H186N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(120)108-58(59(119)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-138-99-86(135)83(132)92(66(51-115)147-99)151-102-87(136)93(75(124)62(47-111)142-102)153-97-71(107-57(6)118)79(128)90(65(50-114)146-97)150-103-88(137)94(154-98-70(106-56(5)117)78(127)89(64(49-113)145-98)149-101-85(134)81(130)73(122)60(45-109)141-101)76(125)67(148-103)53-139-96-69(105-55(4)116)77(126)91(63(48-112)144-96)152-104-95(82(131)74(123)61(46-110)143-104)155-100-84(133)80(129)72(121)54(3)140-100/h41,43,54,58-67,69-104,109-115,119,121-137H,7-40,42,44-53H2,1-6H3,(H,105,116)(H,106,117)(H,107,118)(H,108,120)/b43-41+/t54?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72+,73-,74-,75-,76-,77+,78+,79+,80?,81-,82-,83+,84-,85?,86?,87?,88?,89+,90+,91+,92+,93-,94-,95?,96+,97-,98-,99+,100+,101-,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CL06 BSSFOODVTSCQBU-PRXWESCVSA-N MNXM24098 Galbeta1-3GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C82H149N3O33 0 1705.0608 InChI=1S/C82H149N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-69(104)67(102)72(57(46-91)113-79)114-81-70(105)75(64(99)55(44-89)111-81)117-78-60(84-49(4)93)74(63(98)54(43-88)109-78)116-82-71(106)76(65(100)56(45-90)112-82)118-77-59(83-48(3)92)73(62(97)53(42-87)108-77)115-80-68(103)66(101)61(96)52(41-86)110-80/h37,39,50-57,59-82,86-91,94,96-106H,5-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62+,63+,64-,65-,66-,67+,68?,69?,70?,71?,72+,73+,74+,75-,76-,77-,78-,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AL05 VGUHWQDGGQCDFH-VASSIMNFSA-N MNXM24099 3,5-Dihydroxy-6,7,8,4'-tetramethoxyflavone C19H18O8 0 374.3414 InChI=1S/C19H18O8/c1-23-10-7-5-9(6-8-10)15-14(22)12(20)11-13(21)17(24-2)19(26-4)18(25-3)16(11)27-15/h5-8,21-22H,1-4H3 COc1ccc(cc1)-c1oc2c(OC)c(OC)c(OC)c(O)c2c(=O)c1O lipidmaps:LMPK12113316 LKUYAIMLLHBGMN-UHFFFAOYSA-N MNXM24100 10-pentadecenal C15H28O 0 224.3822 InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h5-6,15H,2-4,7-14H2,1H3/b6-5+ [H]C(=O)CCCCCCCC\C=C\CCCC lipidmaps:LMFA06000084 CQHGVQUJJPIQQW-AATRIKPKSA-N MNXM24101 KDNalpha2-3Galbeta1-3GalNAcbeta1-4(KDNalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C80H140N2O39 -2 1753.9587 InChI=1S/C80H142N2O39/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-54(95)82-44(45(90)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)42-110-74-63(103)62(102)66(52(40-87)113-74)115-76-65(105)72(121-80(78(108)109)35-47(92)57(97)70(119-80)59(99)49(94)37-84)67(53(41-88)114-76)116-73-55(81-43(3)89)68(60(100)50(38-85)111-73)117-75-64(104)71(61(101)51(39-86)112-75)120-79(77(106)107)34-46(91)56(96)69(118-79)58(98)48(93)36-83/h30,32,44-53,55-76,83-88,90-94,96-105H,4-29,31,33-42H2,1-3H3,(H,81,89)(H,82,95)(H,106,107)(H,108,109)/p-2/b32-30+/t44-,45+,46?,47?,48+,49+,50?,51?,52?,53?,55?,56+,57+,58+,59+,60-,61-,62+,63?,64?,65?,66+,67-,68+,69?,70?,71-,72+,73-,74+,75-,76-,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DE02 HYKCGIYEYKWFIF-BPIJEIBOSA-L MNXM24102 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C106H178N6O55 -4 2416.5569 InChI=1S/C106H182N6O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-70(133)112-56(57(126)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)50-152-96-83(141)82(140)86(68(48-119)155-96)157-98-85(143)94(167-106(102(150)151)41-61(130)74(110-54(6)124)92(165-106)81(139)67(47-118)161-104(100(146)147)39-59(128)72(108-52(4)122)90(163-104)77(135)63(132)43-114)87(69(49-120)156-98)158-95-75(111-55(7)125)88(78(136)64(44-115)153-95)159-97-84(142)93(79(137)65(45-116)154-97)166-105(101(148)149)40-60(129)73(109-53(5)123)91(164-105)80(138)66(46-117)160-103(99(144)145)38-58(127)71(107-51(3)121)89(162-103)76(134)62(131)42-113/h34,36,56-69,71-98,113-120,126-132,134-143H,8-33,35,37-50H2,1-7H3,(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,133)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/p-4/b36-34+/t56-,57+,58?,59?,60?,61?,62+,63+,64?,65?,66+,67+,68?,69?,71+,72+,73+,74+,75?,76+,77+,78-,79-,80+,81+,82+,83?,84?,85?,86+,87-,88+,89?,90?,91?,92?,93-,94+,95-,96+,97-,98-,103+,104+,105-,106-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AV02 LRUVGSYWSFDCIT-IGDIUXIDSA-J MNXM24103 methyl 12,15-epdioxy-16-hydroperoxy-9,13-octadecadienoate C19H32O6 0 356.4538 InChI=1S/C19H32O6/c1-3-17(23-21)18-15-14-16(24-25-18)12-10-8-6-4-5-7-9-11-13-19(20)22-2/h8,10,14-18,21H,3-7,9,11-13H2,1-2H3/b10-8+ CCC(OO)C1OOC(C\C=C\CCCCCCCC(=O)OC)C=C1 lipidmaps:LMFA01040056 NEFBFYIAKJRRAE-CSKARUKUSA-N MNXM24104 GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C84H153N3O32 0 1717.1145 InChI=1S/C84H153N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(96)87-53(54(95)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-108-81-71(105)69(103)74(58(47-91)114-81)115-83-72(106)78(66(100)56(45-89)111-83)119-80-62(86-52(5)94)76(117-82-70(104)68(102)63(97)50(3)109-82)75(59(48-92)113-80)116-84-73(107)77(65(99)57(46-90)112-84)118-79-61(85-51(4)93)67(101)64(98)55(44-88)110-79/h40,42,50,53-59,61-84,88-92,95,97-107H,6-39,41,43-49H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b42-40+/t50?,53-,54+,55?,56?,57?,58?,59?,61?,62?,63+,64+,65-,66-,67+,68?,69+,70-,71?,72?,73?,74+,75+,76+,77-,78-,79-,80-,81+,82+,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CG06 LZBGLYFCIUTFOT-KBSJZBAKSA-N MNXM24105 1-(O-alpha-D-glucopyranosyl)-3-keto-(1,27R)-octacosanediol C34H66O8 0 602.883 InChI=1S/C34H66O8/c1-28(36)23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-29(37)25-26-41-34-33(40)32(39)31(38)30(27-35)42-34/h28,30-36,38-40H,2-27H2,1H3/t28-,30?,31-,32?,33+,34+/m1/s1 C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O lipidmaps:LMFA13010019 HOQFSYQZOYFFAM-RFNAYFTJSA-N MNXM24106 GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C62H116N2O18 0 1177.587 InChI=1S/C62H116N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-50(70)64-45(46(69)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-77-61-56(75)54(73)59(48(41-66)79-61)82-62-57(76)55(74)58(49(42-67)80-62)81-60-51(63-44(3)68)53(72)52(71)47(40-65)78-60/h36,38,45-49,51-62,65-67,69,71-76H,4-35,37,39-43H2,1-3H3,(H,63,68)(H,64,70)/b38-36+/t45-,46+,47?,48?,49?,51?,52-,53+,54+,55+,56?,57?,58-,59+,60-,61+,62-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AA05 XHRLJIMJGVPKKZ-QWBCSVEESA-N MNXM24107 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C88H159N3O37 0 1851.202 InChI=1S/C88H159N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)71(110)77(59(47-97)122-84)123-86-74(113)80(67(106)56(44-94)118-86)127-83-62(90-51(5)99)78(65(104)55(43-93)117-83)125-87-75(114)79(66(105)57(45-95)119-87)126-82-61(89-50(4)98)68(107)76(58(46-96)121-82)124-88-81(70(109)64(103)54(42-92)120-88)128-85-72(111)69(108)63(102)49(3)116-85/h38,40,49,52-59,61-88,92-97,100,102-114H,6-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b40-38+/t49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65+,66-,67-,68+,69?,70-,71+,72-,73?,74?,75?,76+,77+,78+,79-,80-,81?,82-,83-,84+,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AV05 LLSLTPORMJHIFE-HFLHIAMSSA-N MNXM24108 3alpha,11alpha-Dihydroxy-12-oxo-5beta-cholan-24-oic Acid C24H37O5 -1 405.5481 InChI=1S/C24H38O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20-21,25,28H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17-,18+,20-,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])[C@H](O)C(=O)[C@]12C lipidmaps:LMST04010337 SEHGSGHDGHQINJ-GXZVESBLSA-M MNXM24109 3',4'-Methylenedioxyfurano[2'',3'':6,7]aurone C18H10O5 0 306.269 InChI=1S/C18H10O5/c19-17-12-2-4-13-11(5-6-20-13)18(12)23-16(17)8-10-1-3-14-15(7-10)22-9-21-14/h1-8H,9H2 O=C1C(Oc2c1ccc1occc21)=Cc1ccc2OCOc2c1 lipidmaps:LMPK12130007 UTMHQTAESOETQZ-UHFFFAOYSA-N MNXM24110 5alpha,6beta-dihydroxy-24-methylenecholestan-3-one C28H46O3 0 430.663 InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h17,19,21-25,30-31H,3,7-16H2,1-2,4-6H3/t19-,21+,22-,23+,24+,25-,26-,27-,28+/m1/s1 [H][C@@](C)(CCC(=C)C(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@@]4(O)CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01031062 WRDZSRNTPLFBER-HNYNIOICSA-N MNXM24111 GalNAcbeta1-4Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C87H153N4O36 -1 1831.1515 InChI=1S/C87H154N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(104)91-53(54(101)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-116-83-72(111)70(109)76(59(46-95)119-83)123-85-74(113)80(127-87(86(114)115)42-55(102)63(88-50(3)98)79(126-87)66(105)56(103)43-92)77(61(48-97)121-85)124-82-65(90-52(5)100)78(68(107)58(45-94)118-82)125-84-73(112)71(110)75(60(47-96)120-84)122-81-64(89-51(4)99)69(108)67(106)57(44-93)117-81/h20-21,38,40,53-61,63-85,92-97,101-103,105-113H,6-19,22-37,39,41-49H2,1-5H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,114,115)/p-1/b21-20-,40-38+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65?,66+,67-,68-,69+,70+,71+,72?,73?,74?,75-,76+,77-,78+,79?,80+,81-,82-,83+,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BC07 SPIJQBVYHGUTFJ-PVUBTPARSA-M MNXM24112 3-Oxo-5alpha-cholan-24-oic Acid C24H37O3 -1 373.5493 InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16+,18+,19-,20+,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010128 KIQFUORWRVZTHT-LZQMWTLUSA-M MNXM24113 19Z-octacosenoic acid C28H53O2 -1 421.7198 InChI=1S/C28H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h9-10H,2-8,11-27H2,1H3,(H,29,30)/p-1/b10-9- CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030096 LRIRPGLVJGPHCK-KTKRTIGZSA-M MNXM24114 5,6,15-trihydroxy-7,9,13-Eicosatrien-11-ynoic acid C20H29O5 -1 349.4418 InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h5,7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/p-1/b7-5+,13-9+,14-10+ CCCCCC(O)\C=C\C#C\C=C\C=C\C(O)C(O)CCCC([O-])=O lipidmaps:LMFA01030748 FGNHRTMSQFGXDG-AWDXSQJBSA-M MNXM24115 2,4,6,8-tetramethyl-tetratriacontanoic acid C38H75O2 -1 564.0014 InChI=1S/C38H76O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34(2)31-35(3)32-36(4)33-37(5)38(39)40/h34-37H,6-33H2,1-5H3,(H,39,40)/p-1 CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)C([O-])=O lipidmaps:LMFA01020273 CROAPHWLZZGVPY-UHFFFAOYSA-M MNXM24116 3alpha,6alpha,7beta,12alpha-Tetrahydroxy-5beta-cholan-24-oic Acid C24H39O6 -1 423.5634 InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/p-1/t12-,13-,14-,15+,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010119 COCMFMBNEAMQMA-FOKRCTQASA-M MNXM24117 2E,7-Octadienoic acid C8H11O2 -1 139.1723 InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2,6-7H,1,3-5H2,(H,9,10)/p-1/b7-6+ [O-]C(=O)\C=C\CCCC=C lipidmaps:LMFA01030795 NZEBVMIRSIBPJJ-VOTSOKGWSA-M MNXM24118 GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C89H157N4O36 -1 1859.2046 InChI=1S/C89H158N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(106)93-55(56(103)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-118-85-74(113)73(112)77(62(49-98)122-85)124-87-76(115)82(129-89(88(116)117)44-57(104)65(90-52(3)100)80(128-89)68(107)58(105)45-94)78(63(50-99)123-87)125-84-67(92-54(5)102)79(70(109)60(47-96)120-84)126-86-75(114)81(71(110)61(48-97)121-86)127-83-66(91-53(4)101)72(111)69(108)59(46-95)119-83/h20-21,40,42,55-63,65-87,94-99,103-105,107-115H,6-19,22-39,41,43-51H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,116,117)/p-1/b21-20-,42-40+/t55-,56+,57?,58+,59?,60?,61?,62?,63?,65+,66?,67?,68+,69+,70-,71-,72+,73+,74?,75?,76?,77+,78-,79+,80?,81-,82+,83-,84-,85+,86-,87-,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BS08 GMDFVOPYLHFNTP-PKGJGUPRSA-M MNXM24119 GalNAcbeta1-4(Galbeta1-4GlcNAcbeta1-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C72H131N3O28 0 1486.8138 InChI=1S/C72H131N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(84)75-45(46(83)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-94-70-62(92)60(90)65(50(40-79)98-70)101-72-63(93)67(66(51(41-80)99-72)102-68-53(73-43(3)81)57(87)55(85)47(37-76)95-68)103-69-54(74-44(4)82)58(88)64(49(39-78)97-69)100-71-61(91)59(89)56(86)48(38-77)96-71/h33,35,45-51,53-72,76-80,83,85-93H,5-32,34,36-42H2,1-4H3,(H,73,81)(H,74,82)(H,75,84)/b35-33+/t45-,46+,47?,48?,49?,50?,51?,53?,54?,55-,56-,57+,58+,59-,60+,61?,62?,63?,64+,65+,66-,67+,68-,69-,70+,71-,72-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AO03 MAPNXGKUBCYFOQ-DOQWFBSCSA-N MNXM24120 NeuGcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C90H156N4O40 -2 1934.2055 InChI=1S/C90H158N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-63(109)93-53(54(104)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)50-123-84-73(116)72(115)76(61(47-99)126-84)128-86-75(118)82(134-90(88(121)122)41-55(105)65(91-51(3)102)79(131-90)68(111)57(107)43-95)77(62(48-100)127-86)129-83-67(92-52(4)103)78(70(113)59(45-97)124-83)130-85-74(117)81(71(114)60(46-98)125-85)133-89(87(119)120)42-56(106)66(94-64(110)49-101)80(132-89)69(112)58(108)44-96/h19-20,37,39,53-62,65-86,95-101,104-108,111-118H,5-18,21-36,38,40-50H2,1-4H3,(H,91,102)(H,92,103)(H,93,109)(H,94,110)(H,119,120)(H,121,122)/p-2/b20-19-,39-37+/t53-,54+,55?,56?,57+,58+,59?,60?,61?,62?,65+,66+,67?,68+,69+,70-,71-,72+,73?,74?,75?,76+,77-,78+,79?,80?,81-,82+,83-,84+,85-,86-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CV07 MIBIGPCLVVPRSC-ZUXCLDHMSA-L MNXM24121 Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C96H173N3O41 0 2025.3963 InChI=1S/C96H173N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-64(109)99-56(57(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-125-91-79(122)76(119)82(62(49-104)133-91)134-94-80(123)86(71(114)60(47-102)129-94)138-89-65(97-54(5)106)84(70(113)59(46-101)128-89)136-95-81(124)87(72(115)61(48-103)130-95)139-90-66(98-55(6)107)85(137-92-77(120)73(116)67(110)52(3)126-92)83(63(50-105)132-90)135-96-88(75(118)69(112)58(45-100)131-96)140-93-78(121)74(117)68(111)53(4)127-93/h41,43,52-53,56-63,65-96,100-105,108,110-124H,7-40,42,44-51H2,1-6H3,(H,97,106)(H,98,107)(H,99,109)/b43-41+/t52?,53?,56-,57+,58?,59?,60?,61?,62?,63?,65?,66?,67+,68+,69-,70+,71-,72-,73?,74?,75-,76+,77-,78-,79?,80?,81?,82+,83+,84+,85+,86-,87-,88?,89-,90-,91+,92+,93+,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AW06 MEUHQPCKMINPHA-ODZLAWBJSA-N MNXM24122 14alpha-methyl-5alpha-cholest-9(11)-en-3beta-ol C28H48O 0 400.6801 InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h14,19-23,25,29H,7-13,15-18H2,1-6H3/t20-,21+,22+,23-,25?,26+,27-,28+/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2(C)C3CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C lipidmaps:LMST01010330 ZQWIMCCBIVTVLN-UKGPDSGGSA-N MNXM24123 5,8,2'-Trihydroxy-6,7-dimethoxyflavone C17H14O7 0 330.2889 InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3 COc1c(O)c2oc(cc(=O)c2c(O)c1OC)-c1ccccc1O lipidmaps:LMPK12111424 BYGRZBWUKYXRHL-UHFFFAOYSA-N MNXM24124 2Z-Hexenoic acid C6H9O2 -1 113.135 InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/p-1/b5-4- CCC\C=C/C([O-])=O lipidmaps:LMFA01030791 NIONDZDPPYHYKY-PLNGDYQASA-M MNXM24125 10Z-Hexadecenal C16H30O 0 238.4088 InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h6-7,16H,2-5,8-15H2,1H3/b7-6- [H]C(=O)CCCCCCCC\C=C/CCCCC lipidmaps:LMFA06000210 NBLCOWKIHZCSCF-SREVYHEPSA-N MNXM24126 Fucalpha1-2Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C78H142N2O32 0 1619.9563 InChI=1S/C78H142N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(88)80-47(48(87)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-101-74-65(98)62(95)68(52(42-84)106-74)108-76-66(99)63(96)69(53(43-85)107-76)109-77-67(100)71(59(92)51(41-83)104-77)111-73-55(79-46(4)86)70(58(91)50(40-82)103-73)110-78-72(61(94)57(90)49(39-81)105-78)112-75-64(97)60(93)56(89)45(3)102-75/h35,37,45,47-53,55-78,81-85,87,89-100H,5-34,36,38-44H2,1-4H3,(H,79,86)(H,80,88)/b37-35+/t45?,47-,48+,49?,50?,51?,52?,53?,55?,56+,57-,58-,59-,60?,61-,62+,63+,64-,65?,66?,67?,68+,69-,70+,71-,72?,73-,74+,75+,76-,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AI04 LNEHWKQAOIQXII-FHWIQIBDSA-N MNXM24127 Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C81H146N3O32 -1 1674.0274 InChI=1S/C81H147N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-59(95)83-51(52(92)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)49-107-77-69(103)67(101)71(57(46-88)110-77)112-79-70(104)75(116-81(80(105)106)42-53(93)61(84-60(96)48-90)74(115-81)63(97)54(94)43-85)72(58(47-89)111-79)113-76-62(82-50(3)91)73(65(99)56(45-87)108-76)114-78-68(102)66(100)64(98)55(44-86)109-78/h38,40,51-58,61-79,85-90,92-94,97-104H,4-37,39,41-49H2,1-3H3,(H,82,91)(H,83,95)(H,84,96)(H,105,106)/p-1/b40-38+/t51-,52+,53?,54+,55?,56?,57?,58?,61+,62?,63+,64-,65-,66-,67+,68?,69?,70?,71+,72-,73+,74?,75+,76-,77+,78-,79-,81-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CJ06 LLFAXEGRLRPUIV-NWPZZWMZSA-M MNXM24128 (1R,2R)-3-oxo-2-pentyl-cyclopentaneoctanoic acid C18H31O3 -1 295.4375 InChI=1S/C18H32O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h15-16H,2-14H2,1H3,(H,20,21)/p-1/t15-,16-/m1/s1 CCCCC[C@@H]1[C@H](CCCCCCCC([O-])=O)CCC1=O lipidmaps:LMFA02010012 ITXGIRZCCUTEJX-HZPDHXFCSA-M MNXM24130 13-octadecynoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-4,7-17H2,1H3,(H,19,20)/p-1 CCCCC#CCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030571 MGIJBVDAWHPXLV-UHFFFAOYSA-M MNXM24131 7Z,9-Decadien-1-ol C10H18O 0 154.2493 InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h2-4,11H,1,5-10H2/b4-3- OCCCCCC\C=C/C=C lipidmaps:LMFA05000141 WIIGCNVKVVQGOY-ARJAWSKDSA-N MNXM24132 4-decynoic acid C10H15O2 -1 167.2254 InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-5,8-9H2,1H3,(H,11,12)/p-1 CCCCCC#CCCC([O-])=O lipidmaps:LMFA01030458 CUNRFIVIXJBVSE-UHFFFAOYSA-M MNXM24133 2',4',6'-Trihydroxy-3'-prenyldihydrochalcone C20H22O4 0 326.3863 InChI=1S/C20H22O4/c1-13(2)8-10-15-17(22)12-18(23)19(20(15)24)16(21)11-9-14-6-4-3-5-7-14/h3-8,12,22-24H,9-11H2,1-2H3 CC(C)=CCc1c(O)cc(O)c(C(=O)CCc2ccccc2)c1O lipidmaps:LMPK12120482 PFRVXBMLBGFRRU-UHFFFAOYSA-N MNXM24134 Manalpha1-3Manbeta1-4Glcbeta-Cer(d18:1/20:0) C56H105NO18 0 1080.4288 InChI=1S/C56H105NO18/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(62)57-39(40(61)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)38-70-54-50(68)48(66)52(43(37-60)73-54)74-56-51(69)53(46(64)42(36-59)72-56)75-55-49(67)47(65)45(63)41(35-58)71-55/h31,33,39-43,45-56,58-61,63-69H,3-30,32,34-38H2,1-2H3,(H,57,62)/b33-31+/t39-,40+,41?,42?,43?,45+,46+,47-,48+,49?,50?,51?,52+,53-,54+,55+,56-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0507AA03 BHUWZGFARMOALN-LTGLNACVSA-N MNXM24135 GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C58H108N2O18 0 1121.4807 InChI=1S/C58H108N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-46(66)60-41(42(65)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)39-73-57-52(71)51(70)54(45(38-63)76-57)77-58-53(72)55(49(68)44(37-62)75-58)78-56-47(59-40(3)64)50(69)48(67)43(36-61)74-56/h32,34,41-45,47-58,61-63,65,67-72H,4-31,33,35-39H2,1-3H3,(H,59,64)(H,60,66)/b34-32+/t41-,42+,43?,44?,45?,47?,48+,49-,50+,51+,52?,53?,54+,55-,56-,57+,58-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AA03 IILQRCBVWXYFPW-YLMLHHRSSA-N MNXM24136 2',4'-Dihydroxy-6'-methoxy-3'-(2-hydroxybenzyl)-5'-(3 x 2-hydroxybenzyl)dihydrochalcone C44H39O8 -1 695.7762 InChI=1S/C44H40O8/c1-52-44-35(26-33-24-29(17-19-39(33)48)23-32-22-28(16-18-38(32)47)21-30-11-5-7-13-36(30)45)42(50)34(25-31-12-6-8-14-37(31)46)43(51)41(44)40(49)20-15-27-9-3-2-4-10-27/h2-14,16-19,22,24,45-48,50-51H,15,20-21,23,25-26H2,1H3/p-1 COc1c(Cc2cc(Cc3cc(Cc4ccccc4O)ccc3O)ccc2O)c([O-])c(Cc2ccccc2O)c(O)c1C(=O)CCc1ccccc1 lipidmaps:LMPK12120481 VVIWIPRBKCSSRF-UHFFFAOYSA-M MNXM24138 5,7-Dihydroxy-3-methoxy-8-methylflavone C17H13O5 -1 297.2827 InChI=1S/C17H14O5/c1-9-11(18)8-12(19)13-14(20)17(21-2)16(22-15(9)13)10-6-4-3-5-7-10/h3-8,18-19H,1-2H3/p-1 COc1c(oc2c(C)c([O-])cc(O)c2c1=O)-c1ccccc1 lipidmaps:LMPK12111643 YOLLWVZOKWMPBR-UHFFFAOYSA-M MNXM24139 Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C92H162N4O39 -2 1948.2752 InChI=1S/C92H164N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(110)96-56(57(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-124-86-77(118)75(116)79(64(50-101)127-86)129-88-78(119)84(80(65(51-102)128-88)130-85-69(95-55(5)105)81(72(113)62(48-99)125-85)131-87-76(117)74(115)71(112)61(47-98)126-87)135-92(90(122)123)45-59(108)68(94-54(4)104)83(134-92)73(114)63(49-100)132-91(89(120)121)44-58(107)67(93-53(3)103)82(133-91)70(111)60(109)46-97/h40,42,56-65,67-88,97-102,106-109,111-119H,6-39,41,43-52H2,1-5H3,(H,93,103)(H,94,104)(H,95,105)(H,96,110)(H,120,121)(H,122,123)/p-2/b42-40+/t56-,57+,58?,59?,60+,61?,62?,63+,64?,65?,67+,68+,69?,70+,71-,72-,73+,74-,75+,76?,77?,78?,79+,80-,81+,82?,83?,84+,85-,86+,87-,88-,91+,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AQ06 CYNOJTSASXWLTK-VUIHWHIQSA-L MNXM24140 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C129H225N6O65 -1 2900.1685 InChI=1S/C129H226N6O65/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-80(155)135-66(67(152)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)59-177-121-99(169)97(167)108(78(57-145)188-121)192-125-101(171)113(89(159)71(50-138)181-125)196-118-83(132-63(6)149)93(163)105(75(54-142)185-118)189-123-100(170)112(88(158)70(49-137)179-123)195-117-82(131-62(5)148)94(164)106(76(55-143)184-117)190-124-102(172)115(91(161)72(51-139)180-124)198-120-85(134-65(8)151)111(194-122-98(168)96(166)86(156)60(3)178-122)109(79(58-146)187-120)193-126-103(173)114(90(160)73(52-140)182-126)197-119-84(133-64(7)150)95(165)107(77(56-144)186-119)191-127-104(174)116(92(162)74(53-141)183-127)200-129(128(175)176)47-68(153)81(130-61(4)147)110(199-129)87(157)69(154)48-136/h43,45,60,66-79,81-127,136-146,152-154,156-174H,9-42,44,46-59H2,1-8H3,(H,130,147)(H,131,148)(H,132,149)(H,133,150)(H,134,151)(H,135,155)(H,175,176)/p-1/b45-43+/t60?,66-,67+,68?,69+,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,81+,82?,83?,84?,85?,86+,87+,88-,89-,90-,91-,92-,93+,94+,95+,96?,97+,98-,99?,100?,101?,102?,103?,104?,105+,106+,107+,108+,109+,110?,111+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123-,124-,125-,126-,127-,129-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@@H](O[C@@H]%10OC(CO)[C@H](O)[C@H](O[C@@]%11(CC(O)[C@@H](NC(C)=O)C(O%11)[C@H](O)[C@H](O)CO)C([O-])=O)C%10O)[C@H](O)C9NC(C)=O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FL06 IJTMOOAWBAUPCN-OAVPBSETSA-M MNXM24141 6-ethyl-tetradecanoic acid C16H31O2 -1 255.4167 InChI=1S/C16H32O2/c1-3-5-6-7-8-9-12-15(4-2)13-10-11-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)/p-1 CCCCCCCCC(CC)CCCCC([O-])=O lipidmaps:LMFA01020169 WIPVQZGTFMRAOK-UHFFFAOYSA-M MNXM24142 Peonidin 3-gentiobioside C28H32O16 0 624.5441 InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)31)26-17(7-12-14(32)5-11(30)6-15(12)41-26)42-28-25(38)23(36)21(34)19(44-28)9-40-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-29,33-38H,8-9H2,1H3,(H2-,30,31,32)/t18?,19?,20-,21-,22?,23?,24?,25?,27-,28-/m1/s1 COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1OC(CO[C@@H]2OC(CO)[C@@H](O)C(O)C2O)[C@@H](O)C(O)C1O lipidmaps:LMPK12010236 DKVCDKCLHKKBNC-OTRKKDMXSA-N MNXM24143 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C81H144N3O31 -1 1656.0121 InChI=1S/C81H145N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-68(101)67(100)72(59(48-89)110-77)112-78-69(102)74(64(97)56(45-86)107-78)113-76-62(83-51(4)91)66(99)71(58(47-88)109-76)111-79-70(103)75(65(98)57(46-87)108-79)115-81(80(104)105)43-54(93)61(82-50(3)90)73(114-81)63(96)55(94)44-85/h19-20,39,41,52-59,61-79,85-89,92-94,96-103H,5-18,21-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(H,104,105)/p-1/b20-19-,41-39+/t52-,53+,54?,55+,56?,57?,58?,59?,61+,62?,63+,64-,65-,66+,67+,68?,69?,70?,71+,72+,73?,74-,75-,76-,77+,78-,79-,81-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EF08 RMWZTVDDZFMKFZ-PMGBDGICSA-M MNXM24144 4-dodecynoic acid C12H19O2 -1 195.2786 InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-7,10-11H2,1H3,(H,13,14)/p-1 CCCCCCCC#CCCC([O-])=O lipidmaps:LMFA01030467 BVRNSWNGCXNAJN-UHFFFAOYSA-M MNXM24145 GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C82H147N3O32 0 1687.0455 InChI=1S/C82H147N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(94)85-51(52(93)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-106-79-69(103)67(101)72(56(45-89)112-79)113-81-70(104)76(64(98)54(43-87)109-81)117-78-60(84-50(5)92)74(115-80-68(102)66(100)61(95)48(3)107-80)73(57(46-90)111-78)114-82-71(105)75(63(97)55(44-88)110-82)116-77-59(83-49(4)91)65(99)62(96)53(42-86)108-77/h20-21,38,40,48,51-57,59-82,86-90,93,95-105H,6-19,22-37,39,41-47H2,1-5H3,(H,83,91)(H,84,92)(H,85,94)/b21-20-,40-38+/t48?,51-,52+,53?,54?,55?,56?,57?,59?,60?,61+,62+,63-,64-,65+,66?,67+,68-,69?,70?,71?,72+,73+,74+,75-,76-,77-,78-,79+,80+,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CG07 WRXXIDAYUHRZND-RHTZLXOQSA-N MNXM24146 Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside)-5-glucoside C52H54O27 0 1110.969 InChI=1S/C52H54O27/c1-70-33-13-22(3-8-28(33)57)5-11-39(61)71-19-36-41(63)44(66)47(69)51(77-36)79-49-45(67)42(64)37(20-72-38(60)10-4-21-2-7-26(55)29(58)12-21)78-52(49)75-34-17-25-31(73-48(34)23-6-9-27(56)30(59)14-23)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50/h2-17,35-37,40-47,49-53,62-69H,18-20H2,1H3,(H5-,54,55,56,57,58,59,60,61)/t35?,36?,37?,40-,41-,42-,43+,44?,45?,46?,47-,49?,50-,51+,52-/m1/s1 COc1cc(\C=C\C(=O)OCC2O[C@@H](OC3[C@H](Oc4cc5c(O[C@@H]6OC(CO)[C@@H](O)[C@H](O)C6O)cc([O-])cc5[o+]c4-c4ccc(O)c(O)c4)OC(COC(=O)\C=C\c4ccc(O)c(O)c4)[C@@H](O)C3O)[C@H](O)C(O)[C@@H]2O)ccc1O lipidmaps:LMPK12010183 CSWCMIODPBATKN-ODJSQTCZSA-N MNXM24147 3beta,6beta-dihydroxy-5beta-cholan-24-oic acid C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O chebi:72724 DGABKXLVXPYZII-UNSLZIRMSA-M MNXM24148 beta-Hydroxy-2',6'-dimethoxy-3',4'-methylenedioxydihydrochalcone C18H18O6 0 330.3319 InChI=1S/C18H18O6/c1-21-14-9-15-17(24-10-23-15)18(22-2)16(14)13(20)8-12(19)11-6-4-3-5-7-11/h3-7,9,12,19H,8,10H2,1-2H3 COc1cc2OCOc2c(OC)c1C(=O)CC(O)c1ccccc1 lipidmaps:LMPK12120589 OZQWBGZVPYGMPN-UHFFFAOYSA-N MNXM24149 5,7,2',6'-Tetrahydroxyflavone 2'-O-glucoside C21H19O11 -1 447.3695 InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)31-12-3-1-2-9(24)17(12)14-6-11(26)16-10(25)4-8(23)5-13(16)30-14/h1-6,15,18-25,27-29H,7H2/p-1/t15?,18-,19+,20?,21-/m1/s1 OCC1O[C@@H](Oc2cccc(O)c2-c2cc(=O)c3c(O)cc([O-])cc3o2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12110122 YLCGMXKVTQXMCZ-VVWFOWEGSA-M MNXM24150 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C82H146N4O38 0 1796.0406 InChI=1S/C82H146N4O38/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(96)45(86-54(97)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-111-79-68(108)66(106)72(52(39-92)118-79)121-82-70(110)75(62(102)53(119-82)41-112-76-56(84-43(4)94)64(104)71(51(38-91)117-76)120-80-67(107)65(105)59(99)48(35-88)115-80)124-81-69(109)74(61(101)50(37-90)116-81)123-78-57(85-44(5)95)73(60(100)49(36-89)114-78)122-77-55(83-42(3)93)63(103)58(98)47(34-87)113-77/h30,32,45-53,55-82,87-92,96,98-110H,6-29,31,33-41H2,1-5H3,(H,83,93)(H,84,94)(H,85,95)(H,86,97)/b32-30+/t45-,46+,47?,48?,49?,50?,51?,52?,53?,55?,56?,57?,58-,59-,60-,61-,62-,63+,64+,65-,66+,67?,68?,69?,70?,71+,72+,73+,74-,75-,76+,77+,78-,79+,80-,81+,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AI01 RKBYDGMFVVJATH-IUWBTKNSSA-N MNXM24151 7Z-octadecenoic acid C18H33O2 -1 281.454 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,2-10,13-17H2,1H3,(H,19,20)/p-1/b12-11- CCCCCCCCCC\C=C/CCCCCC([O-])=O lipidmaps:LMFA01030068 RVUCYJXFCAVHNC-QXMHVHEDSA-M MNXM24152 12-hydroxy-8E,10E-heptadecadienoic acid C17H29O3 -1 281.4109 InChI=1S/C17H30O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h6,8,11,14,16,18H,2-5,7,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b8-6+,14-11+ CCCCCC(O)\C=C\C=C\CCCCCCC([O-])=O lipidmaps:LMFA01050194 INVCGLRLLKLTGP-SIGMCMEVSA-M MNXM24153 Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C80H145N3O33 0 1677.0076 InChI=1S/C80H145N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(92)83-48(49(91)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-105-77-69(103)66(100)73(54(43-88)111-77)115-80-70(104)74(116-76-58(82-47(4)90)63(97)72(53(42-87)110-76)114-79-68(102)65(99)60(94)51(40-85)108-79)61(95)55(112-80)45-106-75-57(81-46(3)89)62(96)71(52(41-86)109-75)113-78-67(101)64(98)59(93)50(39-84)107-78/h35,37,48-55,57-80,84-88,91,93-104H,5-34,36,38-45H2,1-4H3,(H,81,89)(H,82,90)(H,83,92)/b37-35+/t48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59-,60-,61-,62+,63+,64-,65-,66+,67?,68?,69?,70?,71+,72+,73+,74-,75+,76-,77+,78-,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EJ04 CYKAXKARCJGKDJ-XYDZAURDSA-N MNXM24154 5alpha,9alpha-epidioxy-cholest-7-en-3beta,6beta-diol C27H44O4 0 432.6359 InChI=1S/C27H44O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27-16-19(28)11-12-25(27,5)26(22,30-31-27)14-13-24(20,21)4/h15,17-21,23,28-29H,6-14,16H2,1-5H3/t18-,19+,20-,21+,23-,24-,25-,26-,27+/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C[C@@H](O)[C@@]45C[C@@H](O)CC[C@]4(C)[C@]3(CC[C@]12C)OO5 lipidmaps:LMST01010251 SUKPXTNRRMFHTM-OENDBEBLSA-N MNXM24155 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C97H170N5O41 -1 2062.3971 InChI=1S/C97H171N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(117)102-58(59(114)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-130-93-80(125)79(124)84(65(50-107)134-93)138-94-81(126)88(85(66(51-108)135-94)139-90-70(99-55(4)111)76(121)74(119)62(47-104)131-90)141-92-72(101-57(6)113)78(123)83(64(49-106)133-92)137-95-82(127)89(86(67(52-109)136-95)140-91-71(100-56(5)112)77(122)75(120)63(48-105)132-91)143-97(96(128)129)45-60(115)69(98-54(3)110)87(142-97)73(118)61(116)46-103/h21-22,41,43,58-67,69-95,103-109,114-116,118-127H,7-20,23-40,42,44-53H2,1-6H3,(H,98,110)(H,99,111)(H,100,112)(H,101,113)(H,102,117)(H,128,129)/p-1/b22-21-,43-41+/t58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,69+,70?,71?,72?,73+,74-,75-,76+,77+,78+,79+,80?,81?,82?,83+,84+,85-,86-,87?,88+,89+,90-,91-,92-,93+,94-,95-,97-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CX08 VDTDIGNZXCVDPA-ULRZOPMCSA-M MNXM24156 3beta-Hydroxy-5beta-chol-1-en-24-oic Acid C24H37O3 -1 373.5493 InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h10,12,15-21,25H,4-9,11,13-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@H](O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010286 IPZKQJXECSAXDE-WFVDQZAMSA-M MNXM24157 12-tridecenoic acid C13H23O2 -1 211.3211 InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2H,1,3-12H2,(H,14,15)/p-1 [O-]C(=O)CCCCCCCCCCC=C lipidmaps:LMFA01030046 PARCICAYFORNPH-UHFFFAOYSA-M MNXM24158 (+/-)N-(2-fluro-ethyl)-2,17-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine C26H44FNO 0 405.6321 InChI=1S/C26H44FNO/c1-4-5-16-19-24(2)20-17-14-12-10-8-6-7-9-11-13-15-18-21-25(3)26(29)28-23-22-27/h7-10,13-15,17,24-25H,4-6,11-12,16,18-23H2,1-3H3,(H,28,29)/b9-7-,10-8-,15-13-,17-14- CCCCCC(C)C\C=C/C\C=C/C\C=C/C\C=C/CCC(C)C(=O)NCCF lipidmaps:LMFA08020070 MHVQQJCJBNFDST-VXXJIHKHSA-N MNXM24159 3-oxo-tridecanoic acid C13H23O3 -1 227.3205 InChI=1S/C13H24O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h2-11H2,1H3,(H,15,16)/p-1 CCCCCCCCCCC(=O)CC([O-])=O lipidmaps:LMFA01060097 ZOPNZCDKYMGXKU-UHFFFAOYSA-M MNXM24160 3,6-dioxo-decanoic acid C10H15O4 -1 199.2242 InChI=1S/C10H16O4/c1-2-3-4-8(11)5-6-9(12)7-10(13)14/h2-7H2,1H3,(H,13,14)/p-1 CCCCC(=O)CCC(=O)CC([O-])=O lipidmaps:LMFA01060079 AEVOBXGBFZDZTC-UHFFFAOYSA-M MNXM24161 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C121H210N5O60 -1 2694.9601 InChI=1S/C121H211N5O60/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-76(143)126-63(64(140)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)56-165-113-96(159)93(156)103(74(55-135)175-113)179-116-97(160)105(84(147)68(49-129)169-116)181-111-79(124-61(6)138)89(152)100(72(53-133)173-111)177-117-98(161)106(182-112-80(125-62(7)139)90(153)101(73(54-134)174-112)178-118-99(162)107(85(148)69(50-130)170-118)186-121(120(163)164)46-65(141)77(122-59(4)136)104(185-121)82(145)66(142)47-127)87(150)75(176-117)57-166-110-78(123-60(5)137)88(151)102(71(52-132)172-110)180-119-109(184-114-94(157)91(154)81(144)58(3)167-114)108(86(149)70(51-131)171-119)183-115-95(158)92(155)83(146)67(48-128)168-115/h22-23,42,44,58,63-75,77-119,127-135,140-142,144-162H,8-21,24-41,43,45-57H2,1-7H3,(H,122,136)(H,123,137)(H,124,138)(H,125,139)(H,126,143)(H,163,164)/p-1/b23-22-,44-42+/t58?,63-,64+,65?,66+,67?,68?,69?,70?,71?,72?,73?,74?,75?,77+,78?,79?,80?,81+,82+,83-,84-,85-,86-,87-,88+,89+,90+,91?,92-,93+,94-,95?,96?,97?,98?,99?,100+,101+,102+,103+,104?,105-,106-,107-,108-,109?,110+,111-,112-,113+,114+,115-,116-,117-,118-,119-,121-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FZ08 YMVMPOXVXUPYEP-NWQFQZQRSA-M MNXM24162 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C109H192N5O51 -1 2388.6942 InChI=1S/C109H193N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(130)114-60(61(127)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-148-103-88(142)86(140)95(70(53-122)156-103)161-107-91(145)99(81(135)66(49-118)152-107)164-102-76(113-59(6)126)84(138)94(69(52-121)155-102)160-106-90(144)98(80(134)65(48-117)151-106)163-101-75(112-58(5)125)83(137)93(68(51-120)154-101)159-105-89(143)97(79(133)64(47-116)150-105)162-100-74(111-57(4)124)82(136)92(67(50-119)153-100)158-104-87(141)85(139)78(132)71(157-104)55-149-109(108(146)147)45-62(128)73(110-56(3)123)96(165-109)77(131)63(129)46-115/h41,43,60-71,73-107,115-122,127-129,131-145H,7-40,42,44-55H2,1-6H3,(H,110,123)(H,111,124)(H,112,125)(H,113,126)(H,114,130)(H,146,147)/p-1/b43-41+/t60-,61+,62?,63+,64?,65?,66?,67?,68?,69?,70?,71?,73+,74?,75?,76?,77+,78-,79-,80-,81-,82+,83+,84+,85-,86+,87?,88?,89?,90?,91?,92+,93+,94+,95+,96?,97-,98-,99-,100-,101-,102-,103+,104-,105-,106-,107-,109+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GT06 CUKHWZZNGNUAHA-MXTVRCAPSA-M MNXM24163 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C71H128N3O26 -1 1439.7811 InChI=1S/C71H129N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(84)74-47(48(81)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-93-68-61(89)60(88)63(52(42-77)95-68)97-69-62(90)66(64(53(43-78)96-69)98-67-56(73-46(4)80)59(87)58(86)51(41-76)94-67)100-71(70(91)92)39-49(82)55(72-45(3)79)65(99-71)57(85)50(83)40-75/h35,37,47-53,55-69,75-78,81-83,85-90H,5-34,36,38-44H2,1-4H3,(H,72,79)(H,73,80)(H,74,84)(H,91,92)/p-1/b37-35+/t47-,48+,49?,50+,51?,52?,53?,55+,56?,57+,58-,59+,60+,61?,62?,63+,64-,65?,66+,67-,68+,69-,71-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AM04 RYNUUTYLKCXBJV-ACUPILSWSA-M MNXM24164 6E,8E,14E-Hexadecatriene-10,12-diynoic acid C16H17O2 -1 241.3055 InChI=1S/C16H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-3,8-11H,12-15H2,1H3,(H,17,18)/p-1/b3-2+,9-8+,11-10+ C\C=C\C#CC#C\C=C\C=C\CCCCC([O-])=O lipidmaps:LMFA01030704 QRMUVFBZROTBPM-MMOYHAHMSA-M MNXM24165 5,4'-Dihidroxy-7,8,2',3'-tetramethoxy flavone 5-glucoside C25H28O13 0 536.482 InChI=1S/C25H28O13/c1-32-15-8-14(37-25-20(31)19(30)18(29)16(9-26)38-25)17-12(28)7-13(36-24(17)23(15)35-4)10-5-6-11(27)22(34-3)21(10)33-2/h5-8,16,18-20,25-27,29-31H,9H2,1-4H3 COc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(oc(cc2=O)-c2ccc(O)c(OC)c2OC)c1OC lipidmaps:LMPK12111417 DOOHDGFTLGCFTC-UHFFFAOYSA-N MNXM24168 Cyanidin 3-(6''-ferulyl-2'''-sinapylsophoroside)-5-glucoside C54H58O28 0 1155.0215 InChI=1S/C54H58O28/c1-71-32-12-22(4-8-28(32)59)5-10-39(61)74-21-38-44(66)47(69)51(82-54-50(46(68)43(65)37(20-56)79-54)81-40(62)11-6-23-13-33(72-2)41(63)34(14-23)73-3)53(80-38)77-35-18-26-30(75-49(35)24-7-9-27(58)29(60)15-24)16-25(57)17-31(26)76-52-48(70)45(67)42(64)36(19-55)78-52/h4-18,36-38,42-48,50-56,64-70H,19-21H2,1-3H3,(H4-,57,58,59,60,61,62,63)/t36?,37?,38?,42-,43+,44+,45-,46-,47?,48?,50?,51+,52+,53+,54-/m0/s1 COc1cc(\C=C\C(=O)OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3OC(=O)\C=C\c3cc(OC)c(O)c(OC)c3)C(O)[C@@H]2O)ccc1O lipidmaps:LMPK12010186 YDZFANGJNKDDKY-HYUPYQKTSA-N MNXM24169 GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0504AR00 MNXM24171 4,2',4'-Trihydroxy-6'-methoxychalcone 4-glucoside C22H23O10 -1 447.4126 InChI=1S/C22H24O10/c1-30-16-9-12(24)8-15(26)18(16)14(25)7-4-11-2-5-13(6-3-11)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-9,17,19-24,26-29H,10H2,1H3/p-1/b7-4+/t17-,19-,20+,21-,22-/m1/s1 COc1cc(O)cc([O-])c1C(=O)\C=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 lipidmaps:LMPK12120288 XFTTZTFVVSTHCE-YKCILCNNSA-M MNXM24172 (8Z,11Z)-icosadienoic acid C20H35O2 -1 307.4912 InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13H,2-8,11,14-19H2,1H3,(H,21,22)/p-1/b10-9-,13-12- CCCCCCCC\C=C/C\C=C/CCCCCCC([O-])=O chebi:78706 XUJWOMMOEOHPFP-UTJQPWESSA-M MNXM24173 Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C78H141N3O33 0 1648.9544 InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(91)81-46(47(90)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-103-75-65(100)63(98)70(53(42-87)109-75)112-78-67(102)72(59(94)50(39-84)106-78)114-74-56(80-45(4)89)61(96)69(52(41-86)108-74)111-77-66(101)71(58(93)49(38-83)105-77)113-73-55(79-44(3)88)60(95)68(51(40-85)107-73)110-76-64(99)62(97)57(92)48(37-82)104-76/h33,35,46-53,55-78,82-87,90,92-102H,5-32,34,36-43H2,1-4H3,(H,79,88)(H,80,89)(H,81,91)/b35-33+/t46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57-,58-,59-,60+,61+,62-,63+,64?,65?,66?,67?,68+,69+,70+,71-,72-,73-,74-,75+,76-,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AL03 FHWSNCFYNPQULO-AZXRTYLISA-N MNXM24174 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C119H205N6O65 -1 2759.9027 InChI=1S/C119H206N6O65/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-57(142)56(125-70(145)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)49-167-111-89(159)87(157)98(68(47-135)178-111)182-115-91(161)103(79(149)61(40-128)171-115)186-108-73(122-53(6)139)83(153)95(65(44-132)175-108)179-113-90(160)102(78(148)60(39-127)169-113)185-107-72(121-52(5)138)84(154)96(66(45-133)174-107)180-114-92(162)105(81(151)62(41-129)170-114)188-110-75(124-55(8)141)101(184-112-88(158)86(156)76(146)50(3)168-112)99(69(48-136)177-110)183-116-93(163)104(80(150)63(42-130)172-116)187-109-74(123-54(7)140)85(155)97(67(46-134)176-109)181-117-94(164)106(82(152)64(43-131)173-117)190-119(118(165)166)37-58(143)71(120-51(4)137)100(189-119)77(147)59(144)38-126/h33,35,50,56-69,71-117,126-136,142-144,146-164H,9-32,34,36-49H2,1-8H3,(H,120,137)(H,121,138)(H,122,139)(H,123,140)(H,124,141)(H,125,145)(H,165,166)/p-1/b35-33+/t50?,56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,71+,72?,73?,74?,75?,76+,77+,78-,79-,80-,81-,82-,83+,84+,85+,86?,87+,88-,89?,90?,91?,92?,93?,94?,95+,96+,97+,98+,99+,100?,101+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111+,112+,113-,114-,115-,116-,117-,119-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@@H](O[C@@H]%10OC(CO)[C@H](O)[C@H](O[C@@]%11(CC(O)[C@@H](NC(C)=O)C(O%11)[C@H](O)[C@H](O)CO)C([O-])=O)C%10O)[C@H](O)C9NC(C)=O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FL01 JOZCWGVXQADOMC-CXUSDZIESA-M MNXM24175 Fucalpha1-3GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C76H137N3O32 0 1604.9019 InChI=1S/C76H137N3O32/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(88)79-45(46(87)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-100-73-63(97)60(94)67(50(39-83)105-73)108-75-64(98)61(95)66(51(40-84)106-75)107-71-53(77-43(4)85)69(57(91)47(36-80)102-71)110-76-65(99)70(58(92)49(38-82)104-76)111-72-54(78-44(5)86)68(56(90)48(37-81)103-72)109-74-62(96)59(93)55(89)42(3)101-74/h32,34,42,45-51,53-76,80-84,87,89-99H,6-31,33,35-41H2,1-5H3,(H,77,85)(H,78,86)(H,79,88)/b34-32+/t42?,45-,46+,47?,48?,49?,50?,51?,53?,54?,55+,56+,57-,58-,59?,60+,61+,62-,63?,64?,65?,66-,67+,68+,69+,70-,71-,72-,73+,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AG02 NQEVXLPVCSWPHQ-CPXDXUNBSA-N MNXM24176 methyl 13,16-dihydroperoxy-9Z,11E,14E-octadecatrienoate C19H32O6 0 356.4538 InChI=1S/C19H32O6/c1-3-17(24-21)15-16-18(25-22)13-11-9-7-5-4-6-8-10-12-14-19(20)23-2/h7,9,11,13,15-18,21-22H,3-6,8,10,12,14H2,1-2H3/b9-7-,13-11+,16-15+ CCC(OO)\C=C\C(OO)\C=C\C=C/CCCCCCCC(=O)OC lipidmaps:LMFA01040046 VLSAMZWSXZHGGX-QWMFKHGWSA-N MNXM24178 12-tetradecynoic acid C14H23O2 -1 223.3318 InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h4-13H2,1H3,(H,15,16)/p-1 CC#CCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030593 OLBKDQUSKBUKEP-UHFFFAOYSA-M MNXM24179 Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C75H134N3O31 -1 1573.8685 InChI=1S/C75H135N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(89)78-46(47(86)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-100-71-63(96)61(94)65(52(41-82)103-71)105-73-64(97)69(109-75(74(98)99)37-48(87)55(76-44(3)84)68(108-75)57(90)49(88)38-79)66(53(42-83)104-73)106-70-56(77-45(4)85)67(59(92)51(40-81)101-70)107-72-62(95)60(93)58(91)50(39-80)102-72/h33,35,46-53,55-73,79-83,86-88,90-97H,5-32,34,36-43H2,1-4H3,(H,76,84)(H,77,85)(H,78,89)(H,98,99)/p-1/b35-33+/t46-,47+,48?,49+,50?,51?,52?,53?,55+,56?,57+,58-,59-,60-,61+,62?,63?,64?,65+,66-,67+,68?,69+,70-,71+,72-,73-,75-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AP03 OBQWPWBDUBYLGY-IAHNIZJASA-M MNXM24180 NeuGcalpha2-8NeuGcalpha2-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C98H170N4O46 -2 2140.3987 InChI=1S/C98H172N4O46/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-66(117)100-55(56(113)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)53-135-91-79(127)77(125)83(64(49-108)139-91)141-92-80(128)78(126)84(65(50-109)140-92)142-93-81(129)88(74(122)61(46-105)137-93)144-90-71(99-54(3)112)85(73(121)60(45-104)136-90)143-94-82(130)89(75(123)62(47-106)138-94)148-98(96(133)134)43-58(115)70(102-68(119)52-111)87(147-98)76(124)63(48-107)145-97(95(131)132)42-57(114)69(101-67(118)51-110)86(146-97)72(120)59(116)44-103/h18-19,38,40,55-65,69-94,103-111,113-116,120-130H,4-17,20-37,39,41-53H2,1-3H3,(H,99,112)(H,100,117)(H,101,118)(H,102,119)(H,131,132)(H,133,134)/p-2/b19-18-,40-38+/t55-,56+,57?,58?,59+,60?,61?,62?,63+,64?,65?,69+,70+,71?,72+,73-,74-,75-,76+,77+,78+,79?,80?,81?,82?,83+,84-,85+,86?,87?,88-,89-,90-,91+,92-,93-,94-,97+,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(=O)CO)C(O6)[C@H](O)[C@@H](CO)O[C@@]6(CC(O)[C@@H](NC(=O)CO)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AG08 UQXKSVDVKFMGJL-FSTZNKNLSA-L MNXM24181 GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601CO00 MNXM24182 2-(1,3-Benzodioxol-5-yl)-5-hydroxy-6,8-dimethoxy-4H-1-benzopyran-4-one C18H14O7 0 342.2996 InChI=1S/C18H14O7/c1-21-14-7-15(22-2)18-16(17(14)20)10(19)6-12(25-18)9-3-4-11-13(5-9)24-8-23-11/h3-7,20H,8H2,1-2H3 COc1cc(OC)c2oc(cc(=O)c2c1O)-c1ccc2OCOc2c1 lipidmaps:LMPK12110109 HZWMSRDLIKHCIK-UHFFFAOYSA-N MNXM24184 14Z-Methyl-8-hexadecenal C17H32O 0 252.4354 InChI=1S/C17H32O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,16-17H,3-4,6,8-15H2,1-2H3/b7-5- [H]C(=O)CCCCCC\C=C/CCCCC(C)CC lipidmaps:LMFA06000214 HSGUJTMCFWXGAP-ALCCZGGFSA-N MNXM24185 Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C110H194N4O57 0 2484.71 InChI=1S/C110H194N4O57/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(128)114-54(55(127)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)48-150-103-87(146)83(142)94(64(47-123)161-103)165-108-88(147)95(73(132)58(41-117)156-108)167-101-68(112-52(5)125)78(137)92(62(45-121)159-101)164-109-90(149)97(76(135)65(162-109)49-151-100-67(111-51(4)124)77(136)91(61(44-120)158-100)163-107-89(148)96(74(133)59(42-118)155-107)169-105-85(144)81(140)71(130)56(39-115)153-105)168-102-69(113-53(6)126)79(138)93(63(46-122)160-102)166-110-99(171-104-84(143)80(139)70(129)50(3)152-104)98(75(134)60(43-119)157-110)170-106-86(145)82(141)72(131)57(40-116)154-106/h35,37,50,54-65,67-110,115-123,127,129-149H,7-34,36,38-49H2,1-6H3,(H,111,124)(H,112,125)(H,113,126)(H,114,128)/b37-35+/t50?,54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70+,71-,72-,73-,74-,75-,76-,77+,78+,79+,80?,81-,82-,83+,84-,85?,86?,87?,88?,89?,90?,91+,92+,93+,94+,95-,96-,97-,98-,99?,100+,101-,102-,103+,104+,105-,106-,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EA03 GSGGSBVLHRCSRY-ZRVNIGTASA-N MNXM24186 (2S)-5,7,2',4'-Tetrahydroxy-8-prenyl-5'-(1,1-dimethylallyl)flavanone C25H28O6 0 424.4862 InChI=1S/C25H28O6/c1-6-25(4,5)16-9-15(18(27)10-19(16)28)22-12-21(30)23-20(29)11-17(26)14(24(23)31-22)8-7-13(2)3/h6-7,9-11,22,26-29H,1,8,12H2,2-5H3/t22-/m0/s1 CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1cc(c(O)cc1O)C(C)(C)C=C lipidmaps:LMPK12140493 PCNCQAWYRGWMFH-QFIPXVFZSA-N MNXM24187 5,2'-Dihydroxy-7-methoxy-6,8-dimethyl-4',5'-methylenedioxyflavan C19H20O6 0 344.3585 InChI=1S/C19H20O6/c1-9-17(21)11-4-5-14(25-19(11)10(2)18(9)22-3)12-6-15-16(7-13(12)20)24-8-23-15/h6-7,14,20-21H,4-5,8H2,1-3H3 COc1c(C)c(O)c2CCC(Oc2c1C)c1cc2OCOc2cc1O lipidmaps:LMPK12020269 OOZKPSALBMDMMI-UHFFFAOYSA-N MNXM24188 5,7,8,2'-Tetrahydroxyflavone 7-glucuronide C21H17O12 -1 461.353 InChI=1S/C21H18O12/c22-8-4-2-1-3-7(8)11-5-9(23)13-10(24)6-12(14(25)18(13)31-11)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-6,15-17,19,21-22,24-28H,(H,29,30)/p-1/t15-,16-,17?,19?,21+/m0/s1 O[C@@H]1C(O)[C@H](Oc2cc(O)c3c(oc(cc3=O)-c3ccccc3O)c2O)OC([C@H]1O)C([O-])=O lipidmaps:LMPK12111295 WGXBGWWLLVKSCI-ONWPOXNESA-M MNXM24189 7-hexadecynoic acid C16H27O2 -1 251.3849 InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-8,11-15H2,1H3,(H,17,18)/p-1 CCCCCCCCC#CCCCCCC([O-])=O lipidmaps:LMFA01030496 XNLVWARRDCVUBL-UHFFFAOYSA-M MNXM24190 Fucalpha1-2Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C58H107NO21 0 1154.4643 InChI=1S/C58H107NO21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(63)38(59-44(65)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-73-55-50(71)49(70)52(43(35-62)77-55)78-57-51(72)53(47(68)42(34-61)75-57)79-58-54(48(69)46(67)41(33-60)76-58)80-56-45(66)40(64)32-37(3)74-56/h28,30,37-43,45-58,60-64,66-72H,4-27,29,31-36H2,1-3H3,(H,59,65)/b30-28+/t37?,38-,39+,40?,41?,42?,43?,45-,46-,47-,48-,49+,50?,51?,52+,53-,54?,55+,56-,57-,58+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O[C@@H]3OC(C)CC(O)[C@@H]3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AA01 VGTSDXWPYPPYSM-IHOHTHNQSA-N MNXM24191 3Z,5E-tetradecadienoic acid C14H23O2 -1 223.3318 InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h9-12H,2-8,13H2,1H3,(H,15,16)/p-1/b10-9+,12-11- CCCCCCCC\C=C\C=C/CC([O-])=O lipidmaps:LMFA01030254 YRUMHTHCEZRHTN-PVHUKWJHSA-M MNXM24192 3,5,4'-Trihydroxy-6,7,8-trimethoxyflavone C18H16O8 0 360.3148 InChI=1S/C18H16O8/c1-23-16-12(21)10-11(20)13(22)14(8-4-6-9(19)7-5-8)26-15(10)17(24-2)18(16)25-3/h4-7,19,21-22H,1-3H3 COc1c(O)c2c(oc(-c3ccc(O)cc3)c(O)c2=O)c(OC)c1OC lipidmaps:LMPK12113310 YAUDEHLDMKRNPI-UHFFFAOYSA-N MNXM24193 Manalpha1-3Manbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C60H111NO18 0 1134.5192 InChI=1S/C60H111NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)52(70)56(47(41-64)77-58)78-60-55(73)57(50(68)46(40-63)76-60)79-59-53(71)51(69)49(67)45(39-62)75-59/h17-18,35,37,43-47,49-60,62-65,67-73H,3-16,19-34,36,38-42H2,1-2H3,(H,61,66)/b18-17-,37-35+/t43-,44+,45?,46?,47?,49+,50+,51-,52+,53?,54?,55?,56+,57-,58+,59+,60-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0507AA07 FRKCEXUCGHVIIU-UKAMVNJXSA-N MNXM24194 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C111H194N5O55 -1 2478.7291 InChI=1S/C111H195N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(132)116-58(59(129)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-152-104-88(146)86(144)95(68(50-124)161-104)165-106-89(147)97(78(136)63(45-119)155-106)167-102-73(114-56(6)127)82(140)92(66(48-122)159-102)163-107-90(148)98(80(138)69(162-107)52-153-101-72(113-55(5)126)81(139)94(65(47-121)158-101)166-109-100(85(143)77(135)62(44-118)157-109)169-105-87(145)84(142)75(133)53(3)154-105)168-103-74(115-57(7)128)83(141)93(67(49-123)160-103)164-108-91(149)99(79(137)64(46-120)156-108)171-111(110(150)151)42-60(130)71(112-54(4)125)96(170-111)76(134)61(131)43-117/h38,40,53,58-69,71-109,117-124,129-131,133-149H,8-37,39,41-52H2,1-7H3,(H,112,125)(H,113,126)(H,114,127)(H,115,128)(H,116,132)(H,150,151)/p-1/b40-38+/t53?,58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,68?,69?,71+,72?,73?,74?,75+,76+,77-,78-,79-,80-,81+,82+,83+,84?,85-,86+,87-,88?,89?,90?,91?,92+,93+,94+,95+,96?,97-,98-,99-,100?,101+,102-,103-,104+,105+,106-,107-,108-,109-,111-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FY04 LODNRWORQDDBIN-CYTUFVSISA-M MNXM24195 7alpha,12alpha-Dihydroxy-3-oxo-5alpha-cholan-24-oic Acid C24H37O5 -1 405.5481 InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010191 OEKUSRBIIZNLHZ-DXTOHYNYSA-M MNXM24196 5beta-cholane-3alpha,7alpha,12alpha,24-tetrol NA NA sabiork:27965 MNXM24197 9-OAc-NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C92H158N4O40 -2 1960.2428 InChI=1S/C92H160N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(111)96-56(57(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-125-86-75(117)74(116)78(64(48-100)128-86)130-88-77(119)84(136-92(90(122)123)44-59(108)67(93-52(3)102)81(133-92)70(112)60(109)45-97)79(65(49-101)129-88)131-85-69(95-54(5)104)80(72(114)62(46-98)126-85)132-87-76(118)83(73(115)63(47-99)127-87)135-91(89(120)121)43-58(107)68(94-53(4)103)82(134-91)71(113)61(110)51-124-55(6)105/h21-22,39,41,56-65,67-88,97-101,106-110,112-119H,7-20,23-38,40,42-51H2,1-6H3,(H,93,102)(H,94,103)(H,95,104)(H,96,111)(H,120,121)(H,122,123)/p-2/b22-21-,41-39+/t56-,57+,58?,59?,60+,61+,62?,63?,64?,65?,67+,68+,69?,70+,71+,72-,73-,74+,75?,76?,77?,78+,79-,80+,81?,82?,83-,84+,85-,86+,87-,88-,91-,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)COC(C)=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CK07 SUGCFWVJMHVWNH-HBRHFBBNSA-L MNXM24198 9-hydroxy-2E-decenoic acid C10H17O3 -1 185.2407 InChI=1S/C10H18O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h6,8-9,11H,2-5,7H2,1H3,(H,12,13)/p-1/b8-6+ CC(O)CCCCC\C=C\C([O-])=O lipidmaps:LMFA01050158 DZBLNYYGAKHAOJ-SOFGYWHQSA-M MNXM24199 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C103H180N5O51 -1 2304.5347 InChI=1S/C103H181N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(124)108-54(55(121)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)48-142-97-82(136)80(134)89(64(47-116)150-97)155-99-83(137)91(73(127)59(42-111)145-99)156-95-69(106-52(5)119)77(131)87(62(45-114)148-95)153-100-84(138)92(75(129)65(151-100)49-143-94-68(105-51(4)118)76(130)86(61(44-113)147-94)152-98-81(135)79(133)72(126)58(41-110)144-98)157-96-70(107-53(6)120)78(132)88(63(46-115)149-96)154-101-85(139)93(74(128)60(43-112)146-101)159-103(102(140)141)39-56(122)67(104-50(3)117)90(158-103)71(125)57(123)40-109/h35,37,54-65,67-101,109-116,121-123,125-139H,7-34,36,38-49H2,1-6H3,(H,104,117)(H,105,118)(H,106,119)(H,107,120)(H,108,124)(H,140,141)/p-1/b37-35+/t54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,64?,65?,67+,68?,69?,70?,71+,72-,73-,74-,75-,76+,77+,78+,79-,80+,81?,82?,83?,84?,85?,86+,87+,88+,89+,90?,91-,92-,93-,94+,95-,96+,97+,98-,99-,100-,101-,103-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GC03 HXYFJAANCKFDMR-XJZDAPHYSA-M MNXM24200 KDNalpha2-3Galbeta1-3GalNAcbeta1-4(KDNalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C86H150N2O39 -2 1836.1023 InChI=1S/C86H152N2O39/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-60(101)88-50(51(96)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)48-116-80-69(109)68(108)72(58(46-93)119-80)121-82-71(111)78(127-86(84(114)115)41-53(98)63(103)76(125-86)65(105)55(100)43-90)73(59(47-94)120-82)122-79-61(87-49(3)95)74(66(106)56(44-91)117-79)123-81-70(110)77(67(107)57(45-92)118-81)126-85(83(112)113)40-52(97)62(102)75(124-85)64(104)54(99)42-89/h18-19,36,38,50-59,61-82,89-94,96-100,102-111H,4-17,20-35,37,39-48H2,1-3H3,(H,87,95)(H,88,101)(H,112,113)(H,114,115)/p-2/b19-18-,38-36+/t50-,51+,52?,53?,54+,55+,56?,57?,58?,59?,61?,62+,63+,64+,65+,66-,67-,68+,69?,70?,71?,72+,73-,74+,75?,76?,77-,78+,79-,80+,81-,82-,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DE07 DGBJFEXRAZJMBR-NDAZFJQASA-L MNXM24201 10-methyl-hexadecanoic acid C17H33O2 -1 269.4433 InChI=1S/C17H34O2/c1-3-4-5-10-13-16(2)14-11-8-6-7-9-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/p-1 CCCCCCC(C)CCCCCCCCC([O-])=O lipidmaps:LMFA01020193 ITFOCFQAVPXNEV-UHFFFAOYSA-M MNXM24202 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C101H177N4O45 -1 2167.4864 InChI=1S/C101H178N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(118)105-58(59(115)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-135-95-83(130)80(127)87(65(50-110)142-95)145-98-84(131)92(76(123)62(47-107)138-98)149-94-71(104-57(6)114)90(147-96-81(128)78(125)72(119)54(3)137-96)88(66(51-111)141-94)146-99-85(132)91(75(122)63(48-108)139-99)148-93-70(103-56(5)113)77(124)86(64(49-109)140-93)144-97-82(129)79(126)74(121)67(143-97)53-136-101(100(133)134)45-60(116)69(102-55(4)112)89(150-101)73(120)61(117)46-106/h21-22,41,43,54,58-67,69-99,106-111,115-117,119-132H,7-20,23-40,42,44-53H2,1-6H3,(H,102,112)(H,103,113)(H,104,114)(H,105,118)(H,133,134)/p-1/b22-21-,43-41+/t54?,58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,69+,70?,71?,72+,73+,74-,75-,76-,77+,78?,79-,80+,81-,82?,83?,84?,85?,86+,87+,88+,89?,90+,91-,92-,93-,94-,95+,96+,97-,98-,99-,101+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EX08 ZTUYZCGCKZJGOD-ZEIKUNDUSA-M MNXM24203 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0504AM00 MNXM24204 Galalpha1-3(Fucalpha1-2)Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C84H152N2O36 0 1766.0975 InChI=1S/C84H152N2O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-56(94)86-49(50(93)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)45-109-79-70(107)66(103)72(54(43-90)116-79)117-83-71(108)75(61(98)52(41-88)113-83)120-78-57(85-48(5)92)74(73(55(44-91)115-78)118-80-67(104)63(100)58(95)46(3)110-80)119-84-77(122-81-68(105)64(101)59(96)47(4)111-81)76(62(99)53(42-89)114-84)121-82-69(106)65(102)60(97)51(40-87)112-82/h36,38,46-47,49-55,57-84,87-91,93,95-108H,6-35,37,39-45H2,1-5H3,(H,85,92)(H,86,94)/b38-36+/t46?,47?,49-,50+,51?,52?,53?,54?,55?,57?,58+,59+,60-,61-,62-,63?,64?,65-,66+,67-,68-,69?,70?,71?,72+,73+,74+,75-,76-,77?,78-,79+,80+,81+,82+,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AG04 GBVNBAWKRCBQBH-DQAUQZEKSA-N MNXM24205 4E,6E,10Z-Hexadecatrien-1-ol C16H28O 0 236.3929 InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h6-7,10-13,17H,2-5,8-9,14-16H2,1H3/b7-6-,11-10+,13-12+ CCCCC\C=C/CC\C=C\C=C\CCCO lipidmaps:LMFA05000198 AHUWGXXXQILFPZ-AYDIKMHNSA-N MNXM24206 GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C70H129N3O23 0 1380.7796 InChI=1S/C70H129N3O23/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-54(81)73-48(49(80)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-89-69-62(87)61(86)64(52(43-76)92-69)94-70-63(88)66(96-68-56(72-47(4)79)60(85)58(83)51(42-75)91-68)65(53(44-77)93-70)95-67-55(71-46(3)78)59(84)57(82)50(41-74)90-67/h37,39,48-53,55-70,74-77,80,82-88H,5-36,38,40-45H2,1-4H3,(H,71,78)(H,72,79)(H,73,81)/b39-37+/t48-,49+,50?,51?,52?,53?,55?,56?,57-,58+,59+,60+,61+,62?,63?,64+,65-,66+,67-,68-,69+,70-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AN05 YAVBLHXWKRSXJS-GDDICBDRSA-N MNXM24207 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C75H134N3O31 -1 1573.8685 InChI=1S/C75H135N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(89)78-46(47(86)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-100-71-62(95)61(94)66(53(42-83)104-71)106-72-63(96)68(58(91)50(39-80)101-72)107-70-56(77-45(4)85)60(93)65(52(41-82)103-70)105-73-64(97)69(59(92)51(40-81)102-73)109-75(74(98)99)37-48(87)55(76-44(3)84)67(108-75)57(90)49(88)38-79/h33,35,46-53,55-73,79-83,86-88,90-97H,5-32,34,36-43H2,1-4H3,(H,76,84)(H,77,85)(H,78,89)(H,98,99)/p-1/b35-33+/t46-,47+,48?,49+,50?,51?,52?,53?,55+,56?,57+,58-,59-,60+,61+,62?,63?,64?,65+,66+,67?,68-,69-,70-,71+,72-,73-,75-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EF03 MDOJKDCHLQGCOG-YFKLNFOQSA-M MNXM24208 2,5-octadecadiynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-12,15H2,1H3,(H,19,20)/p-1 CCCCCCCCCCCCC#CCC#CC([O-])=O lipidmaps:LMFA01030512 NFCMYYTVFCALRH-UHFFFAOYSA-M MNXM24209 9-oxo-2Z-decenoic acid C10H15O3 -1 183.2248 InChI=1S/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h6,8H,2-5,7H2,1H3,(H,12,13)/p-1/b8-6- CC(=O)CCCCC\C=C/C([O-])=O lipidmaps:LMFA01060083 INJRDZMWIAYEMM-VURMDHGXSA-M MNXM24210 NeuAcalpha2-3Galbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C87H154N3O36 -1 1818.1527 InChI=1S/C87H155N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(102)90-53(54(99)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-115-82-71(109)70(108)76(61(49-96)120-82)122-84-72(110)78(66(104)57(45-92)117-84)123-81-64(89-52(4)98)69(107)75(60(48-95)119-81)121-83-73(111)79(67(105)58(46-93)116-83)124-85-74(112)80(68(106)59(47-94)118-85)126-87(86(113)114)43-55(100)63(88-51(3)97)77(125-87)65(103)56(101)44-91/h19-20,39,41,53-61,63-85,91-96,99-101,103-112H,5-18,21-38,40,42-50H2,1-4H3,(H,88,97)(H,89,98)(H,90,102)(H,113,114)/p-1/b20-19-,41-39+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65+,66-,67-,68-,69+,70+,71?,72?,73?,74?,75+,76+,77?,78-,79-,80-,81-,82+,83-,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EU08 NDYNVBGHNHHDGB-KQUQSJEASA-M MNXM24211 GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C98H171N5O45 -2 2139.4139 InChI=1S/C98H173N5O45/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-67(120)102-56(57(115)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)52-135-92-79(128)78(127)82(64(48-108)138-92)141-93-80(129)88(147-97(95(131)132)42-58(116)69(99-53(3)112)86(145-97)73(122)60(118)44-104)84(66(50-110)139-93)143-91-72(101-55(5)114)85(76(125)63(47-107)137-91)144-94-81(130)89(83(65(49-109)140-94)142-90-71(100-54(4)113)77(126)75(124)62(46-106)136-90)148-98(96(133)134)43-59(117)70(103-68(121)51-111)87(146-98)74(123)61(119)45-105/h38,40,56-66,69-94,104-111,115-119,122-130H,6-37,39,41-52H2,1-5H3,(H,99,112)(H,100,113)(H,101,114)(H,102,120)(H,103,121)(H,131,132)(H,133,134)/p-2/b40-38+/t56-,57+,58?,59?,60+,61+,62?,63?,64?,65?,66?,69+,70+,71?,72?,73+,74+,75-,76-,77+,78+,79?,80?,81?,82+,83-,84-,85+,86?,87?,88+,89+,90-,91-,92+,93-,94-,97-,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CA05 CPDMWDTVCIGHOB-QTJRTLNESA-L MNXM24212 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C104H184N4O51 0 2306.57 InChI=1S/C104H184N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-64(121)108-54(55(120)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)48-140-98-82(136)78(132)87(61(45-114)150-98)152-103-83(137)92(71(125)57(41-110)145-103)157-95-65(105-51(5)117)74(128)86(60(44-113)147-95)151-102-84(138)93(72(126)58(42-111)144-102)158-97-67(107-53(7)119)91(156-100-80(134)76(130)69(123)50(4)142-100)89(63(47-116)149-97)154-104-85(139)94(73(127)59(43-112)146-104)159-96-66(106-52(6)118)90(155-99-79(133)75(129)68(122)49(3)141-99)88(62(46-115)148-96)153-101-81(135)77(131)70(124)56(40-109)143-101/h36,38,49-50,54-63,65-104,109-116,120,122-139H,8-35,37,39-48H2,1-7H3,(H,105,117)(H,106,118)(H,107,119)(H,108,121)/b38-36+/t49?,50?,54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68+,69+,70-,71-,72-,73-,74+,75?,76?,77-,78+,79-,80-,81?,82?,83?,84?,85?,86+,87+,88+,89+,90+,91+,92-,93-,94-,95-,96-,97-,98+,99+,100+,101-,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BC03 GFUUOHPEIXVHEO-XZMZCCSRSA-N MNXM24213 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C101H178N5O46 -1 2198.5005 InChI=1S/C101H179N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(121)106-57(58(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-137-96-82(131)81(130)87(66(50-113)144-96)147-98-84(133)91(150-97-83(132)90(76(125)63(47-110)141-97)149-95-72(105-56(6)117)88(75(124)62(46-109)140-95)148-94-70(103-54(4)115)79(128)74(123)61(45-108)139-94)78(127)67(145-98)52-138-93-71(104-55(5)116)80(129)86(65(49-112)143-93)146-99-85(134)92(77(126)64(48-111)142-99)152-101(100(135)136)43-59(119)69(102-53(3)114)89(151-101)73(122)60(120)44-107/h39,41,57-67,69-99,107-113,118-120,122-134H,7-38,40,42-52H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,117)(H,106,121)(H,135,136)/p-1/b41-39+/t57-,58+,59?,60+,61?,62?,63?,64?,65?,66?,67?,69+,70?,71?,72?,73+,74-,75-,76-,77-,78-,79+,80+,81+,82?,83?,84?,85?,86+,87+,88+,89?,90-,91-,92-,93+,94+,95-,96+,97+,98-,99-,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GP05 KBHMSWKBPQYAGG-OQRZEIAASA-M MNXM24214 15-oxo-18Z-tetracosenoic acid C24H43O3 -1 379.597 InChI=1S/C24H44O3/c1-2-3-4-5-11-14-17-20-23(25)21-18-15-12-9-7-6-8-10-13-16-19-22-24(26)27/h11,14H,2-10,12-13,15-22H2,1H3,(H,26,27)/p-1/b14-11- CCCCC\C=C/CCC(=O)CCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01060148 HPTANBPJENHABK-KAMYIIQDSA-M MNXM24215 9-amino-decanoic acid C10H21NO2 0 187.2792 InChI=1S/C10H21NO2/c1-9(11)7-5-3-2-4-6-8-10(12)13/h9H,2-8,11H2,1H3,(H,12,13) CC([NH3+])CCCCCCCC([O-])=O lipidmaps:LMFA01100012 FWPKWVUFQDXPBW-UHFFFAOYSA-N MNXM24217 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C87H154N3O35 -1 1802.1533 InChI=1S/C87H155N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(101)90-54(55(98)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-114-82-72(109)70(107)75(60(48-94)119-82)120-84-73(110)79(67(104)58(46-92)116-84)123-81-64(89-53(5)97)78(76(61(49-95)118-81)121-83-71(108)69(106)65(102)51(3)115-83)122-85-74(111)80(68(105)59(47-93)117-85)125-87(86(112)113)44-56(99)63(88-52(4)96)77(124-87)66(103)57(100)45-91/h20-21,40,42,51,54-61,63-85,91-95,98-100,102-111H,6-19,22-39,41,43-50H2,1-5H3,(H,88,96)(H,89,97)(H,90,101)(H,112,113)/p-1/b21-20-,42-40+/t51?,54-,55+,56?,57+,58?,59?,60?,61?,63+,64?,65+,66+,67-,68-,69?,70+,71-,72?,73?,74?,75+,76+,77?,78+,79-,80-,81-,82+,83+,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DL08 BCSHLDWOBNPLIG-SJDUMEGASA-M MNXM24218 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C104H183N5O52 0 2335.5681 InChI=1S/C104H183N5O52/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-64(123)109-53(54(122)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)46-142-99-83(138)81(136)90(62(45-117)152-99)156-102-85(140)92(73(128)58(41-113)147-102)159-97-67(107-51(6)120)77(132)88(60(43-115)150-97)155-103-86(141)93(160-98-68(108-52(7)121)78(133)89(61(44-116)151-98)157-104-94(80(135)71(126)56(39-111)148-104)161-100-82(137)79(134)69(124)48(3)144-100)74(129)63(153-103)47-143-95-66(106-50(5)119)76(131)87(59(42-114)149-95)154-101-84(139)91(72(127)57(40-112)146-101)158-96-65(105-49(4)118)75(130)70(125)55(38-110)145-96/h34,36,48,53-63,65-104,110-117,122,124-141H,8-33,35,37-47H2,1-7H3,(H,105,118)(H,106,119)(H,107,120)(H,108,121)(H,109,123)/b36-34+/t48?,53-,54+,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68?,69+,70-,71-,72-,73-,74-,75+,76+,77+,78+,79?,80-,81+,82-,83?,84?,85?,86?,87+,88+,89+,90+,91-,92-,93-,94?,95+,96-,97-,98-,99+,100+,101-,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EG02 LDPPLUAPWNDEAJ-JHLVESTISA-N MNXM24219 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C118H206N6O57 0 2620.9042 InChI=1S/C118H206N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(140)124-62(63(139)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)54-160-113-95(156)93(154)99(72(53-133)171-113)173-115-96(157)104(87(148)69(50-130)168-115)178-111-79(123-61(8)138)102(85(146)68(49-129)166-111)175-117-98(159)105(179-112-78(122-60(7)137)101(84(145)67(48-128)167-112)174-116-97(158)103(86(147)70(51-131)169-116)177-109-75(119-57(4)134)90(151)81(142)64(45-125)164-109)89(150)73(172-117)55-161-108-77(121-59(6)136)100(83(144)66(47-127)163-108)176-118-107(181-114-94(155)92(153)80(141)56(3)162-114)106(88(149)71(52-132)170-118)180-110-76(120-58(5)135)91(152)82(143)65(46-126)165-110/h23-24,41,43,56,62-73,75-118,125-133,139,141-159H,9-22,25-40,42,44-55H2,1-8H3,(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,123,138)(H,124,140)/b24-23-,43-41+/t56?,62-,63+,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,75?,76?,77?,78?,79?,80+,81-,82-,83+,84+,85+,86-,87-,88-,89-,90+,91+,92?,93+,94-,95?,96?,97?,98?,99+,100+,101+,102+,103-,104-,105-,106-,107?,108+,109+,110-,111-,112-,113+,114+,115-,116-,117-,118-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BL07 YZUMGXIXIQPBOS-WIIVFGTNSA-N MNXM24220 Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C81H146N3O31 -1 1658.028 InChI=1S/C81H147N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-69(102)67(100)71(58(47-88)109-77)111-79-70(103)75(115-81(80(104)105)43-54(93)61(82-50(3)90)74(114-81)63(96)55(94)44-85)72(59(48-89)110-79)112-76-62(83-51(4)91)73(65(98)57(46-87)107-76)113-78-68(101)66(99)64(97)56(45-86)108-78/h39,41,52-59,61-79,85-89,92-94,96-103H,5-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(H,104,105)/p-1/b41-39+/t52-,53+,54?,55+,56?,57?,58?,59?,61+,62?,63+,64-,65-,66-,67+,68?,69?,70?,71+,72-,73+,74?,75+,76-,77+,78-,79-,81-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AP06 OYSKYJRTPJECNK-LUDAJUBLSA-M MNXM24221 Cyanidin 3-(6''-malonylglucoside) C24H20O14 -2 532.4083 InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p-2/t17?,20-,21?,22?,24-/m1/s1 OC1[C@H](O)C(COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)C1O lipidmaps:LMPK12010135 ROQLTZUOXIQBDO-GRAUSCIISA-L MNXM24222 3-ethyl-3-methyl-tridecanoic acid C16H31O2 -1 255.4167 InChI=1S/C16H32O2/c1-4-6-7-8-9-10-11-12-13-16(3,5-2)14-15(17)18/h4-14H2,1-3H3,(H,17,18)/p-1 CCCCCCCCCCC(C)(CC)CC([O-])=O lipidmaps:LMFA01020167 JZQUUIPHTDDVNQ-UHFFFAOYSA-M MNXM24223 GalNAcbeta1-3(Fucalpha2-3Galbeta1-3GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C86H155N3O37 0 1823.1488 InChI=1S/C86H155N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(99)89-50(51(98)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-113-83-69(108)67(106)73(55(43-93)118-83)122-84-70(109)68(107)74(56(44-94)119-84)123-86-72(111)78(126-81-59(87-48(4)96)65(104)62(101)52(40-90)115-81)75(57(45-95)120-86)124-82-60(88-49(5)97)76(63(102)53(41-91)116-82)125-85-71(110)77(64(103)54(42-92)117-85)121-79-66(105)61(100)47(3)114-80(79)112/h36,38,47,50-57,59-86,90-95,98,100-112H,6-35,37,39-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,99)/b38-36+/t47?,50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61+,62-,63-,64-,65+,66?,67+,68+,69?,70?,71?,72?,73+,74-,75-,76+,77-,78+,79-,80+,81-,82-,83+,84-,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BN04 VYXQCQQZYZFBMK-JSBSZPIXSA-N MNXM24224 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C lipidmaps:LMST04010045 KXGVEGMKQFWNSR-DNZDVJRKSA-M MNXM24225 GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C62H114N2O18 0 1175.5712 InChI=1S/C62H114N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-50(70)64-45(46(69)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-77-61-56(75)55(74)58(49(42-67)80-61)81-62-57(76)59(53(72)48(41-66)79-62)82-60-51(63-44(3)68)54(73)52(71)47(40-65)78-60/h18-19,36,38,45-49,51-62,65-67,69,71-76H,4-17,20-35,37,39-43H2,1-3H3,(H,63,68)(H,64,70)/b19-18-,38-36+/t45-,46+,47?,48?,49?,51?,52+,53-,54+,55+,56?,57?,58+,59-,60-,61+,62-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AA07 LPKGGQIIVKUKNJ-AHBALEMYSA-N MNXM24226 GalNAcalpha1-3GalNAcbeta1-3(GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C80H144N4O33 0 1690.0064 InChI=1S/C80H144N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(95)84-48(49(94)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-106-78-67(103)65(101)70(53(41-88)110-78)113-79-68(104)66(102)71(54(42-89)111-79)114-80-69(105)74(72(55(43-90)112-80)115-75-57(81-45(3)91)63(99)60(96)50(38-85)107-75)117-77-59(83-47(5)93)73(62(98)52(40-87)109-77)116-76-58(82-46(4)92)64(100)61(97)51(39-86)108-76/h34,36,48-55,57-80,85-90,94,96-105H,6-33,35,37-44H2,1-5H3,(H,81,91)(H,82,92)(H,83,93)(H,84,95)/b36-34+/t48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59?,60-,61-,62-,63+,64+,65+,66+,67?,68?,69?,70+,71-,72-,73+,74+,75-,76+,77-,78+,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BB03 POFKYNLXKRDKJC-ZQQGLSIESA-N MNXM24227 24-Nor-5beta-cholane-3alpha,7beta,23-triol C23H40O3 0 364.5619 InChI=1S/C23H40O3/c1-14(8-11-24)17-4-5-18-21-19(7-10-23(17,18)3)22(2)9-6-16(25)12-15(22)13-20(21)26/h14-21,24-26H,4-13H2,1-3H3/t14-,15+,16-,17-,18+,19+,20+,21+,22+,23-/m1/s1 [H][C@@](C)(CCO)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04060010 AQLBTYPFUGRFQI-KHLWDBHXSA-N MNXM24228 omega-hydroxyoctacosanoic acid C28H55O3 -1 439.735 InChI=1S/C28H56O3/c29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28(30)31/h29H,1-27H2,(H,30,31)/p-1 OCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O chebi:84863 DQDKWDYKDPDWMY-UHFFFAOYSA-M MNXM24229 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601CT00 MNXM24230 12-oxo-5E,8E,10Z-dodecatrienoic acid C12H15O3 -1 207.2462 InChI=1S/C12H16O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h2-5,7,9,11H,1,6,8,10H2,(H,14,15)/p-1/b4-2+,5-3+,9-7- [H]C(=O)\C=C/C=C/C\C=C\CCCC([O-])=O lipidmaps:LMFA01060095 ZRIOISYGDYRQIK-JDNZBGOLSA-M MNXM24231 Galbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0502AO00 MNXM24232 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C107H188N5O51 -1 2360.6411 InChI=1S/C107H189N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(128)112-58(59(125)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-146-101-86(140)84(138)93(68(51-120)154-101)159-103-87(141)95(77(131)63(46-115)149-103)160-99-73(110-56(5)123)81(135)91(66(49-118)152-99)157-104-88(142)96(79(133)69(155-104)53-147-98-72(109-55(4)122)80(134)90(65(48-117)151-98)156-102-85(139)83(137)76(130)62(45-114)148-102)161-100-74(111-57(6)124)82(136)92(67(50-119)153-100)158-105-89(143)97(78(132)64(47-116)150-105)163-107(106(144)145)43-60(126)71(108-54(3)121)94(162-107)75(129)61(127)44-113/h39,41,58-69,71-105,113-120,125-127,129-143H,7-38,40,42-53H2,1-6H3,(H,108,121)(H,109,122)(H,110,123)(H,111,124)(H,112,128)(H,144,145)/p-1/b41-39+/t58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,68?,69?,71+,72?,73?,74?,75+,76-,77-,78-,79-,80+,81+,82+,83-,84+,85?,86?,87?,88?,89?,90+,91+,92+,93+,94?,95-,96-,97-,98+,99-,100+,101+,102-,103-,104-,105-,107-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GC05 XUNPBYPZZBZAJF-FMIRPHCGSA-M MNXM24233 7-undecynoic acid C11H17O2 -1 181.252 InChI=1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3,6-10H2,1H3,(H,12,13)/p-1 CCCC#CCCCCCC([O-])=O lipidmaps:LMFA01030615 HCVQILXMEVXFTC-UHFFFAOYSA-M MNXM24234 NeuAcalpha2-3Galbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C87H156N3O36 -1 1820.1686 InChI=1S/C87H157N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(102)90-53(54(99)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-115-82-71(109)70(108)75(61(49-96)120-82)121-83-72(110)78(67(105)58(46-93)117-83)123-81-64(89-52(4)98)76(66(104)57(45-92)116-81)122-84-73(111)79(68(106)59(47-94)118-84)124-85-74(112)80(69(107)60(48-95)119-85)126-87(86(113)114)43-55(100)63(88-51(3)97)77(125-87)65(103)56(101)44-91/h39,41,53-61,63-85,91-96,99-101,103-112H,5-38,40,42-50H2,1-4H3,(H,88,97)(H,89,98)(H,90,102)(H,113,114)/p-1/b41-39+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65+,66+,67-,68-,69-,70+,71?,72?,73?,74?,75+,76+,77?,78-,79-,80-,81-,82+,83-,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DV06 ZOECKZDZUVVVAU-LQHDZGCHSA-M MNXM24235 2,2,9,9-tetramethyl-undecan-1,10-diol C14H30O2 0 230.3868 InChI=1S/C14H30O2/c1-13(2,12-15)10-8-6-5-7-9-11-14(3,4)16/h15-16H,5-12H2,1-4H3 CC(C)(O)CCCCCCCC(C)(C)CO lipidmaps:LMFA05000017 BEMQUKMAAXMMPR-UHFFFAOYSA-N MNXM24236 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C99H170N5O47 -3 2182.416 InChI=1S/C99H173N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(122)104-56(57(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)51-138-91-79(129)78(128)82(66(49-110)141-91)143-93-81(131)89(151-99(96(136)137)43-59(118)70(101-53(4)113)86(148-99)74(124)62(121)45-106)83(67(50-111)142-93)144-90-72(103-55(6)115)84(75(125)63(46-107)139-90)145-92-80(130)88(76(126)64(47-108)140-92)150-98(95(134)135)42-60(119)71(102-54(5)114)87(149-98)77(127)65(48-109)146-97(94(132)133)41-58(117)69(100-52(3)112)85(147-97)73(123)61(120)44-105/h37,39,56-67,69-93,105-111,116-121,123-131H,7-36,38,40-51H2,1-6H3,(H,100,112)(H,101,113)(H,102,114)(H,103,115)(H,104,122)(H,132,133)(H,134,135)(H,136,137)/p-3/b39-37+/t56-,57+,58?,59?,60?,61+,62+,63?,64?,65+,66?,67?,69+,70+,71+,72?,73+,74+,75-,76-,77+,78+,79?,80?,81?,82+,83-,84+,85?,86?,87?,88-,89+,90-,91+,92-,93-,97+,98-,99-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AW04 CVGZAWQEAYNRQS-VCDKWDGXSA-K MNXM24237 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C101H177N4O45 -1 2167.4864 InChI=1S/C101H178N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(119)105-58(59(116)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-135-95-81(129)79(127)86(66(51-111)142-95)144-98-82(130)90(74(122)62(47-107)138-98)147-93-70(103-56(5)114)77(125)85(65(50-110)140-93)143-97-83(131)91(75(123)63(48-108)137-97)148-94-71(104-57(6)115)89(146-96-80(128)78(126)72(120)54(3)136-96)87(67(52-112)141-94)145-99-84(132)92(76(124)64(49-109)139-99)150-101(100(133)134)45-60(117)69(102-55(4)113)88(149-101)73(121)61(118)46-106/h21-22,41,43,54,58-67,69-99,106-112,116-118,120-132H,7-20,23-40,42,44-53H2,1-6H3,(H,102,113)(H,103,114)(H,104,115)(H,105,119)(H,133,134)/p-1/b22-21-,43-41+/t54?,58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,69+,70?,71?,72+,73+,74-,75-,76-,77+,78?,79+,80-,81?,82?,83?,84?,85+,86+,87+,88?,89+,90-,91-,92-,93-,94-,95+,96+,97-,98-,99-,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EJ08 AKJUMTXLKWCKHN-JRFDTHECSA-M MNXM24238 methyl 11-(3,5-epidioxy-2-ethyl-cyclopentyl)-9-hydroperoxy-10-undecenoate C19H32O6 0 356.4538 InChI=1S/C19H32O6/c1-3-15-16(18-13-17(15)24-25-18)12-11-14(23-21)9-7-5-4-6-8-10-19(20)22-2/h11-12,14-18,21H,3-10,13H2,1-2H3/b12-11+ CCC1C2CC(OO2)C1\C=C\C(CCCCCCCC(=O)OC)OO lipidmaps:LMFA01040053 MJUWCOUUJKOCJT-VAWYXSNFSA-N MNXM24239 7,2',4'-Trihydroxy-3'-methoxyisoflavone C16H11O6 -1 299.2555 InChI=1S/C16H12O6/c1-21-16-12(18)5-4-9(15(16)20)11-7-22-13-6-8(17)2-3-10(13)14(11)19/h2-7,17-18,20H,1H3/p-1 COc1c(O)ccc(c1O)-c1coc2cc([O-])ccc2c1=O lipidmaps:LMPK12050092 IELIPFOSZBGSTN-UHFFFAOYSA-M MNXM24240 poriferastan-3beta-ol C29H52O 0 416.7226 InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1 [H][C@@](C)(CC[C@H](CC)C(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01040127 LGJMUZUPVCAVPU-GJAZBXDESA-N MNXM24241 Delphinidin 3-rutinoside-5-(6-(Z)-p-coumaroylglucoside) C42H46O23 0 918.8008 InChI=1S/C42H46O23/c1-15-29(48)33(52)36(55)40(60-15)59-14-27-32(51)35(54)38(57)42(65-27)63-25-12-20-23(61-39(25)17-8-21(45)30(49)22(46)9-17)10-19(44)11-24(20)62-41-37(56)34(53)31(50)26(64-41)13-58-28(47)7-4-16-2-5-18(43)6-3-16/h2-12,15,26-27,29,31-38,40-42,48,50-57H,13-14H2,1H3,(H4-,43,44,45,46,47,49)/t15?,26?,27?,29-,31+,32+,33?,34-,35-,36-,37?,38?,40+,41+,42+/m0/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(COC(=O)\C=C/c6ccc(O)cc6)[C@@H](O)[C@H](O)C5O)cc([O-])cc4[o+]c3-c3cc(O)c(O)c(O)c3)C(O)[C@@H](O)[C@@H]2O)[C@@H](O)C(O)[C@H]1O lipidmaps:LMPK12010338 XJYKTQOUFOKCDP-DAQBUBFKSA-N MNXM24242 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C72H132N2O27 0 1457.8157 InChI=1S/C72H132N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-52(81)74-46(47(80)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)43-92-69-62(90)59(87)64(50(41-77)97-69)98-72-63(91)67(56(84)49(40-76)95-72)101-68-53(73-45(4)79)66(100-70-60(88)57(85)54(82)44(3)93-70)65(51(42-78)96-68)99-71-61(89)58(86)55(83)48(39-75)94-71/h35,37,44,46-51,53-72,75-78,80,82-91H,5-34,36,38-43H2,1-4H3,(H,73,79)(H,74,81)/b37-35+/t44?,46-,47+,48?,49?,50?,51?,53?,54+,55-,56-,57?,58-,59+,60-,61?,62?,63?,64+,65+,66+,67-,68-,69+,70+,71-,72-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AB04 GNNGMCLOQNJIAV-QFUOYYPFSA-N MNXM24243 N-(5Z,8Z,11Z,14Z-docosatetraenoyl)-ethanolamine C24H41NO2 0 375.5878 InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h8-9,11-12,14-15,17-18,26H,2-7,10,13,16,19-23H2,1H3,(H,25,27)/b9-8-,12-11-,15-14-,18-17- CCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO lipidmaps:LMFA08040021 CPDDSZIDSJTTSS-GKFVBPDJSA-N MNXM24244 4-Hydroxyfurano[2'',3'':6,7]aurone C17H10O4 0 278.2589 InChI=1S/C17H10O4/c18-12-9-13-11(6-7-20-13)17-15(12)16(19)14(21-17)8-10-4-2-1-3-5-10/h1-9,18H Oc1cc2occc2c2OC(=Cc3ccccc3)C(=O)c12 lipidmaps:LMPK12130024 NULUMMBDIFUOPU-UHFFFAOYSA-N MNXM24245 2-(8-[3]-ladderane-octanyl)glycerol C23H40O3 0 364.5619 InChI=1S/C23H40O3/c24-14-17(15-25)26-12-6-4-2-1-3-5-7-16-8-9-20-21(13-16)23-19-11-10-18(19)22(20)23/h16-25H,1-15H2 OCC(CO)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 chebi:132949 GJFCEMOCWVYDKT-UHFFFAOYSA-N MNXM24246 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C99H170N5O48 -3 2198.4154 InChI=1S/C99H173N5O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-67(122)103-55(56(116)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)51-139-91-79(130)78(129)82(65(48-110)142-91)144-93-81(132)89(152-99(96(137)138)42-59(119)71(104-68(123)50-112)87(150-99)77(128)64(47-109)147-97(94(133)134)40-57(117)69(100-52(3)113)85(148-97)73(124)60(120)43-105)83(66(49-111)143-93)145-90-72(102-54(5)115)84(75(126)62(45-107)140-90)146-92-80(131)88(76(127)63(46-108)141-92)151-98(95(135)136)41-58(118)70(101-53(4)114)86(149-98)74(125)61(121)44-106/h36,38,55-66,69-93,105-112,116-121,124-132H,6-35,37,39-51H2,1-5H3,(H,100,113)(H,101,114)(H,102,115)(H,103,122)(H,104,123)(H,133,134)(H,135,136)(H,137,138)/p-3/b38-36+/t55-,56+,57?,58?,59?,60+,61+,62?,63?,64+,65?,66?,69+,70+,71+,72?,73+,74+,75-,76-,77+,78+,79?,80?,81?,82+,83-,84+,85?,86?,87?,88-,89+,90-,91+,92-,93-,97+,98-,99-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BW04 XGDOUYYCRIGYHC-XWVXEPJCSA-K MNXM24247 8,11,14-octadecatriynoic acid C18H23O2 -1 271.3746 InChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,6,9,12-17H2,1H3,(H,19,20)/p-1 CCCC#CCC#CCC#CCCCCCCC([O-])=O lipidmaps:LMFA01030555 PZEZOXBETFWFDN-UHFFFAOYSA-M MNXM24248 Fucalpha1-2Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C87H154N3O36 -1 1818.1527 InChI=1S/C87H155N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-61(101)89-53(54(98)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-115-82-73(111)71(109)75(59(47-94)119-82)121-84-74(112)79(126-87(86(113)114)43-55(99)63(90-62(102)49-96)78(125-87)66(104)56(100)44-91)76(60(48-95)120-84)122-81-64(88-52(4)97)77(68(106)58(46-93)117-81)123-85-80(70(108)67(105)57(45-92)118-85)124-83-72(110)69(107)65(103)51(3)116-83/h19-20,39,41,51,53-60,63-85,91-96,98-100,103-112H,5-18,21-38,40,42-50H2,1-4H3,(H,88,97)(H,89,101)(H,90,102)(H,113,114)/p-1/b20-19-,41-39+/t51?,53-,54+,55?,56+,57?,58?,59?,60?,63+,64?,65+,66+,67-,68-,69?,70-,71+,72-,73?,74?,75+,76-,77+,78?,79+,80?,81-,82+,83+,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CN08 XBFRBJQGXRVTII-NHRLZCRASA-M MNXM24249 Galbeta1-4GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C84H153N3O33 0 1733.1139 InChI=1S/C84H153N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(97)87-52(53(96)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-109-81-71(106)69(104)75(58(47-92)114-81)117-84-73(108)78(76(59(48-93)115-84)118-79-61(85-50(3)94)66(101)63(98)54(43-88)110-79)120-83-72(107)77(65(100)56(45-90)112-83)119-80-62(86-51(4)95)67(102)74(57(46-91)113-80)116-82-70(105)68(103)64(99)55(44-89)111-82/h39,41,52-59,61-84,88-93,96,98-108H,5-38,40,42-49H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/b41-39+/t52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63-,64-,65-,66+,67+,68-,69+,70?,71?,72?,73?,74+,75+,76-,77-,78+,79-,80-,81+,82-,83+,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DQ06 GMWOROLMNZSBRK-JXALPVJASA-N MNXM24250 5,7,2'-Trihydroxy-6'-methoxyflavone C16H11O6 -1 299.2555 InChI=1S/C16H12O6/c1-21-12-4-2-3-9(18)16(12)14-7-11(20)15-10(19)5-8(17)6-13(15)22-14/h2-7,17-19H,1H3/p-1 COc1cccc(O)c1-c1cc(=O)c2c(O)cc([O-])cc2o1 lipidmaps:LMPK12110127 DXCJDOXICXPVHQ-UHFFFAOYSA-M MNXM24251 methyl 9,11-epidioxy-12,15-dihydroperoxy-5,7,13-eicosatrienoate C21H34O8 0 414.4899 InChI=1S/C21H34O8/c1-3-4-8-11-17(26-23)14-15-19(27-24)20-16-18(28-29-20)12-9-6-5-7-10-13-21(22)25-2/h5-6,9,12,14-15,17-20,23-24H,3-4,7-8,10-11,13,16H2,1-2H3/b6-5+,12-9+,15-14+ CCCCCC(OO)\C=C\C(OO)C1CC(OO1)\C=C\C=C\CCCC(=O)OC lipidmaps:LMFA03050013 PHFOFPDSQPMIQP-XUZYXDFQSA-N MNXM24252 5-hydroxy-tetradecanoic acid C14H27O3 -1 243.3629 InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-10-13(15)11-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 CCCCCCCCCC(O)CCCC([O-])=O lipidmaps:LMFA01050176 RIOQEURNPLKGHG-UHFFFAOYSA-M MNXM24253 GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C100H178N2O48 0 2176.4679 InChI=1S/C100H178N2O48/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(114)102-53(54(113)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)51-133-93-76(125)74(123)84(62(49-110)141-93)143-94-77(126)75(124)85(63(50-111)142-94)144-95-79(128)87(68(117)57(44-105)135-95)146-97-81(130)89(70(119)59(46-107)137-97)148-99-83(132)91(72(121)61(48-109)139-99)150-100-82(131)90(71(120)60(47-108)140-100)149-98-80(129)88(69(118)58(45-106)138-98)147-96-78(127)86(67(116)56(43-104)136-96)145-92-65(101-52(3)112)73(122)66(115)55(42-103)134-92/h18-19,38,40,53-63,65-100,103-111,113,115-132H,4-17,20-37,39,41-51H2,1-3H3,(H,101,112)(H,102,114)/b19-18-,40-38+/t53-,54+,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76?,77?,78?,79?,80?,81?,82?,83?,84+,85-,86-,87-,88-,89-,90-,91-,92-,93+,94-,95-,96+,97+,98+,99+,100+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9NC(C)=O)C8O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AZ08 GGCPXLYRELUFML-WWAGHNEDSA-N MNXM24254 5,7,4'-Trihydroxyflavanone 4'-O-rutinoside C27H32O14 0 580.5346 InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-4-2-11(3-5-13)16-8-15(30)19-14(29)6-12(28)7-17(19)40-16/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10?,16?,18-,20+,21-,22?,23?,24+,25?,26-,27-/m1/s1 CC1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3)C3CC(=O)c4c(O)cc(O)cc4O3)C(O)C(O)[C@@H]2O)[C@@H](O)C(O)[C@H]1O lipidmaps:LMPK12140251 RJPMXEPQESULBJ-YZWXTBDSSA-N MNXM24255 3',5'-Dihydroxy-2',4',6'-trimethoxydihydrochalcone C18H20O6 0 332.3478 InChI=1S/C18H20O6/c1-22-16-13(12(19)10-9-11-7-5-4-6-8-11)17(23-2)15(21)18(24-3)14(16)20/h4-8,20-21H,9-10H2,1-3H3 COc1c(O)c(OC)c(C(=O)CCc2ccccc2)c(OC)c1O lipidmaps:LMPK12120564 SUSGJBHGRXXLLU-UHFFFAOYSA-N MNXM24256 Malvidin 3-O-(6-O-(4-O-malonyl-alpha-rhamnopyranosyl)-beta-glucopyranoside)-5-O-beta-glucopyranoside C38H45O24 -1 885.75 InChI=1S/C38H46O24/c1-12-34(62-24(43)9-23(41)42)30(49)33(52)36(56-12)55-11-22-27(46)29(48)32(51)38(61-22)59-20-8-15-16(57-35(20)13-4-18(53-2)25(44)19(5-13)54-3)6-14(40)7-17(15)58-37-31(50)28(47)26(45)21(10-39)60-37/h4-8,12,21-22,26-34,36-39,45-52H,9-11H2,1-3H3,(H2-,40,41,42,44)/p-1/t12?,21?,22-,26-,27-,28+,29?,30?,31?,32?,33+,34+,36-,37-,38-/m1/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2OC(C)[C@H](OC(=O)CC([O-])=O)C(O)[C@@H]2O)[C@@H](O)C(O)C1O lipidmaps:LMPK12010398 HVQCUCVOZXRGOG-MJNDGJKESA-M MNXM24257 Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C78H141N3O33 0 1648.9544 InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(90)81-46(47(89)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-103-75-67(101)64(98)71(52(41-86)109-75)113-78-68(102)72(114-74-56(80-45(4)88)61(95)70(51(40-85)108-74)112-77-66(100)63(97)58(92)49(38-83)106-77)59(93)53(110-78)43-104-73-55(79-44(3)87)60(94)69(50(39-84)107-73)111-76-65(99)62(96)57(91)48(37-82)105-76/h33,35,46-53,55-78,82-86,89,91-102H,5-32,34,36-43H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b35-33+/t46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57-,58-,59-,60+,61+,62-,63-,64+,65?,66?,67?,68?,69+,70+,71+,72-,73+,74-,75+,76-,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EJ03 SVSKRWDNZLUBOJ-MWICCOHDSA-N MNXM24258 7beta-Hydroxy-12-oxo-5alpha-cholan-24-oic Acid C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010167 DXDVRSMVCCEPOO-PDYFDKKTSA-M MNXM24259 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C85H151N4O36 -1 1805.1142 InChI=1S/C85H152N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(100)89-51(52(97)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)45-114-81-73(110)71(108)76(57(44-93)119-81)123-83-74(111)78(67(104)58(120-83)46-115-79-62(87-49(4)95)68(105)65(102)55(42-91)117-79)124-80-63(88-50(5)96)69(106)75(56(43-92)118-80)122-82-72(109)70(107)66(103)59(121-82)47-116-85(84(112)113)40-53(98)61(86-48(3)94)77(125-85)64(101)54(99)41-90/h36,38,51-59,61-83,90-93,97-99,101-111H,6-35,37,39-47H2,1-5H3,(H,86,94)(H,87,95)(H,88,96)(H,89,100)(H,112,113)/p-1/b38-36+/t51-,52+,53?,54+,55?,56?,57?,58?,59?,61+,62?,63?,64+,65+,66-,67-,68+,69+,70-,71+,72?,73?,74?,75+,76+,77?,78-,79+,80-,81+,82-,83-,85+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FD04 RAOFKHPYSZMXRJ-HMQBZZSQSA-M MNXM24260 24Z-ethylidene-cholest-5-en-3beta-yl beta-D-glucopyranoside C35H58O6 0 574.8314 InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h7,10,20-21,24-33,36-39H,8-9,11-19H2,1-6H3/b22-7-/t21-,24+,25+,26-,27+,28+,29?,30-,31?,32?,33-,34+,35-/m1/s1 [H][C@@]12CC[C@H]([C@H](C)CC\C(=C\C)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)O[C@@H]1OC(CO)[C@@H](O)C(O)C1O lipidmaps:LMST01040199 FHEBKVQDISXEGI-CTOJMSOTSA-N MNXM24261 (22E)-1alpha,3beta-Dihydroxychola-5,16,22-trien-24-oic Acid C24H33O4 -1 385.517 InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h4-5,7,9,14,16-17,19-21,25-26H,6,8,10-13H2,1-3H3,(H,27,28)/p-1/b9-4+/t14-,16-,17+,19+,20+,21+,23-,24+/m1/s1 [H][C@@](C)(\C=C\C([O-])=O)C1=CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010342 QKMUYLAFPCTBBC-GYMAPVEQSA-M MNXM24263 Fucalpha1-2Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C81H144N3O36 -1 1736.0091 InChI=1S/C81H145N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-55(95)83-47(48(92)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)44-109-76-67(105)65(103)69(53(41-88)113-76)115-78-68(106)73(120-81(80(107)108)37-49(93)57(84-56(96)43-90)72(119-81)60(98)50(94)38-85)70(54(42-89)114-78)116-75-58(82-46(4)91)71(62(100)52(40-87)111-75)117-79-74(64(102)61(99)51(39-86)112-79)118-77-66(104)63(101)59(97)45(3)110-77/h33,35,45,47-54,57-79,85-90,92-94,97-106H,5-32,34,36-44H2,1-4H3,(H,82,91)(H,83,95)(H,84,96)(H,107,108)/p-1/b35-33+/t45?,47-,48+,49?,50+,51?,52?,53?,54?,57+,58?,59+,60+,61-,62-,63?,64-,65+,66-,67?,68?,69+,70-,71+,72?,73+,74?,75-,76+,77+,78-,79-,81-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CN03 AFHAWBZMLWOMNC-HVRDUUKRSA-M MNXM24264 1-acyl-3-O-beta-D-galactosyl-sn-glycerol C10H17O9R 0 [H][C@](O)(CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)COC(*)=O lipidmaps:LMGL0401AA00 MNXM24265 5,2',6'-Trihydroxy-7-methoxyflavone C16H11O6 -1 299.2555 InChI=1S/C16H12O6/c1-21-8-5-11(19)16-12(20)7-14(22-13(16)6-8)15-9(17)3-2-4-10(15)18/h2-7,17-19H,1H3/p-1 COc1cc([O-])c2c(c1)oc(cc2=O)-c1c(O)cccc1O lipidmaps:LMPK12110135 UAAZSBRHWYSPEI-UHFFFAOYSA-M MNXM24266 2beta,3beta-Dihydroxy-6-oxo-5alpha-cholan-24-oic Acid C24H37O5 -1 405.5481 InChI=1S/C24H38O5/c1-13(4-7-22(28)29)15-5-6-16-14-10-19(25)18-11-20(26)21(27)12-24(18,3)17(14)8-9-23(15,16)2/h13-18,20-21,26-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16+,17+,18-,20-,21+,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010172 JHRTZPAZZAJUCF-UKQTYHSRSA-M MNXM24267 5-Carboxypyranocyanidin 3-O-beta-glucopyranoside C24H19O13 -1 515.4004 InChI=1S/C24H20O13/c25-7-16-18(29)19(30)20(31)24(36-16)37-22-10-6-15(23(32)33)34-13-4-9(26)5-14(17(10)13)35-21(22)8-1-2-11(27)12(28)3-8/h1-6,16,18-20,24-25,29-31H,7H2,(H3-,26,27,28,32,33)/p-1/t16-,18-,19?,20?,24+/m1/s1 OC[C@H]1O[C@@H](Oc2c([o+]c3cc([O-])cc4oc(cc2c34)C([O-])=O)-c2ccc(O)c(O)c2)C(O)C(O)[C@@H]1O lipidmaps:LMPK12010432 DTHNDBFHAFORNZ-BGRIOBNKSA-M MNXM24269 5Z,8Z,14Z-Eicosatrien-11-ynoic acid C20H29O2 -1 301.4436 InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b7-6-,13-12-,16-15- CCCCC\C=C/CC#CC\C=C/C\C=C/CCCC([O-])=O lipidmaps:LMFA01030693 VGCBBIXUNNBXPC-IJJPYCETSA-M MNXM24270 NeuGcalpha2-8NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C82H142N4O41 -2 1840.0082 InChI=1S/C82H144N4O41/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-45(96)44(84-54(100)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)42-116-76-66(109)65(108)70(53(39-92)120-76)122-77-67(110)73(61(104)49(35-88)117-77)123-75-59(83-43(3)95)64(107)69(52(38-91)119-75)121-78-68(111)74(62(105)50(36-89)118-78)127-82(80(114)115)33-47(98)58(86-56(102)41-94)72(126-82)63(106)51(37-90)124-81(79(112)113)32-46(97)57(85-55(101)40-93)71(125-81)60(103)48(99)34-87/h28,30,44-53,57-78,87-94,96-99,103-111H,4-27,29,31-42H2,1-3H3,(H,83,95)(H,84,100)(H,85,101)(H,86,102)(H,112,113)(H,114,115)/p-2/b30-28+/t44-,45+,46?,47?,48+,49?,50?,51+,52?,53?,57+,58+,59?,60+,61-,62-,63+,64+,65+,66?,67?,68?,69+,70+,71?,72?,73-,74-,75-,76+,77-,78-,81+,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FG01 GWOLYNROTKITNS-TYJYCZEISA-L MNXM24271 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601DQ00 MNXM24273 KDNalpha2-3Galbeta1-3GalNAcbeta1-4(KDNalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C84H148N2O39 -2 1810.065 InChI=1S/C84H150N2O39/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-58(99)86-48(49(94)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)46-114-78-67(107)66(106)70(56(44-91)117-78)119-80-69(109)76(125-84(82(112)113)39-51(96)61(101)74(123-84)63(103)53(98)41-88)71(57(45-92)118-80)120-77-59(85-47(3)93)72(64(104)54(42-89)115-77)121-79-68(108)75(65(105)55(43-90)116-79)124-83(81(110)111)38-50(95)60(100)73(122-83)62(102)52(97)40-87/h34,36,48-57,59-80,87-92,94-98,100-109H,4-33,35,37-46H2,1-3H3,(H,85,93)(H,86,99)(H,110,111)(H,112,113)/p-2/b36-34+/t48-,49+,50?,51?,52+,53+,54?,55?,56?,57?,59?,60+,61+,62+,63+,64-,65-,66+,67?,68?,69?,70+,71-,72+,73?,74?,75-,76+,77-,78+,79-,80-,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DE04 IAAOUHUMPFSUIK-XXISJRMSSA-L MNXM24274 15-hydroxy-heneicosanoic acid C21H41O3 -1 341.549 InChI=1S/C21H42O3/c1-2-3-4-14-17-20(22)18-15-12-10-8-6-5-7-9-11-13-16-19-21(23)24/h20,22H,2-19H2,1H3,(H,23,24)/p-1 CCCCCCC(O)CCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01050208 QOHOPIAGXYYWBQ-UHFFFAOYSA-M MNXM24276 KDNalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C88H153N3O39 -2 1877.1542 InChI=1S/C88H155N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-62(105)91-52(53(100)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)49-119-82-71(112)70(111)74(60(47-96)122-82)124-84-73(114)80(130-87(85(115)116)41-54(101)63(89-50(3)98)77(127-87)66(107)56(103)43-92)75(61(48-97)123-84)125-81-64(90-51(4)99)76(68(109)58(45-94)120-81)126-83-72(113)79(69(110)59(46-95)121-83)129-88(86(117)118)42-55(102)65(106)78(128-88)67(108)57(104)44-93/h19-20,37,39,52-61,63-84,92-97,100-104,106-114H,5-18,21-36,38,40-49H2,1-4H3,(H,89,98)(H,90,99)(H,91,105)(H,115,116)(H,117,118)/p-2/b20-19-,39-37+/t52-,53+,54?,55?,56+,57+,58?,59?,60?,61?,63+,64?,65+,66+,67+,68-,69-,70+,71?,72?,73?,74+,75-,76+,77?,78?,79-,80+,81-,82+,83-,84-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CB07 HGMDMNZCNJTQPQ-YGWHUCTHSA-L MNXM24277 3-iodo-hexadecanoic acid C16H30IO2 -1 381.3132 InChI=1S/C16H31IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15H,2-14H2,1H3,(H,18,19)/p-1 CCCCCCCCCCCCCC(I)CC([O-])=O lipidmaps:LMFA01090038 NCMJGOFMXHKQDT-UHFFFAOYSA-M MNXM24278 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3(Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C96H170N4O47 0 2132.3756 InChI=1S/C96H170N4O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(112)100-50(51(111)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-130-91-78(127)75(124)81(58(43-107)139-91)141-94-79(128)85(70(119)57(42-106)137-94)145-89-62(98-48(5)109)83(68(117)55(40-104)134-89)143-95-80(129)86(71(120)59(140-95)45-131-88-61(97-47(4)108)82(67(116)54(39-103)133-88)142-93-77(126)73(122)65(114)52(37-101)136-93)146-90-63(99-49(6)110)84(69(118)56(41-105)135-90)144-96-87(74(123)66(115)53(38-102)138-96)147-92-76(125)72(121)64(113)46(3)132-92/h33,35,46,50-59,61-96,101-107,111,113-129H,7-32,34,36-45H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/b35-33+/t46?,50-,51+,52?,53?,54?,55?,56?,57?,58?,59?,61?,62?,63?,64+,65-,66-,67+,68+,69+,70-,71-,72?,73-,74-,75+,76-,77?,78?,79?,80?,81+,82+,83+,84+,85-,86-,87?,88+,89-,90-,91+,92+,93-,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AY02 NPACAEKAVWIYTC-SNCOTKLOSA-N MNXM24279 KDNalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C55H100NO21 -1 1111.3771 InChI=1S/C55H101NO21/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(60)36(56-42(63)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-72-52-47(68)46(67)49(41(34-59)74-52)75-53-48(69)51(45(66)40(33-58)73-53)77-55(54(70)71)31-38(61)43(64)50(76-55)44(65)39(62)32-57/h27,29,36-41,43-53,57-62,64-69H,3-26,28,30-35H2,1-2H3,(H,56,63)(H,70,71)/p-1/b29-27+/t36-,37+,38?,39+,40?,41?,43+,44+,45-,46+,47?,48?,49+,50?,51-,52+,53-,55-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DH01 XQWVGTPZZZDAJD-DOXSAVFCSA-M MNXM24280 KDNalpha2-3Galbeta1-3(KDNalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C84H148N2O39 -2 1810.065 InChI=1S/C84H150N2O39/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-58(98)86-48(49(93)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)45-114-78-68(107)66(105)72(55(43-90)117-78)121-79-69(108)67(106)71(56(44-91)118-79)120-77-59(85-47(3)92)73(65(104)57(119-77)46-115-83(81(110)111)38-50(94)60(99)74(123-83)62(101)52(96)40-87)122-80-70(109)76(64(103)54(42-89)116-80)125-84(82(112)113)39-51(95)61(100)75(124-84)63(102)53(97)41-88/h34,36,48-57,59-80,87-91,93-97,99-109H,4-33,35,37-46H2,1-3H3,(H,85,92)(H,86,98)(H,110,111)(H,112,113)/p-2/b36-34+/t48-,49+,50?,51?,52+,53+,54?,55?,56?,57?,59?,60+,61+,62+,63+,64-,65-,66+,67+,68?,69?,70?,71-,72+,73+,74?,75?,76-,77-,78+,79-,80-,83+,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DI04 QQNKAXQIWJKNRU-QVLKBSFESA-L MNXM24281 8,8-Dimethyl-2-phenyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one C20H16O3 0 304.3392 InChI=1S/C20H16O3/c1-20(2)11-10-15-17(23-20)9-8-14-16(21)12-18(22-19(14)15)13-6-4-3-5-7-13/h3-12H,1-2H3 CC1(C)Oc2ccc3c(oc(cc3=O)-c3ccccc3)c2C=C1 lipidmaps:LMPK12110020 RBKWJAHRWPDNPM-UHFFFAOYSA-N MNXM24282 24-methylene-5alpha-cholestan-3alpha,12alpha,16alpha-triol C28H48O3 0 432.6789 InChI=1S/C28H48O3/c1-16(2)17(3)7-8-18(4)26-24(30)14-23-21-10-9-19-13-20(29)11-12-27(19,5)22(21)15-25(31)28(23,26)6/h16,18-26,29-31H,3,7-15H2,1-2,4-6H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27+,28-/m1/s1 [H][C@@](C)(CCC(=C)C(C)C)[C@@]1([H])[C@H](O)C[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST01031089 TXNNVGFGCZGHTJ-MRJHAOBPSA-N MNXM24284 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C86H155N3O37 0 1823.1488 InChI=1S/C86H155N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(99)89-50(51(98)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-113-82-71(110)67(106)75(55(43-93)119-82)122-85-72(111)68(107)74(56(44-94)120-85)121-80-59(87-48(4)96)77(63(102)53(41-91)115-80)124-86-73(112)79(64(103)54(42-92)117-86)126-81-60(88-49(5)97)78(125-83-69(108)65(104)61(100)47(3)114-83)76(57(45-95)118-81)123-84-70(109)66(105)62(101)52(40-90)116-84/h36,38,47,50-57,59-86,90-95,98,100-112H,6-35,37,39-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,99)/b38-36+/t47?,50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61+,62-,63-,64-,65?,66-,67+,68+,69-,70?,71?,72?,73?,74-,75+,76+,77+,78+,79-,80-,81-,82+,83+,84-,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AH04 GFMBCRSJUUZSHF-GWHPBKAISA-N MNXM24285 Galalpha1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C96H166N4O44 -2 2080.3467 InChI=1S/C96H168N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-66(115)100-55(56(111)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)51-131-89-78(124)76(122)81(64(49-106)135-89)137-92-80(126)87(144-96(94(129)130)43-58(113)68(98-53(4)109)85(143-96)74(120)63(48-105)141-95(93(127)128)42-57(112)67(97-52(3)108)84(142-95)70(116)59(114)44-101)82(65(50-107)136-92)138-88-69(99-54(5)110)83(72(118)61(46-103)132-88)139-91-79(125)86(73(119)62(47-104)134-91)140-90-77(123)75(121)71(117)60(45-102)133-90/h20-21,38,40,55-65,67-92,101-107,111-114,116-126H,6-19,22-37,39,41-51H2,1-5H3,(H,97,108)(H,98,109)(H,99,110)(H,100,115)(H,127,128)(H,129,130)/p-2/b21-20-,40-38+/t55-,56+,57?,58?,59+,60?,61?,62?,63+,64?,65?,67+,68+,69?,70+,71-,72-,73-,74+,75-,76+,77?,78?,79?,80?,81+,82-,83+,84?,85?,86-,87+,88-,89+,90+,91-,92-,95+,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BH07 HFFJKJMVDHSBCR-UOMAJQTGSA-L MNXM24286 Galbeta1-4GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C82H149N3O33 0 1705.0608 InChI=1S/C82H149N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-69(104)66(101)74(56(45-90)112-79)116-81-70(105)67(102)73(57(46-91)113-81)114-78-60(84-49(4)93)75(62(97)53(42-87)108-78)117-82-71(106)76(63(98)54(43-88)110-82)118-77-59(83-48(3)92)64(99)72(55(44-89)111-77)115-80-68(103)65(100)61(96)52(41-86)109-80/h37,39,50-57,59-82,86-91,94,96-106H,5-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64+,65-,66+,67+,68?,69?,70?,71?,72-,73-,74+,75+,76-,77-,78-,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AD05 ARVVRGJXJFICOB-JIHUQOPRSA-N MNXM24287 2E,7E-decadienoic acid C10H15O2 -1 167.2254 InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h3-4,8-9H,2,5-7H2,1H3,(H,11,12)/p-1/b4-3+,9-8+ CC\C=C\CCC\C=C\C([O-])=O lipidmaps:LMFA01030202 TYZLUUUDJFCVAL-DDJGDYJSSA-M MNXM24288 (2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside) C30H28O13 0 596.5355 InChI=1S/C30H28O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-27(37)28(38)29(39)30(43-24)42-22-9-15(4-7-18(22)33)21-12-20(35)26-19(34)10-17(32)11-23(26)41-21/h1-11,21,24,27-34,37-39H,12-13H2/b8-3+/t21-,24?,27+,28-,29?,30+/m0/s1 O[C@@H]1C(COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc(ccc2O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)C(O)[C@H]1O lipidmaps:LMPK12140376 BPWQQRVJKWQVQP-WXWPVEPQSA-N MNXM24289 2',4',6'-Trihydroxy-4-methoxychalcone C16H13O5 -1 285.272 InChI=1S/C16H14O5/c1-21-12-5-2-10(3-6-12)4-7-13(18)16-14(19)8-11(17)9-15(16)20/h2-9,17,19-20H,1H3/p-1/b7-4+ COc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2[O-])cc1 lipidmaps:LMPK12120265 DGUBZDXYXXUHTJ-QPJJXVBHSA-M MNXM24290 Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C86H154N4O38 0 1852.147 InChI=1S/C86H154N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(101)90-49(50(100)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-115-83-72(112)70(110)77(56(43-96)122-83)126-85-73(113)78(64(104)53(40-93)119-85)127-81-61(89-48(5)99)68(108)76(55(42-95)121-81)125-86-74(114)79(65(105)57(123-86)45-116-80-59(87-46(3)97)66(106)62(102)51(38-91)117-80)128-82-60(88-47(4)98)67(107)75(54(41-94)120-82)124-84-71(111)69(109)63(103)52(39-92)118-84/h34,36,49-57,59-86,91-96,100,102-114H,6-33,35,37-45H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,101)/b36-34+/t49-,50+,51?,52?,53?,54?,55?,56?,57?,59?,60?,61?,62+,63-,64-,65-,66+,67+,68+,69-,70+,71?,72?,73?,74?,75+,76+,77+,78-,79-,80+,81-,82-,83+,84-,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AN03 WJMTZGTVUZOUTF-YZHOYRCSSA-N MNXM24291 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C75H136N3O26 -1 1495.8874 InChI=1S/C75H137N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(88)78-51(52(85)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-97-72-65(93)64(92)67(56(46-81)99-72)101-73-66(94)70(68(57(47-82)100-73)102-71-60(77-50(4)84)63(91)62(90)55(45-80)98-71)104-75(74(95)96)43-53(86)59(76-49(3)83)69(103-75)61(89)54(87)44-79/h39,41,51-57,59-73,79-82,85-87,89-94H,5-38,40,42-48H2,1-4H3,(H,76,83)(H,77,84)(H,78,88)(H,95,96)/p-1/b41-39+/t51-,52+,53?,54+,55?,56?,57?,59+,60?,61+,62-,63+,64+,65?,66?,67+,68-,69?,70+,71-,72+,73-,75-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AM06 MSUCTRZPJLOZLE-WFSNTJFJSA-M MNXM24292 9Z-Octadecene-12,14-diynoic acid C18H25O2 -1 273.3904 InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-3,8,11-17H2,1H3,(H,19,20)/p-1/b10-9- CCCC#CC#CC\C=C/CCCCCCCC([O-])=O lipidmaps:LMFA01030739 FCCQJXSEMADYEB-KTKRTIGZSA-M MNXM24293 9E-Tetradecen-1-ol C14H28O 0 212.3715 InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,15H,2-4,7-14H2,1H3/b6-5+ CCCC\C=C\CCCCCCCCO lipidmaps:LMFA05000177 GSAAJQNJNPBBSX-AATRIKPKSA-N MNXM24294 (22E)-12alpha-Hydroxy-3-oxochola-1,4,22-trien-24-oic Acid C24H31O4 -1 383.5011 InChI=1S/C24H32O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h4,9-12,14,17-21,26H,5-8,13H2,1-3H3,(H,27,28)/p-1/b9-4+/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1 [H][C@@](C)(\C=C\C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010407 NFZQJIVASWKOGO-JMAHDSSHSA-M MNXM24295 5,7,4'-Trihydroxyflavanone 7-O-galactosylglucoside C27H32O15 0 596.534 InChI=1S/C27H32O15/c28-8-17-20(33)21(34)23(36)27(40-17)42-25-18(9-29)41-26(24(37)22(25)35)38-12-5-13(31)19-14(32)7-15(39-16(19)6-12)10-1-3-11(30)4-2-10/h1-6,15,17-18,20-31,33-37H,7-9H2 OCC1OC(OC2C(O)C(O)C(Oc3cc(O)c4C(=O)CC(Oc4c3)c3ccc(O)cc3)OC2CO)C(O)C(O)C1O lipidmaps:LMPK12140250 HMOGGANVPFSRNU-UHFFFAOYSA-N MNXM24296 GlcNAcbeta1-4Manbeta1-4Glcbeta-Cer(d18:1/18:0) C56H104N2O18 0 1093.4276 InChI=1S/C56H104N2O18/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(64)58-39(40(63)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-71-55-50(69)48(67)53(42(35-60)73-55)76-56-51(70)49(68)52(43(36-61)74-56)75-54-45(57-38(3)62)47(66)46(65)41(34-59)72-54/h30,32,39-43,45-56,59-61,63,65-70H,4-29,31,33-37H2,1-3H3,(H,57,62)(H,58,64)/b32-30+/t39-,40+,41?,42?,43?,45?,46+,47+,48+,49+,50?,51?,52+,53+,54-,55+,56-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0508AA02 FOCMISOLVPZNSV-ZGKGZDRLSA-N MNXM24297 trans-Tetradec-2-enoyl-[acp] C14H25OSR 0 CCCCCCCCCCC\C=C\C(=O)S[*] chebi:10735 MNXM24298 Pelargonidin 3-O-[2-O-beta-D-glucopyranosyl-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside) C42H46O22 0 902.8014 InChI=1S/C42H46O22/c43-14-26-30(49)33(52)36(55)40(61-26)59-24-12-21(47)11-23-22(24)13-25(38(58-23)18-4-8-20(46)9-5-18)60-42-39(64-41-37(56)34(53)31(50)27(15-44)62-41)35(54)32(51)28(63-42)16-57-29(48)10-3-17-1-6-19(45)7-2-17/h1-13,26-28,30-37,39-44,49-56H,14-16H2,(H2-,45,46,47,48)/t26?,27?,28?,30-,31-,32-,33+,34+,35+,36?,37?,39?,40-,41+,42-/m1/s1 OCC1O[C@@H](OC2[C@@H](O)[C@H](O)C(COC(=O)\C=C\c3ccc(O)cc3)O[C@H]2Oc2cc3c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc([O-])cc3[o+]c2-c2ccc(O)cc2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010074 ABHFLYVGOLPRKB-RXVHAPBTSA-N MNXM24299 Galbeta1-4GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C82H147N3O33 0 1703.0449 InChI=1S/C82H147N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-69(104)67(102)73(56(45-90)112-79)115-82-71(106)76(74(57(46-91)113-82)116-77-59(83-48(3)92)64(99)61(96)52(41-86)108-77)118-81-70(105)75(63(98)54(43-88)110-81)117-78-60(84-49(4)93)65(100)72(55(44-89)111-78)114-80-68(103)66(101)62(97)53(42-87)109-80/h19-20,37,39,50-57,59-82,86-91,94,96-106H,5-18,21-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b20-19-,39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64+,65+,66-,67+,68?,69?,70?,71?,72+,73+,74-,75-,76+,77-,78-,79+,80-,81+,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DQ07 WDNSZVWACFVNFK-GATUXTRMSA-N MNXM24300 GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C68H126N2O23 0 1339.7276 InChI=1S/C68H126N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-59(83)58(82)62(51(43-74)90-66)91-67-61(85)64(56(80)50(42-73)88-67)93-68-60(84)63(55(79)49(41-72)89-68)92-65-53(69-45(3)75)57(81)54(78)48(40-71)87-65/h36,38,46-51,53-68,71-74,76,78-85H,4-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b38-36+/t46-,47+,48?,49?,50?,51?,53?,54-,55-,56-,57+,58+,59?,60?,61?,62+,63-,64-,65-,66+,67-,68+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DA05 YVMIKTOHQQXDMG-SXZWHCSUSA-N MNXM24301 7-chloro-2E-heptenoic acid C7H10ClO2 -1 161.607 InChI=1S/C7H11ClO2/c8-6-4-2-1-3-5-7(9)10/h3,5H,1-2,4,6H2,(H,9,10)/p-1/b5-3+ [O-]C(=O)\C=C\CCCCCl lipidmaps:LMFA01090024 DFRVTLVIAOJPQP-HWKANZROSA-M MNXM24302 18-methylicosanoic acid C21H41O2 -1 325.5496 InChI=1S/C21H42O2/c1-3-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(22)23/h20H,3-19H2,1-2H3,(H,22,23)/p-1 CCC(C)CCCCCCCCCCCCCCCCC([O-])=O chebi:84877 WSRCOZWDQPJAQT-UHFFFAOYSA-M MNXM24303 Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C94H169N3O41 0 1997.3432 InChI=1S/C94H169N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(107)97-54(55(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-123-89-77(120)74(117)81(60(47-102)131-89)133-93-78(121)84(68(111)57(44-99)127-93)136-87-63(95-52(5)104)70(113)80(59(46-101)129-87)132-92-79(122)85(69(112)58(45-100)126-92)137-88-64(96-53(6)105)83(135-90-75(118)71(114)65(108)50(3)124-90)82(61(48-103)130-88)134-94-86(73(116)67(110)56(43-98)128-94)138-91-76(119)72(115)66(109)51(4)125-91/h39,41,50-51,54-61,63-94,98-103,106,108-122H,7-38,40,42-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b41-39+/t50?,51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66+,67-,68-,69-,70+,71?,72?,73-,74+,75-,76-,77?,78?,79?,80+,81+,82+,83+,84-,85-,86?,87-,88-,89+,90+,91+,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AZ05 VFEGQRQZFDZXLU-BBXMPZTGSA-N MNXM24304 Peonidin 3-[2-(xylosyl)galactoside] C27H30O15 0 594.5181 InChI=1S/C27H30O15/c1-37-17-4-10(2-3-13(17)30)24-18(7-12-14(31)5-11(29)6-16(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/t15-,19?,20+,21+,22+,23?,25?,26+,27-/m1/s1 COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O[C@@H]1OC[C@@H](O)[C@H](O)C1O lipidmaps:LMPK12010231 PYUGATAPBPHGFK-FDYPQBHDSA-N MNXM24305 12alpha-Hydroxy-3-oxochola-1,4-dien-24-oic Acid C24H33O4 -1 385.517 InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h10-12,14,17-21,26H,4-9,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010243 ZGKQPTQJUVPUIX-QUPGBHKMSA-M MNXM24306 3-Oxo-5beta,14beta-chol-8-en-24-oic Acid C24H35O3 -1 371.5334 InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,19-20H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,19-,20-,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@@]1([H])CC3 lipidmaps:LMST04010408 WISDZOWIDKBWMI-GZDJDJCPSA-M MNXM24307 Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(2-O-(tartaryl)malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside] C58H56O36 -2 1329.0447 InChI=1S/C58H58O36/c59-17-34-42(72)46(76)52(92-38(68)8-4-21-2-6-26(61)29(64)10-21)58(89-34)94-53-47(77)44(74)36(19-85-39(69)16-40(70)93-51(55(82)83)49(79)54(80)81)91-57(53)88-33-15-24-27(62)13-23(14-32(24)87-50(33)22-11-30(65)41(71)31(66)12-22)86-56-48(78)45(75)43(73)35(90-56)18-84-37(67)7-3-20-1-5-25(60)28(63)9-20/h1-15,34-36,42-49,51-53,56-59,72-79H,16-19H2,(H9-,60,61,62,63,64,65,66,67,68,71,80,81,82,83)/p-2/t34?,35?,36?,42-,43-,44+,45+,46+,47+,48?,49?,51?,52?,53?,56-,57-,58+/m1/s1 OCC1O[C@@H](OC2[C@H](Oc3cc4c([O-])cc(O[C@@H]5OC(COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)C5O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)OC(COC(=O)CC(=O)OC(C(O)C([O-])=O)C([O-])=O)[C@H](O)[C@@H]2O)C(OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010270 QSILDJSBWRMWKU-MEAGNHGISA-L MNXM24308 Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C90H160N4O43 0 1986.2344 InChI=1S/C90H160N4O43/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(107)94-48(49(106)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-122-86-72(118)70(116)79(57(43-102)130-86)134-90-75(121)82(65(111)53(39-98)126-90)137-85-61(93-47(5)105)68(114)78(56(42-101)129-85)133-89-74(120)81(64(110)52(38-97)125-89)136-84-60(92-46(4)104)67(113)77(55(41-100)128-84)132-88-73(119)80(63(109)51(37-96)124-88)135-83-59(91-45(3)103)66(112)76(54(40-99)127-83)131-87-71(117)69(115)62(108)50(36-95)123-87/h32,34,48-57,59-90,95-102,106,108-121H,6-31,33,35-44H2,1-5H3,(H,91,103)(H,92,104)(H,93,105)(H,94,107)/b34-32+/t48-,49+,50?,51?,52?,53?,54?,55?,56?,57?,59?,60?,61?,62-,63-,64-,65-,66+,67+,68+,69-,70+,71?,72?,73?,74?,75?,76+,77+,78+,79+,80-,81-,82-,83-,84-,85-,86+,87-,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BE02 ZLKJOEMQNMBQBY-WMXDBMKBSA-N MNXM24309 7,4'-Dihydroxy-5,2'-dimethoxyisoflavanone C17H16O6 0 316.3053 InChI=1S/C17H16O6/c1-21-13-5-9(18)3-4-11(13)12-8-23-15-7-10(19)6-14(22-2)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3 COc1cc(O)ccc1C1COc2cc(O)cc(OC)c2C1=O lipidmaps:LMPK12050505 VXWBAOPTFLXYTN-UHFFFAOYSA-N MNXM24310 15-hydroxy-5E,8Z,11Z,13Z-eicosatetraenoic acid C20H31O3 -1 319.4589 InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8+,11-9-,17-14- CCCCCC(O)\C=C/C=C\C\C=C/C\C=C\CCCC([O-])=O lipidmaps:LMFA03060066 JSFATNQSLKRBCI-CHCUHQEOSA-M MNXM24311 Cyanidin 3-galactoside-5-glucoside C27H30O16 0 610.5175 InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/t17?,18?,19-,20+,21+,22?,23?,24?,26-,27-/m1/s1 OCC1O[C@@H](Oc2cc3c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)C(O)C(O)[C@H]1O lipidmaps:LMPK12010098 RDFLLVCQYHQOBU-ZIMZFXMASA-N MNXM24312 (R)-2-hydroxytetracosanoate C24H47O3 -1 383.6287 InChI=1S/C24H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h23,25H,2-22H2,1H3,(H,26,27)/p-1/t23-/m1/s1 CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O chebi:75935 MSUOLNSQHLHDAS-HSZRJFAPSA-M MNXM24313 7,2',6'-Trihydroxy-5-methoxyflavanone C16H14O6 0 302.2788 InChI=1S/C16H14O6/c1-21-12-5-8(17)6-13-16(12)11(20)7-14(22-13)15-9(18)3-2-4-10(15)19/h2-6,14,17-19H,7H2,1H3 COc1cc(O)cc2OC(CC(=O)c12)c1c(O)cccc1O lipidmaps:LMPK12140122 LUSOAMBDAXTEBX-UHFFFAOYSA-N MNXM24314 2-nonene-4,6,8-triynal C9H4O 0 128.1275 InChI=1S/C9H4O/c1-2-3-4-5-6-7-8-9-10/h1,7-9H/b8-7+ [H]C(=O)C([H])=CC#CC#CC#C chebi:73737 YZDIZAOHDWYDBH-BQYQJAHWSA-N MNXM24316 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C84H151N3O33 0 1731.098 InChI=1S/C84H151N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(97)87-52(53(96)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-109-81-71(106)69(104)75(58(47-92)114-81)117-84-73(108)78(76(59(48-93)115-84)118-79-61(85-50(3)94)66(101)63(98)54(43-88)110-79)120-80-62(86-51(4)95)67(102)74(57(46-91)113-80)116-83-72(107)77(65(100)56(45-90)112-83)119-82-70(105)68(103)64(99)55(44-89)111-82/h19-20,39,41,52-59,61-84,88-93,96,98-108H,5-18,21-38,40,42-49H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/b20-19-,41-39+/t52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63-,64-,65-,66+,67+,68-,69+,70?,71?,72?,73?,74+,75+,76-,77-,78+,79-,80-,81+,82+,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CB08 CYCBRVJHIOREBG-MEHVRNQYSA-N MNXM24317 6-methyl-5-heptenoic acid C8H13O2 -1 141.1882 InChI=1S/C8H14O2/c1-7(2)5-3-4-6-8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/p-1 CC(C)=CCCCC([O-])=O lipidmaps:LMFA01020124 DYVOOEFFLMGPDG-UHFFFAOYSA-M MNXM24318 3alpha,7alpha,12alpha,24-Tetrahydroxy-5alpha-cholestan-26-oic acid C27H45O6 -1 465.6431 InChI=1S/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/p-1/t14-,15?,16-,17-,18-,19+,20+,21?,22-,23+,24+,26+,27-/m1/s1 [H][C@@](C)(CCC(O)C(C)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030044 FAYYTQMQTAKHRM-BZUYLJCESA-M MNXM24319 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C65H116N3O26 -1 1355.6216 InChI=1S/C65H117N3O26/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(75)41(68-48(78)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-87-62-55(83)54(82)57(46(36-71)89-62)91-63-56(84)60(58(47(37-72)90-63)92-61-50(67-40(4)74)53(81)52(80)45(35-70)88-61)94-65(64(85)86)33-43(76)49(66-39(3)73)59(93-65)51(79)44(77)34-69/h29,31,41-47,49-63,69-72,75-77,79-84H,5-28,30,32-38H2,1-4H3,(H,66,73)(H,67,74)(H,68,78)(H,85,86)/p-1/b31-29+/t41-,42+,43?,44+,45?,46?,47?,49+,50?,51+,52-,53+,54+,55?,56?,57+,58-,59?,60+,61-,62+,63-,65-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AM01 DQWHBRCKOXYCIY-SBSJJUHSSA-M MNXM24320 5-Hydroxy-3,7,8,2',4'-pentamethoxyflavone C20H20O8 0 388.368 InChI=1S/C20H20O8/c1-23-10-6-7-11(13(8-10)24-2)17-20(27-5)16(22)15-12(21)9-14(25-3)18(26-4)19(15)28-17/h6-9,21H,1-5H3 COc1ccc(c(OC)c1)-c1oc2c(OC)c(OC)cc(O)c2c(=O)c1OC lipidmaps:LMPK12113285 FBJCVZIHMLYYSL-UHFFFAOYSA-N MNXM24321 5,4'-Dihydroxy-7-methoxy-8-methylflavanone C17H16O5 0 300.3059 InChI=1S/C17H16O5/c1-9-14(21-2)7-12(19)16-13(20)8-15(22-17(9)16)10-3-5-11(18)6-4-10/h3-7,15,18-19H,8H2,1-2H3 COc1cc(O)c2C(=O)CC(Oc2c1C)c1ccc(O)cc1 lipidmaps:LMPK12140570 SLKIIKQMXLBVTD-UHFFFAOYSA-N MNXM24322 13Z,17-Octadecadiene-9,11-diynoic acid C18H23O2 -1 271.3746 InChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,5-6H,1,3-4,11-17H2,(H,19,20)/p-1/b6-5- [O-]C(=O)CCCCCCCC#CC#C\C=C/CCC=C lipidmaps:LMFA01030510 GYLJVPBWGZUNMB-WAYWQWQTSA-M MNXM24323 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C116H203N5O56 0 2563.8529 InChI=1S/C116H203N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(136)121-61(62(135)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)54-156-110-93(153)90(150)98(71(53-130)167-110)169-114-95(155)101(82(142)66(48-125)162-114)173-107-74(118-58(6)132)86(146)96(69(51-128)165-107)168-113-94(154)100(81(141)65(47-124)161-113)172-108-75(119-59(7)133)87(147)97(70(52-129)166-108)170-115-104(176-111-91(151)88(148)77(137)55(3)157-111)103(84(144)67(49-126)163-115)175-109-76(120-60(8)134)99(80(140)64(46-123)160-109)171-116-105(177-112-92(152)89(149)78(138)56(4)158-112)102(83(143)68(50-127)164-116)174-106-73(117-57(5)131)85(145)79(139)63(45-122)159-106/h23-24,41,43,55-56,61-71,73-116,122-130,135,137-155H,9-22,25-40,42,44-54H2,1-8H3,(H,117,131)(H,118,132)(H,119,133)(H,120,134)(H,121,136)/b24-23-,43-41+/t55?,56?,61-,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77+,78+,79-,80-,81-,82-,83-,84-,85+,86+,87+,88?,89?,90+,91-,92-,93?,94?,95?,96+,97+,98+,99+,100-,101-,102-,103-,104?,105?,106+,107-,108-,109+,110+,111+,112+,113-,114-,115-,116-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9NC(C)=O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AY07 NOYXISWYMZELSO-GNRWIRAXSA-N MNXM24324 GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C70H127N3O28 0 1458.7607 InChI=1S/C70H127N3O28/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(82)73-43(44(81)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-92-68-59(89)57(87)63(48(38-77)96-68)99-69-60(90)58(88)62(49(39-78)97-69)98-67-52(72-42(4)80)64(54(84)46(36-75)94-67)100-70-61(91)65(55(85)47(37-76)95-70)101-66-51(71-41(3)79)56(86)53(83)45(35-74)93-66/h31,33,43-49,51-70,74-78,81,83-91H,5-30,32,34-40H2,1-4H3,(H,71,79)(H,72,80)(H,73,82)/b33-31+/t43-,44+,45?,46?,47?,48?,49?,51?,52?,53-,54-,55-,56+,57+,58+,59?,60?,61?,62-,63+,64+,65-,66-,67-,68+,69-,70-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AC02 LQWGTPSMMOZZBQ-SBSPOLFOSA-N MNXM24325 7-nonynoic acid C9H13O2 -1 153.1989 InChI=1S/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h4-8H2,1H3,(H,10,11)/p-1 CC#CCCCCCC([O-])=O lipidmaps:LMFA01030508 XHWZIVIBBICWQB-UHFFFAOYSA-M MNXM24326 2'-Hydroxy-4'-methoxy-5,6-methylenedioxy-2-phenylbenzofuran C16H12O5 0 284.2635 InChI=1S/C16H12O5/c1-18-10-2-3-11(12(17)6-10)14-4-9-5-15-16(20-8-19-15)7-13(9)21-14/h2-7,17H,8H2,1H3 COc1ccc(-c2cc3cc4OCOc4cc3o2)c(O)c1 lipidmaps:LMPK12160042 ZSGMWCFFXCOFPM-UHFFFAOYSA-N MNXM24327 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C100H177N5O48 0 2217.4801 InChI=1S/C100H177N5O48/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-64(119)105-53(54(118)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-136-96-81(132)79(130)85(62(46-113)145-96)147-98-82(133)90(75(126)60(44-111)143-98)152-94-68(104-52(6)117)88(73(124)59(43-110)140-94)150-100-84(135)91(76(127)63(146-100)48-137-92-66(102-50(4)115)86(71(122)57(41-108)138-92)148-97-80(131)78(129)70(121)56(40-107)142-97)153-95-67(103-51(5)116)87(72(123)58(42-109)141-95)149-99-83(134)89(74(125)61(45-112)144-99)151-93-65(101-49(3)114)77(128)69(120)55(39-106)139-93/h35,37,53-63,65-100,106-113,118,120-135H,7-34,36,38-48H2,1-6H3,(H,101,114)(H,102,115)(H,103,116)(H,104,117)(H,105,119)/b37-35+/t53-,54+,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68?,69-,70-,71+,72+,73+,74-,75-,76-,77+,78-,79+,80?,81?,82?,83?,84?,85+,86+,87+,88+,89-,90-,91-,92+,93+,94-,95-,96+,97-,98-,99-,100-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BI03 MWDQSXNMJPDHSN-OCEZZRTNSA-N MNXM24328 5,8,11-octadecatrienoic acid C18H29O2 -1 277.4222 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8,10-11,13-14H,2-6,9,12,15-17H2,1H3,(H,19,20)/p-1/b8-7+,11-10+,14-13+ CCCCCC\C=C\C\C=C\C\C=C\CCCC([O-])=O lipidmaps:LMFA01030341 OQKSACYFUKAOOJ-SPOHZTNBSA-M MNXM24329 3-Methyleneheptanoic acid C8H13O2 -1 141.1882 InChI=1S/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h2-6H2,1H3,(H,9,10)/p-1 CCCCC(=C)CC([O-])=O lipidmaps:LMFA01030800 DURJBIVOBGHCHY-UHFFFAOYSA-M MNXM24330 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601EY00 MNXM24331 2E,6Z,8E-decatrienoic acid C10H13O2 -1 165.2096 InChI=1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-5,8-9H,6-7H2,1H3,(H,11,12)/p-1/b3-2+,5-4-,9-8+ C\C=C\C=C/CC\C=C\C([O-])=O lipidmaps:LMFA01030216 VBYOTISTNZJGRH-IPKGEKJZSA-M MNXM24332 Pelargonidin 3-(6''-malonylglucoside)-7-(6'''-caffeylglucoside) C39H37O21 -1 841.699 InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)32(49)27(60-39)15-55-30(47)13-28(44)45)12-20-22(42)10-19(11-24(20)57-37)56-38-35(52)33(50)31(48)26(59-38)14-54-29(46)8-2-16-1-7-21(41)23(43)9-16/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p-1/t26?,27?,31-,32-,33+,34?,35?,36?,38-,39-/m1/s1 O[C@@H]1C(COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)C4O)cc3[o+]c2-c2ccc(O)cc2)C(O)C1O lipidmaps:LMPK12010054 ZBRYJKOIAMXBDN-JZTVACDPSA-M MNXM24333 5,2',4',5'-Tetrahydroxy-7-methoxy-4-phenylcoumarin 5-O-glucoside C22H22O12 0 478.4029 InChI=1S/C22H22O12/c1-31-8-2-14-18(10(5-17(27)32-14)9-4-12(25)13(26)6-11(9)24)15(3-8)33-22-21(30)20(29)19(28)16(7-23)34-22/h2-6,16,19-26,28-30H,7H2,1H3/t16?,19-,20+,21?,22-/m1/s1 COc1cc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c2c(cc(=O)oc2c1)-c1cc(O)c(O)cc1O lipidmaps:LMPK12100035 LKCRMORFQZVSHE-AKJGCJRBSA-N MNXM24334 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C101H176N5O51 -1 2276.4816 InChI=1S/C101H177N5O51/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(121)106-52(53(118)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-140-95-82(135)79(132)88(61(44-113)148-95)154-98-83(136)90(72(125)57(40-109)144-98)155-93-68(105-51(6)117)76(129)87(60(43-112)147-93)153-99-84(137)91(73(126)62(149-99)46-141-92-66(103-49(4)115)74(127)85(58(41-110)145-92)151-96-80(133)77(130)70(123)56(39-108)143-96)156-94-67(104-50(5)116)75(128)86(59(42-111)146-94)152-97-81(134)78(131)71(124)63(150-97)47-142-101(100(138)139)37-54(119)65(102-48(3)114)89(157-101)69(122)55(120)38-107/h33,35,52-63,65-99,107-113,118-120,122-137H,7-32,34,36-47H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,117)(H,106,121)(H,138,139)/p-1/b35-33+/t52-,53+,54?,55+,56?,57?,58?,59?,60?,61?,62?,63?,65+,66?,67?,68?,69+,70-,71-,72-,73-,74+,75+,76+,77-,78-,79+,80?,81?,82?,83?,84?,85+,86+,87+,88+,89?,90-,91-,92+,93-,94-,95+,96-,97-,98-,99-,101+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601ER02 AHLUBMBPSCRZCR-NXQKFJKXSA-M MNXM24336 2E,9-Decadienal C10H16O 0 152.2334 InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h2,8-10H,1,3-7H2/b9-8+ [H]C(=O)\C=C\CCCCCC=C lipidmaps:LMFA06000143 XKDPZNLHTMQIOY-CMDGGOBGSA-N MNXM24337 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C114H200N4O56 0 2522.801 InChI=1S/C114H200N4O56/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(130)118-59(60(129)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)51-153-108-93(150)89(146)99(67(50-125)164-108)168-112-95(152)101(80(137)69(166-112)53-155-107-90(147)86(143)76(133)61(44-119)158-107)172-105-72(116-57(6)127)82(139)96(65(48-123)162-105)167-111-94(151)100(171-106-73(117-58(7)128)83(140)98(66(49-124)163-106)170-114-103(88(145)78(135)63(46-121)160-114)174-110-92(149)85(142)75(132)55(4)157-110)79(136)68(165-111)52-154-104-71(115-56(5)126)81(138)97(64(47-122)161-104)169-113-102(87(144)77(134)62(45-120)159-113)173-109-91(148)84(141)74(131)54(3)156-109/h22-23,40,42,54-55,59-69,71-114,119-125,129,131-152H,8-21,24-39,41,43-53H2,1-7H3,(H,115,126)(H,116,127)(H,117,128)(H,118,130)/b23-22-,42-40+/t54?,55?,59-,60+,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74+,75+,76-,77-,78-,79-,80-,81+,82+,83+,84?,85?,86-,87-,88-,89+,90?,91-,92-,93?,94?,95?,96+,97+,98+,99+,100-,101-,102?,103?,104+,105-,106-,107+,108+,109+,110+,111-,112-,113-,114-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EC07 BGWUEIOXEPAPPP-KVJOVCRRSA-N MNXM24338 GalNAcbeta1-3Galalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C84H153N3O33 0 1733.1139 InChI=1S/C84H153N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(97)87-52(53(96)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-109-81-70(105)69(104)75(59(48-93)115-81)117-83-71(106)76(64(99)55(44-89)112-83)119-80-62(86-51(4)95)68(103)74(58(47-92)114-80)116-82-73(108)78(66(101)57(46-91)111-82)120-84-72(107)77(65(100)56(45-90)113-84)118-79-61(85-50(3)94)67(102)63(98)54(43-88)110-79/h39,41,52-59,61-84,88-93,96,98-108H,5-38,40,42-49H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/b41-39+/t52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63-,64-,65-,66-,67+,68+,69+,70?,71?,72?,73?,74+,75+,76-,77-,78-,79-,80-,81+,82-,83-,84+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EL06 GHCZCDXBDOSCDP-IKULRUIGSA-N MNXM24339 Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C93H165N4O42 -1 2011.3073 InChI=1S/C93H166N4O42/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-63(111)96-53(54(108)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)50-126-88-76(121)73(118)80(60(46-102)130-88)134-90-77(122)74(119)79(61(47-103)131-90)133-86-66(94-51(3)106)83(71(116)58(44-100)127-86)137-91-78(123)85(139-93(92(124)125)41-55(109)65(97-64(112)49-105)84(138-93)68(113)56(110)42-98)81(62(48-104)132-91)135-87-67(95-52(4)107)82(70(115)59(45-101)128-87)136-89-75(120)72(117)69(114)57(43-99)129-89/h37,39,53-62,65-91,98-105,108-110,113-123H,5-36,38,40-50H2,1-4H3,(H,94,106)(H,95,107)(H,96,111)(H,97,112)(H,124,125)/p-1/b39-37+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,62?,65+,66?,67?,68+,69-,70-,71-,72-,73+,74+,75?,76?,77?,78?,79-,80+,81-,82+,83+,84?,85+,86-,87-,88+,89-,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CR05 XQHGHFXXSSQBCV-FLXWSGOLSA-M MNXM24340 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C72H131N3O28 0 1486.8138 InChI=1S/C72H131N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(84)75-45(46(83)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-94-70-61(91)60(90)64(51(41-80)99-70)100-71-63(93)67(58(88)50(40-79)97-71)103-72-62(92)66(57(87)49(39-78)98-72)102-69-54(74-44(4)82)65(56(86)48(38-77)96-69)101-68-53(73-43(3)81)59(89)55(85)47(37-76)95-68/h33,35,45-51,53-72,76-80,83,85-93H,5-32,34,36-42H2,1-4H3,(H,73,81)(H,74,82)(H,75,84)/b35-33+/t45-,46+,47?,48?,49?,50?,51?,53?,54?,55-,56-,57-,58-,59+,60+,61?,62?,63?,64+,65+,66-,67-,68+,69-,70+,71-,72+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AD03 LXQHLJFBIKRCMJ-WVHDJUOASA-N MNXM24341 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C107H188N5O51 -1 2360.6411 InChI=1S/C107H189N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(129)112-58(59(126)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-146-101-84(139)83(138)92(69(52-121)154-101)158-104-87(142)96(78(133)64(47-116)149-104)161-99-73(110-56(5)124)81(136)90(67(50-119)152-99)156-102-85(140)94(76(131)62(45-114)147-102)159-98-72(109-55(4)123)80(135)89(66(49-118)151-98)155-103-86(141)95(77(132)63(46-115)148-103)160-100-74(111-57(6)125)82(137)91(68(51-120)153-100)157-105-88(143)97(79(134)65(48-117)150-105)163-107(106(144)145)43-60(127)71(108-54(3)122)93(162-107)75(130)61(128)44-113/h39,41,58-69,71-105,113-121,126-128,130-143H,7-38,40,42-53H2,1-6H3,(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,129)(H,144,145)/p-1/b41-39+/t58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,68?,69?,71+,72?,73?,74?,75+,76-,77-,78-,79-,80+,81+,82+,83+,84?,85?,86?,87?,88?,89+,90+,91+,92+,93?,94-,95-,96-,97-,98-,99-,100-,101+,102-,103-,104-,105-,107-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FK05 PSSIFNAZNOARPC-IFVKGYPISA-M MNXM24342 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C85H149N4O40 -1 1867.0959 InChI=1S/C85H150N4O40/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(98)47(89-56(101)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-116-80-69(111)67(109)72(53(39-93)122-80)124-82-70(112)76(64(106)55(123-82)42-117-78-58(87-45(5)96)65(107)62(104)51(37-91)119-78)127-79-59(88-46(6)97)75(73(54(40-94)121-79)125-81-68(110)66(108)60(102)43(3)118-81)126-83-71(113)77(63(105)52(38-92)120-83)129-85(84(114)115)35-49(99)57(86-44(4)95)74(128-85)61(103)50(100)36-90/h31,33,43,47-55,57-83,90-94,98-100,102-113H,7-30,32,34-42H2,1-6H3,(H,86,95)(H,87,96)(H,88,97)(H,89,101)(H,114,115)/p-1/b33-31+/t43?,47-,48+,49?,50+,51?,52?,53?,54?,55?,57+,58?,59?,60+,61+,62+,63-,64-,65+,66?,67+,68-,69?,70?,71?,72+,73+,74?,75+,76-,77-,78+,79-,80+,81+,82-,83-,85-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DM01 KLNLOBLCLGQRET-GGBGLNLBSA-M MNXM24343 1-(6-[5]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine C46H76NO7P 0 786.0719 InChI=1S/C46H76NO7P/c1-47(2,3)22-24-53-55(49,50)54-28-31(51-23-12-7-5-4-6-9-13-29-16-17-36-37(25-29)42-33-19-18-32(33)41(36)42)27-52-39(48)15-11-8-10-14-30-26-38-40(30)46-44-35-21-20-34(35)43(44)45(38)46/h29-38,40-46H,4-28H2,1-3H3/t29?,30?,31-,32?,33?,34?,35?,36?,37?,38?,40?,41?,42?,43?,44?,45?,46?/m1/s1 [H][C@@](COC(=O)CCCCCC1CC2C1C1C3C4CCC4C3C21)(COP([O-])(=O)OCC[N+](C)(C)C)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGP01080001 ZYSMCDLVOGTSMX-ARTYYKIKSA-N MNXM24344 Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C62H115NO18 0 1162.5724 InChI=1S/C62H115NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)53(71)58(48(42-65)78-60)81-62-57(75)54(72)59(49(43-66)79-62)80-61-55(73)52(70)51(69)47(41-64)77-61/h17-18,37,39,45-49,51-62,64-67,69-75H,3-16,19-36,38,40-44H2,1-2H3,(H,63,68)/b18-17-,39-37+/t45-,46+,47?,48?,49?,51-,52-,53+,54+,55?,56?,57?,58+,59-,60+,61-,62-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AA08 QAQFDJREECYASI-QLFOUAAMSA-N MNXM24346 3alpha,7alpha,12alpha,24-tetrahydroxy-24-methyl-5beta-cholestan-26-oic acid C28H47O6 -1 479.6697 InChI=1S/C28H48O6/c1-15(8-11-27(4,34)16(2)25(32)33)19-6-7-20-24-21(14-23(31)28(19,20)5)26(3)10-9-18(29)12-17(26)13-22(24)30/h15-24,29-31,34H,6-14H2,1-5H3,(H,32,33)/p-1/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27?,28-/m1/s1 [H][C@@](C)(CCC(C)(O)C(C)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04040001 PEVHLEZBURCOSE-DGLLXQCUSA-M MNXM24347 Galbeta1-4GlcNAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C78H141N3O33 0 1648.9544 InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(91)81-46(47(90)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-103-75-65(100)63(98)70(53(42-87)109-75)112-78-67(102)72(59(94)50(39-84)106-78)114-74-56(80-45(4)89)61(96)69(52(41-86)108-74)111-77-66(101)71(58(93)49(38-83)105-77)113-73-55(79-44(3)88)60(95)68(51(40-85)107-73)110-76-64(99)62(97)57(92)48(37-82)104-76/h33,35,46-53,55-78,82-87,90,92-102H,5-32,34,36-43H2,1-4H3,(H,79,88)(H,80,89)(H,81,91)/b35-33+/t46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57-,58-,59-,60+,61+,62-,63+,64?,65?,66?,67?,68+,69+,70+,71-,72-,73+,74-,75+,76-,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CF03 FHWSNCFYNPQULO-GFRCLPBBSA-N MNXM24348 3alpha,7beta,14alpha-Trihydroxy-5beta-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-14(4-5-20(27)28)17-8-11-24(29)21-18(7-10-23(17,24)3)22(2)9-6-16(25)12-15(22)13-19(21)26/h14-19,21,25-26,29H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,21+,22+,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2(O)[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010417 OGSDYCPNYNWUNN-QGGGRKECSA-M MNXM24349 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C95H167N4O41 -1 2021.3452 InChI=1S/C95H168N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(113)99-56(57(110)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-127-90-77(121)76(120)83(65(51-106)133-90)136-92-79(123)86(72(116)61(47-102)129-92)138-88-68(97-54(4)108)74(118)81(63(49-104)131-88)134-91-78(122)85(71(115)60(46-101)128-91)137-89-69(98-55(5)109)75(119)82(64(50-105)132-89)135-93-80(124)87(73(117)62(48-103)130-93)140-95(94(125)126)44-58(111)67(96-53(3)107)84(139-95)70(114)59(112)45-100/h20-21,40,42,56-65,67-93,100-106,110-112,114-124H,6-19,22-39,41,43-52H2,1-5H3,(H,96,107)(H,97,108)(H,98,109)(H,99,113)(H,125,126)/p-1/b21-20-,42-40+/t56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,67+,68?,69?,70+,71-,72-,73-,74+,75+,76+,77?,78?,79?,80?,81+,82+,83+,84?,85-,86-,87-,88-,89+,90+,91-,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FN08 VZTLXSQWMQKUJC-MHULELJQSA-M MNXM24350 3R-hydroxy-eicosanoic acid C20H39O3 -1 327.5224 InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)/p-1/t19-/m1/s1 CCCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O lipidmaps:LMFA01050255 XXKHCFPQYSMGCI-LJQANCHMSA-M MNXM24351 7,3'-Dihydroxy-5,4'-dimethoxy-4-phenylcoumarin C17H14O6 0 314.2895 InChI=1S/C17H14O6/c1-21-13-4-3-9(5-12(13)19)11-8-16(20)23-15-7-10(18)6-14(22-2)17(11)15/h3-8,18-19H,1-2H3 COc1ccc(cc1O)-c1cc(=O)oc2cc(O)cc(OC)c12 lipidmaps:LMPK12100038 XPCAYUFAARQBKK-UHFFFAOYSA-N MNXM24352 3,5,8-Trihydroxy-7-methoxy-6-methylflavone C17H14O6 0 314.2895 InChI=1S/C17H14O6/c1-8-11(18)10-12(19)13(20)16(9-6-4-3-5-7-9)23-17(10)14(21)15(8)22-2/h3-7,18,20-21H,1-2H3 COc1c(C)c(O)c2c(oc(-c3ccccc3)c(O)c2=O)c1O lipidmaps:LMPK12113084 RVLOIIGSNFSDSH-UHFFFAOYSA-N MNXM24353 Manalpha1-3Manbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C62H115NO18 0 1162.5724 InChI=1S/C62H115NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)54(72)58(49(43-66)79-60)80-62-57(75)59(52(70)48(42-65)78-62)81-61-55(73)53(71)51(69)47(41-64)77-61/h17-18,37,39,45-49,51-62,64-67,69-75H,3-16,19-36,38,40-44H2,1-2H3,(H,63,68)/b18-17-,39-37+/t45-,46+,47?,48?,49?,51+,52+,53-,54+,55?,56?,57?,58+,59-,60+,61+,62-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0507AA08 XZFVPVBIKHNEBG-OFYHOZAUSA-N MNXM24354 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C100H173N5O45 -2 2165.4512 InChI=1S/C100H175N5O45/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-69(122)104-58(59(117)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)54-137-94-81(130)80(129)84(66(50-110)140-94)143-95-82(131)90(149-100(98(135)136)45-61(119)72(105-70(123)53-113)89(148-100)76(125)63(121)47-107)86(68(52-112)141-95)145-93-74(103-57(5)116)87(78(127)65(49-109)139-93)146-96-83(132)91(85(67(51-111)142-96)144-92-73(102-56(4)115)79(128)77(126)64(48-108)138-92)150-99(97(133)134)44-60(118)71(101-55(3)114)88(147-99)75(124)62(120)46-106/h20-21,40,42,58-68,71-96,106-113,117-121,124-132H,6-19,22-39,41,43-54H2,1-5H3,(H,101,114)(H,102,115)(H,103,116)(H,104,122)(H,105,123)(H,133,134)(H,135,136)/p-2/b21-20-,42-40+/t58-,59+,60?,61?,62+,63+,64?,65?,66?,67?,68?,71+,72+,73?,74?,75+,76+,77-,78-,79+,80+,81?,82?,83?,84+,85-,86-,87+,88?,89?,90+,91+,92-,93-,94+,95-,96-,99-,100-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BX08 WWHXPDZMSWOQCS-GOIOYNKDSA-L MNXM24355 GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C95H164N5O42 -3 2048.3286 InChI=1S/C95H167N5O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(116)100-57(58(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-131-88-79(123)78(122)81(66(50-105)133-88)135-89-80(124)86(82(67(51-106)134-89)136-87-72(99-56(6)110)77(121)74(118)63(47-102)132-87)142-95(92(129)130)45-61(114)71(98-55(5)109)85(141-95)76(120)65(49-104)138-94(91(127)128)44-60(113)70(97-54(4)108)84(140-94)75(119)64(48-103)137-93(90(125)126)43-59(112)69(96-53(3)107)83(139-93)73(117)62(115)46-101/h39,41,57-67,69-89,101-106,111-115,117-124H,7-38,40,42-52H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,110)(H,100,116)(H,125,126)(H,127,128)(H,129,130)/p-3/b41-39+/t57-,58+,59?,60?,61?,62+,63?,64+,65+,66?,67?,69+,70+,71+,72?,73+,74-,75+,76+,77+,78+,79?,80?,81+,82-,83?,84?,85?,86+,87-,88+,89-,93+,94+,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AO05 NUSMSQFIKCNUHN-ZQVFAHDVSA-K MNXM24356 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C130H226N6O68 0 2961.1848 InChI=1S/C130H226N6O68/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-78(154)136-63(64(153)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)55-179-123-102(173)99(170)112(75(54-147)192-123)199-128-103(174)113(87(158)68(47-140)187-128)200-120-81(133-60(5)150)95(166)110(73(52-145)189-120)197-129-106(177)116(90(161)76(193-129)56-180-118-79(131-58(3)148)92(163)84(155)65(44-137)182-118)201-122-83(135-62(7)152)96(167)111(74(53-146)191-122)198-130-107(178)117(202-121-82(134-61(6)151)94(165)109(72(51-144)190-121)196-127-105(176)115(89(160)70(49-142)186-127)204-125-101(172)98(169)86(157)67(46-139)184-125)91(162)77(194-130)57-181-119-80(132-59(4)149)93(164)108(71(50-143)188-119)195-126-104(175)114(88(159)69(48-141)185-126)203-124-100(171)97(168)85(156)66(45-138)183-124/h22-23,40,42,63-77,79-130,137-147,153,155-178H,8-21,24-39,41,43-57H2,1-7H3,(H,131,148)(H,132,149)(H,133,150)(H,134,151)(H,135,152)(H,136,154)/b23-22-,42-40+/t63-,64+,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,79?,80?,81?,82?,83?,84+,85-,86-,87-,88-,89-,90-,91-,92+,93+,94+,95+,96+,97-,98-,99+,100?,101?,102?,103?,104?,105?,106?,107?,108+,109+,110+,111+,112+,113-,114-,115-,116-,117-,118+,119+,120-,121-,122-,123+,124-,125+,126-,127-,128-,129-,130-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BZ07 GNQYNQDXHZMXND-HZSPLPQJSA-N MNXM24357 Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C71H126N3O31 -1 1517.7622 InChI=1S/C71H127N3O31/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(81)42(74-50(84)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-96-67-60(92)57(89)63(47(36-77)99-67)103-69-61(93)58(90)62(48(37-78)100-69)102-66-52(73-41(4)80)64(104-68-59(91)56(88)54(86)46(35-76)98-68)55(87)49(101-66)39-97-71(70(94)95)33-44(82)51(72-40(3)79)65(105-71)53(85)45(83)34-75/h29,31,42-49,51-69,75-78,81-83,85-93H,5-28,30,32-39H2,1-4H3,(H,72,79)(H,73,80)(H,74,84)(H,94,95)/p-1/b31-29+/t42-,43+,44?,45+,46?,47?,48?,49?,51+,52?,53+,54-,55-,56-,57+,58+,59?,60?,61?,62-,63+,64+,65?,66-,67+,68-,69-,71+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BM01 XSMMMGGQFWOLFS-APAQRHNFSA-M MNXM24358 9-hydroxy-decanoic acid C10H19O3 -1 187.2566 InChI=1S/C10H20O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/p-1 CC(O)CCCCCCCC([O-])=O lipidmaps:LMFA01050156 UOQXHXSPGSKEGI-UHFFFAOYSA-M MNXM24359 stigmast-5-en-3beta-yl (6'-O-hexadexcanoyl-beta-D-glucopyranoside) C51H90O7 0 815.2561 InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37-,39+,40+,41-,42+,43+,44?,46?,47?,48?,49?,50+,51-/m1/s1 [H][C@@]12CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC1OC(COC(=O)CCCCCCCCCCCCCCC)C(O)C(O)C1O lipidmaps:LMST01040198 JCLYMCVRBRHEHI-PHFQPAJSSA-N MNXM24360 NeuAcalpha2-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C75H134N3O31 -1 1573.8685 InChI=1S/C75H135N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(89)78-46(47(86)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-100-71-62(95)61(94)65(53(42-83)104-71)105-72-63(96)68(59(92)51(40-81)102-72)107-70-56(77-45(4)85)66(58(91)50(39-80)101-70)106-73-64(97)69(60(93)52(41-82)103-73)109-75(74(98)99)37-48(87)55(76-44(3)84)67(108-75)57(90)49(88)38-79/h33,35,46-53,55-73,79-83,86-88,90-97H,5-32,34,36-43H2,1-4H3,(H,76,84)(H,77,85)(H,78,89)(H,98,99)/p-1/b35-33+/t46-,47+,48?,49+,50?,51?,52?,53?,55+,56?,57+,58+,59-,60-,61+,62?,63?,64?,65+,66+,67?,68-,69-,70-,71+,72-,73-,75-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DK03 HJEGDOWMQBBSNP-VBURHAKFSA-M MNXM24361 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C95H167N4O45 -1 2085.3428 InChI=1S/C95H168N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(113)99-52(53(110)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-129-89-75(123)73(121)80(60(45-105)136-89)138-92-76(124)84(68(116)56(41-101)132-92)141-87-64(97-50(5)108)71(119)79(59(44-104)134-87)137-91-77(125)85(69(117)57(42-102)131-91)142-88-65(98-51(6)109)83(81(61(46-106)135-88)139-90-74(122)72(120)66(114)48(3)130-90)140-93-78(126)86(70(118)58(43-103)133-93)144-95(94(127)128)39-54(111)63(96-49(4)107)82(143-95)67(115)55(112)40-100/h35,37,48,52-61,63-93,100-106,110-112,114-126H,7-34,36,38-47H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,113)(H,127,128)/p-1/b37-35+/t48?,52-,53+,54?,55+,56?,57?,58?,59?,60?,61?,63+,64?,65?,66+,67+,68-,69-,70-,71+,72?,73+,74-,75?,76?,77?,78?,79+,80+,81+,82?,83+,84-,85-,86-,87-,88-,89+,90+,91-,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EM03 ZNRXPPZUUKDAEE-NGMBWMHRSA-M MNXM24362 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C112H197N5O56 0 2509.7625 InChI=1S/C112H197N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-68(131)117-57(58(130)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)49-152-106-90(149)87(146)96(66(48-125)163-106)166-109-91(150)97(77(136)61(43-120)157-109)169-104-71(115-55(7)128)82(141)93(64(46-123)161-104)165-110-92(151)98(170-105-72(116-56(8)129)83(142)95(65(47-124)162-105)167-111-100(86(145)76(135)60(42-119)158-111)172-107-88(147)84(143)73(132)51(3)154-107)79(138)67(164-110)50-153-102-70(114-54(6)127)81(140)94(63(45-122)160-102)168-112-101(173-108-89(148)85(144)74(133)52(4)155-108)99(78(137)62(44-121)159-112)171-103-69(113-53(5)126)80(139)75(134)59(41-118)156-103/h37,39,51-52,57-67,69-112,118-125,130,132-151H,9-36,38,40-50H2,1-8H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b39-37+/t51?,52?,57-,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73+,74+,75-,76-,77-,78-,79-,80+,81+,82+,83+,84?,85?,86-,87+,88-,89-,90?,91?,92?,93+,94+,95+,96+,97-,98-,99-,100?,101?,102+,103-,104-,105-,106+,107+,108+,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CQ03 YSRUDQOJSNSEIN-XCPPVKEASA-N MNXM24363 Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C94H169N3O41 0 1997.3432 InChI=1S/C94H169N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(107)97-54(55(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-123-89-77(120)74(117)80(60(47-102)131-89)132-92-78(121)84(69(112)58(45-100)127-92)136-87-63(95-52(5)104)82(68(111)57(44-99)126-87)134-93-79(122)85(70(113)59(46-101)128-93)137-88-64(96-53(6)105)83(135-90-75(118)71(114)65(108)50(3)124-90)81(61(48-103)130-88)133-94-86(73(116)67(110)56(43-98)129-94)138-91-76(119)72(115)66(109)51(4)125-91/h39,41,50-51,54-61,63-94,98-103,106,108-122H,7-38,40,42-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b41-39+/t50?,51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66+,67-,68+,69-,70-,71?,72?,73-,74+,75-,76-,77?,78?,79?,80+,81+,82+,83+,84-,85-,86?,87-,88-,89+,90+,91+,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AW05 NDLNPGIUQPRJSV-LZVLBTBQSA-N MNXM24364 GlcNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0502AS00 MNXM24365 delphinidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside C32H38O21 0 758.6315 InChI=1S/C32H38O21/c33-6-18-22(41)24(43)27(46)31(51-18)49-16-4-10(35)3-15-11(16)5-17(28(48-15)9-1-12(36)20(39)13(37)2-9)50-32-29(25(44)23(42)19(7-34)52-32)53-30-26(45)21(40)14(38)8-47-30/h1-5,14,18-19,21-27,29-34,38,40-46H,6-8H2,(H3-,35,36,37,39)/t14-,18-,19-,21+,22-,23-,24+,25+,26-,27-,29-,30+,31-,32-/m1/s1 OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O metacyc:CPD-18095 SVKUZBZQDMYGEP-AHKATGCTSA-N MNXM24366 2Z-Dodecenedioic acid C12H18O4 -2 226.27 InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/p-2/b9-7- [O-]C(=O)CCCCCCCC\C=C/C([O-])=O lipidmaps:LMFA01170033 MAZWDMBCPDUFDJ-CLFYSBASSA-L MNXM24367 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C90H163N3O37 0 1879.2551 InChI=1S/C90H163N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)73(112)80(61(49-99)124-86)126-89-77(116)82(68(107)58(46-96)120-89)129-84-63(91-52(4)100)69(108)78(59(47-97)122-84)125-88-76(115)81(67(106)57(45-95)119-88)128-85-64(92-53(5)101)70(109)79(60(48-98)123-85)127-90-83(72(111)66(105)56(44-94)121-90)130-87-74(113)71(110)65(104)51(3)118-87/h40,42,51,54-61,63-90,94-99,102,104-116H,6-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b42-40+/t51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66-,67-,68-,69+,70+,71?,72-,73+,74-,75?,76?,77?,78+,79+,80+,81-,82-,83?,84-,85-,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AM06 UFUHNDNCBVYLDV-AVUNMLRRSA-N MNXM24368 GalNAcalpha1-3GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C97H170N5O41 -1 2062.3971 InChI=1S/C97H171N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(117)102-58(59(114)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-130-93-80(125)79(124)83(66(51-108)135-93)137-95-82(127)89(143-97(96(128)129)45-60(115)69(98-54(3)110)87(142-97)73(118)61(116)46-103)84(67(52-109)136-95)138-91-72(101-57(6)113)86(76(121)64(49-106)132-91)140-94-81(126)88(77(122)65(50-107)134-94)141-92-71(100-56(5)112)85(75(120)63(48-105)133-92)139-90-70(99-55(4)111)78(123)74(119)62(47-104)131-90/h21-22,41,43,58-67,69-95,103-109,114-116,118-127H,7-20,23-40,42,44-53H2,1-6H3,(H,98,110)(H,99,111)(H,100,112)(H,101,113)(H,102,117)(H,128,129)/p-1/b22-21-,43-41+/t58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,69+,70?,71?,72?,73+,74-,75-,76-,77-,78+,79+,80?,81?,82?,83+,84-,85+,86+,87?,88-,89+,90+,91-,92-,93+,94-,95-,97-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CP08 DUJJLPKTAGOJGT-ODAFPJIDSA-M MNXM24369 Fucalpha1-3GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C80H143N3O36 0 1722.9899 InChI=1S/C80H143N3O36/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-46(91)45(83-52(92)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-106-76-65(103)62(100)68(50(38-87)113-76)114-79-66(104)72(58(96)48(36-85)110-79)119-75-54(82-44(6)90)71(69(51(39-88)112-75)115-77-63(101)60(98)55(93)41(3)107-77)117-80-67(105)73(59(97)49(37-86)111-80)118-74-53(81-43(5)89)70(57(95)47(35-84)109-74)116-78-64(102)61(99)56(94)42(4)108-78/h31,33,41-42,45-51,53-80,84-88,91,93-105H,7-30,32,34-40H2,1-6H3,(H,81,89)(H,82,90)(H,83,92)/b33-31+/t41?,42?,45-,46+,47?,48?,49?,50?,51?,53?,54?,55+,56+,57+,58-,59-,60?,61?,62+,63-,64-,65?,66?,67?,68+,69+,70+,71+,72-,73-,74-,75-,76+,77+,78+,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AS01 ZHMWCPWYKLTQQY-APZDTBBSSA-N MNXM24370 1,2-diphytanyl-sn-glycero-3-phosphocholine C48H100NO6P 0 818.2845 InChI=1S/C48H100NO6P/c1-40(2)20-14-22-42(5)24-16-26-44(7)28-18-30-46(9)32-35-52-38-48(39-55-56(50,51)54-37-34-49(11,12)13)53-36-33-47(10)31-19-29-45(8)27-17-25-43(6)23-15-21-41(3)4/h40-48H,14-39H2,1-13H3/t42-,43-,44-,45-,46-,47-,48-/m1/s1 [H][C@@](COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(COP([O-])(=O)OCC[N+](C)(C)C)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C lipidmaps:LMGP01040099 NMRGXROOSPKRTL-HAVSUIOUSA-N MNXM24371 Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside) C40H44O22 0 876.7642 InChI=1S/C40H44O22/c41-12-24-27(45)30(48)33(51)38(60-24)56-18-7-3-16(4-8-18)37(54)55-14-26-29(47)32(50)34(52)39(62-26)57-19-9-21(44)20-11-23(59-40-35(53)31(49)28(46)25(13-42)61-40)36(58-22(20)10-19)15-1-5-17(43)6-2-15/h1-11,24-35,38-42,45-53H,12-14H2,(H-,43,44)/t24?,25?,26?,27-,28-,29-,30+,31+,32+,33?,34?,35?,38-,39-,40-/m1/s1 OCC1O[C@@H](Oc2ccc(cc2)C(=O)OCC2O[C@@H](Oc3cc([O-])c4cc(O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)c([o+]c4c3)-c3ccc(O)cc3)C(O)[C@@H](O)[C@@H]2O)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010085 LQFOAAUHSVQTNW-SCFAKRFQSA-N MNXM24372 (7E)-(3S,6S)-6-hydroperoxy-9,10-seco-4,7,10(19)-cholestatrien-3-ol C27H44O3 0 416.6365 InChI=1S/C27H44O3/c1-18(2)8-6-9-20(4)24-13-14-25-21(10-7-15-27(24,25)5)16-26(30-29)23-17-22(28)12-11-19(23)3/h16-18,20,22,24-26,28-29H,3,6-15H2,1-2,4-5H3/b21-16+/t20-,22+,24-,25+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\[C@H](OO)C1=C[C@@H](O)CCC1=C lipidmaps:LMST03020253 OKWXSBKIQMWBRN-HLSOVJLGSA-N MNXM24373 5,7,2',5'-Tetrahydroxy-3,4'-dimethoxyflavone C17H13O8 -1 345.2809 InChI=1S/C17H14O8/c1-23-12-6-9(19)8(5-10(12)20)16-17(24-2)15(22)14-11(21)3-7(18)4-13(14)25-16/h3-6,18-21H,1-2H3/p-1 COc1cc(O)c(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1OC lipidmaps:LMPK12112524 AENRPKNHCJLROZ-UHFFFAOYSA-M MNXM24374 Galbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C66H120N2O28 0 1389.6556 InChI=1S/C66H120N2O28/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(75)39(68-46(76)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)37-87-63-55(84)53(82)58(45(36-73)92-63)93-65-56(85)60(50(79)43(34-71)90-65)95-62-47(67-38(3)74)59(49(78)42(33-70)88-62)94-66-57(86)61(51(80)44(35-72)91-66)96-64-54(83)52(81)48(77)41(32-69)89-64/h28,30,39-45,47-66,69-73,75,77-86H,4-27,29,31-37H2,1-3H3,(H,67,74)(H,68,76)/b30-28+/t39-,40+,41?,42?,43?,44?,45?,47?,48-,49+,50-,51-,52-,53+,54?,55?,56?,57?,58+,59+,60-,61-,62-,63+,64-,65-,66-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AQ01 DHZKIZKUHIJCEZ-LITMUROZSA-N MNXM24375 5beta-Chol-8(14)-en-24-oic Acid C24H37O2 -1 357.5499 InChI=1S/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-17,19,21H,4-15H2,1-3H3,(H,25,26)/p-1/t16-,17+,19-,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CCC2=C3CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010269 RECYEDMAPDKCSM-LVARZUFQSA-M MNXM24376 3alpha-Hydroxy-7-oxo-5beta-chol-11-en-24-oic Acid C24H35O4 -1 387.5328 InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h9,11,14-19,22,25H,4-8,10,12-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C=C[C@]12C lipidmaps:LMST04010350 NDNKSCVFFBSTEL-AURDAFMXSA-M MNXM24377 5beta-Chol-8-en-24-oic Acid C24H37O2 -1 357.5499 InChI=1S/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-17,19-20H,4-15H2,1-3H3,(H,25,26)/p-1/t16-,17+,19-,20+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCCC[C@@]1([H])CC3 lipidmaps:LMST04010268 YBWPFLHAFLZVCE-OPZPEFFGSA-M MNXM24378 16-hydroxy-6-hexadecenoic acid C16H29O3 -1 269.4002 InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h4,6,17H,1-3,5,7-15H2,(H,18,19)/p-1/b6-4+ OCCCCCCCCC\C=C\CCCCC([O-])=O lipidmaps:LMFA01050272 UEGSWNJQTIRVPG-GQCTYLIASA-M MNXM24379 15-oxo-11Z,13E-eicosadienoate C20H33O3 -1 321.4748 InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b11-9-,17-14+ CCCCCC(=O)\C=C\C=C/CCCCCCCCCC([O-])=O chebi:134546 QZCMHXPXGACWLJ-QWAPPMFBSA-M MNXM24380 methyl 11-hydroperoxy-5,8,12,14,17-eicosapentaenoate C21H32O4 0 348.4764 InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-11-14-17-20(25-23)18-15-12-10-13-16-19-21(22)24-2/h4-5,7-12,18,23H,3,6,13-17,19H2,1-2H3/b5-4-,8-7-,11-9+,12-10-,20-18+ CC\C=C/C\C=C/C=C/CC\C(OO)=C/C\C=C/CCCC(=O)OC lipidmaps:LMFA03070017 FJAXIOQOBQWBDS-ZOZYKHBLSA-N MNXM24381 GalNAcbeta1-4(Galbeta1-4GlcNAcbeta1-3)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C78H141N3O28 0 1568.9574 InChI=1S/C78H141N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100-76-68(98)66(96)71(56(46-85)104-76)107-78-69(99)73(72(57(47-86)105-78)108-74-59(79-49(3)87)63(93)61(91)53(43-82)101-74)109-75-60(80-50(4)88)64(94)70(55(45-84)103-75)106-77-67(97)65(95)62(92)54(44-83)102-77/h19-20,39,41,51-57,59-78,82-86,89,91-99H,5-18,21-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b20-19-,41-39+/t51-,52+,53?,54?,55?,56?,57?,59?,60?,61-,62-,63+,64+,65-,66+,67?,68?,69?,70+,71+,72-,73+,74-,75-,76+,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AO08 RVXVACWPURLPDY-HIKVRPDMSA-N MNXM24382 4,6-heptadienal C7H10O 0 110.1537 InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h2-4,7H,1,5-6H2/b4-3+ [H]C(=O)CC\C=C\C=C lipidmaps:LMFA06000025 LRXHBCFIMDSOLD-ONEGZZNKSA-N MNXM24383 5,3'-Dihydroxy-3,8,4',5'-tetramethoxy-6,7-methylenedioxyflavone C20H18O10 0 418.3509 InChI=1S/C20H18O10/c1-24-10-6-8(5-9(21)15(10)25-2)14-17(26-3)12(22)11-13(23)18-20(29-7-28-18)19(27-4)16(11)30-14/h5-6,21,23H,7H2,1-4H3 COc1cc(cc(O)c1OC)-c1oc2c(OC)c3OCOc3c(O)c2c(=O)c1OC lipidmaps:LMPK12113371 XCKSFSPZLWEYBW-UHFFFAOYSA-N MNXM24384 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C112H190N6O55 -4 2500.7164 InChI=1S/C112H194N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-76(139)118-62(63(132)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)56-158-102-89(147)88(146)92(74(54-125)161-102)163-104-91(149)100(93(75(55-126)162-104)164-101-81(117-61(7)131)94(84(142)70(50-121)159-101)165-103-90(148)99(85(143)71(51-122)160-103)172-111(107(154)155)46-66(135)78(114-58(4)128)96(169-111)83(141)69(138)49-120)173-112(108(156)157)47-67(136)80(116-60(6)130)98(171-112)87(145)73(53-124)167-110(106(152)153)45-65(134)79(115-59(5)129)97(170-110)86(144)72(52-123)166-109(105(150)151)44-64(133)77(113-57(3)127)95(168-109)82(140)68(137)48-119/h40,42,62-75,77-104,119-126,132-138,140-149H,8-39,41,43-56H2,1-7H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,139)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/p-4/b42-40+/t62-,63+,64?,65?,66?,67?,68+,69+,70?,71?,72+,73+,74?,75?,77+,78+,79+,80+,81?,82+,83+,84-,85-,86+,87+,88+,89?,90?,91?,92+,93-,94+,95?,96?,97?,98?,99-,100+,101-,102+,103-,104-,109+,110+,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AU05 XTRKEFMNBBXYJG-YJODDZQBSA-J MNXM24385 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GlcNAcbeta1-3(Galbeta1-3GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C101H176N5O46 -1 2196.4846 InChI=1S/C101H177N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(122)106-57(58(119)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-137-96-82(132)80(130)85(65(49-112)142-96)145-98-83(133)91(86(66(50-113)143-98)146-94-71(104-55(5)117)88(76(126)63(47-110)139-94)148-97-81(131)79(129)75(125)62(46-109)141-97)150-95-72(105-56(6)118)89(77(127)64(48-111)140-95)149-99-84(134)92(87(67(51-114)144-99)147-93-70(103-54(4)116)78(128)74(124)61(45-108)138-93)152-101(100(135)136)43-59(120)69(102-53(3)115)90(151-101)73(123)60(121)44-107/h21-22,39,41,57-67,69-99,107-114,119-121,123-134H,7-20,23-38,40,42-52H2,1-6H3,(H,102,115)(H,103,116)(H,104,117)(H,105,118)(H,106,122)(H,135,136)/p-1/b22-21-,41-39+/t57-,58+,59?,60+,61?,62?,63?,64?,65?,66?,67?,69+,70?,71?,72?,73+,74-,75-,76-,77+,78+,79-,80+,81?,82?,83?,84?,85+,86-,87-,88+,89+,90?,91+,92+,93-,94-,95-,96+,97-,98-,99-,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DR07 WPDXMMXMYWYAMX-ZEJSKIOPSA-M MNXM24386 9S-hydroxy-decanoic acid C10H19O3 -1 187.2566 InChI=1S/C10H20O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/p-1/t9-/m0/s1 C[C@H](O)CCCCCCCC([O-])=O lipidmaps:LMFA01050248 UOQXHXSPGSKEGI-VIFPVBQESA-M MNXM24387 Galbeta1-3(Galbeta1-4GlcNAcbeta1-6)GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C88H157N3O38 0 1865.1855 InChI=1S/C88H157N3O38/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(101)91-51(52(100)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-116-84-74(113)70(109)78(57(45-96)122-84)126-87-75(114)71(110)79(58(46-97)123-87)127-88-76(115)81(65(104)55(43-94)120-88)129-83-62(90-50(4)99)80(128-86-73(112)69(108)64(103)54(42-93)119-86)66(105)59(124-83)48-117-82-61(89-49(3)98)67(106)77(56(44-95)121-82)125-85-72(111)68(107)63(102)53(41-92)118-85/h19-20,37,39,51-59,61-88,92-97,100,102-115H,5-18,21-36,38,40-48H2,1-4H3,(H,89,98)(H,90,99)(H,91,101)/b20-19-,39-37+/t51-,52+,53?,54?,55?,56?,57?,58?,59?,61?,62?,63-,64-,65-,66-,67+,68-,69-,70+,71+,72?,73?,74?,75?,76?,77+,78+,79-,80+,81-,82+,83-,84+,85-,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AG07 AYSMZSGZQXHSRI-SVQVVDQYSA-N MNXM24388 GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C96H169N5O48 0 2161.3738 InChI=1S/C96H169N5O48/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(114)49(101-60(115)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-132-92-77(128)75(126)84(58(42-109)141-92)146-95-79(130)86(68(119)54(38-105)137-95)148-90-63(99-47(5)112)73(124)83(57(41-108)139-90)145-96-80(131)87(69(120)59(142-96)44-133-88-62(98-46(4)111)71(122)81(55(39-106)138-88)143-93-76(127)74(125)66(117)52(36-103)135-93)149-91-64(100-48(6)113)72(123)82(56(40-107)140-91)144-94-78(129)85(67(118)53(37-104)136-94)147-89-61(97-45(3)110)70(121)65(116)51(35-102)134-89/h31,33,49-59,61-96,102-109,114,116-131H,7-30,32,34-44H2,1-6H3,(H,97,110)(H,98,111)(H,99,112)(H,100,113)(H,101,115)/b33-31+/t49-,50+,51?,52?,53?,54?,55?,56?,57?,58?,59?,61?,62?,63?,64?,65-,66-,67-,68-,69-,70+,71+,72+,73+,74-,75+,76?,77?,78?,79?,80?,81+,82+,83+,84+,85-,86-,87-,88+,89+,90-,91-,92+,93-,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EM01 XOGRWBHXGJRISC-LQAIOXDISA-N MNXM24389 NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601ET00 MNXM24391 14-octadecynoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,6-17H2,1H3,(H,19,20)/p-1 CCCC#CCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030572 SBNCTTZUMQKSDX-UHFFFAOYSA-M MNXM24392 3beta-methoxycholest-5-ene C28H48O 0 400.6801 InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-6)14-16-27(21,4)26(23)15-17-28(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC lipidmaps:LMST01010281 RCXPTZJNVLDKKV-PXBBAZSNSA-N MNXM24393 Fucalpha1-2Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C85H152N3O35 -1 1776.116 InChI=1S/C85H153N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(99)88-52(53(96)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-112-80-71(108)69(106)73(58(46-92)116-80)118-82-72(109)77(123-85(84(110)111)42-54(97)61(86-50(4)94)76(122-85)64(101)55(98)43-89)74(59(47-93)117-82)119-79-62(87-51(5)95)75(66(103)57(45-91)114-79)120-83-78(68(105)65(102)56(44-90)115-83)121-81-70(107)67(104)63(100)49(3)113-81/h38,40,49,52-59,61-83,89-93,96-98,100-109H,6-37,39,41-48H2,1-5H3,(H,86,94)(H,87,95)(H,88,99)(H,110,111)/p-1/b40-38+/t49?,52-,53+,54?,55+,56?,57?,58?,59?,61+,62?,63+,64+,65-,66-,67?,68-,69+,70-,71?,72?,73+,74-,75+,76?,77+,78?,79-,80+,81+,82-,83-,85-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BD05 CKLKDDRLOADSNE-PEGSLZHSSA-M MNXM24394 3beta-Hydroxy-12-oxo-5beta-cholan-24-oic Acid C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010156 CVNYHSDFZXHMMJ-KIHIVPLQSA-M MNXM24395 7,4'-Dihydroxyflavone 7-rutinoside C27H30O13 0 562.5193 InChI=1S/C27H30O13/c1-11-20(30)22(32)24(34)26(37-11)36-10-19-21(31)23(33)25(35)27(40-19)38-14-6-7-15-16(29)9-17(39-18(15)8-14)12-2-4-13(28)5-3-12/h2-9,11,19-28,30-35H,10H2,1H3/t11?,19?,20-,21+,22-,23-,24?,25?,26+,27+/m0/s1 CC1O[C@@H](OCC2O[C@@H](Oc3ccc4c(c3)oc(cc4=O)-c3ccc(O)cc3)C(O)[C@@H](O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O lipidmaps:LMPK12110026 VKIXHBBLGJKSAO-JPZLSHGSSA-N MNXM24396 9,12-octadecadiynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8,11-17H2,1H3,(H,19,20)/p-1 CCCCCC#CCC#CCCCCCCCC([O-])=O lipidmaps:LMFA01030540 KDYILQLPKVZDGB-UHFFFAOYSA-M MNXM24397 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C82H147N3O37 0 1767.0425 InChI=1S/C82H147N3O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(95)85-46(47(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-109-78-67(106)64(103)70(52(40-90)116-78)117-81-68(107)74(60(99)50(38-88)113-81)121-76-55(83-44(4)92)72(59(98)49(37-87)111-76)119-82-69(108)75(61(100)51(39-89)114-82)122-77-56(84-45(5)93)73(120-80-66(105)63(102)58(97)48(36-86)112-80)71(53(41-91)115-77)118-79-65(104)62(101)57(96)43(3)110-79/h32,34,43,46-53,55-82,86-91,94,96-108H,6-31,33,35-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,95)/b34-32+/t43?,46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57+,58-,59+,60-,61-,62?,63-,64+,65-,66?,67?,68?,69?,70+,71+,72+,73+,74-,75-,76-,77-,78+,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AM02 GHHWNRXXKVNYQG-YGQGMXAVSA-N MNXM24398 2,4,4'-Trihydroxydihydrochalcone C15H14O4 0 258.2693 InChI=1S/C15H14O4/c16-12-5-1-10(2-6-12)14(18)8-4-11-3-7-13(17)9-15(11)19/h1-3,5-7,9,16-17,19H,4,8H2 Oc1ccc(cc1)C(=O)CCc1ccc(O)cc1O lipidmaps:LMPK12120606 IVBQZFJZIGYXMK-UHFFFAOYSA-N MNXM24400 Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C70H129NO28 0 1432.7632 InChI=1S/C70H129NO28/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-50(78)71-43(44(77)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)42-90-66-58(86)55(83)62(48(40-75)94-66)96-68-59(87)56(84)63(49(41-76)95-68)97-69-60(88)65(53(81)46(38-73)92-69)99-70-61(89)64(52(80)47(39-74)93-70)98-67-57(85)54(82)51(79)45(37-72)91-67/h33,35,43-49,51-70,72-77,79-89H,3-32,34,36-42H2,1-2H3,(H,71,78)/b35-33+/t43-,44+,45?,46?,47?,48?,49?,51-,52-,53-,54-,55+,56+,57?,58?,59?,60?,61?,62+,63-,64-,65-,66+,67+,68-,69-,70+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AM04 RPWPBHOSWKEKGW-SGGLFVKOSA-N MNXM24401 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-27-nor-9,11-seco-5alpha-cholesta-7,22E-dien-9-one. C29H46O5 0 474.6725 InChI=1S/C29H46O5/c1-7-18(2)8-9-19(3)23-10-11-24(28(23,5)14-15-34-20(4)30)22-17-26(32)25-16-21(31)12-13-29(25,6)27(22)33/h8-9,17-19,21,23-26,31-32H,7,10-16H2,1-6H3/b9-8+/t18?,19-,21+,23-,24+,25-,26+,28-,29+/m1/s1 [H][C@@](C)(\C=C\C(C)CC)[C@@]1([H])CC[C@@]([H])(C2=C[C@H](O)[C@@]3([H])C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCOC(C)=O lipidmaps:LMST01031102 UQSMZCYYNIALNN-OSJJDKCPSA-N MNXM24402 2-ethyl-2-methyl-butanoic acid C7H13O2 -1 129.1775 InChI=1S/C7H14O2/c1-4-7(3,5-2)6(8)9/h4-5H2,1-3H3,(H,8,9)/p-1 CCC(C)(CC)C([O-])=O lipidmaps:LMFA01020146 LHJPKLWGGMAUAN-UHFFFAOYSA-M MNXM24403 Cyanidin 3,3'-di-glucoside-7-(6''-caffeoylglucoside) C42H46O24 0 934.8002 InChI=1S/C42H46O24/c43-12-26-30(50)33(53)37(57)41(64-26)62-24-8-16(3-5-20(24)46)39-25(63-42-38(58)34(54)31(51)27(13-44)65-42)11-18-21(47)9-17(10-23(18)61-39)60-40-36(56)35(55)32(52)28(66-40)14-59-29(49)6-2-15-1-4-19(45)22(48)7-15/h1-11,26-28,30-38,40-44,50-58H,12-14H2,(H3-,45,46,47,48,49)/t26?,27?,28?,30-,31-,32-,33+,34+,35+,36?,37?,38?,40-,41-,42-/m1/s1 OCC1O[C@@H](Oc2cc(ccc2O)-c2[o+]c3cc(O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)C4O)cc([O-])c3cc2O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010217 YVKLONZWAFCIAE-MDBHTUDBSA-N MNXM24404 4alpha,14alpha-dimethyl-24-methylene-cholest-9(11)-en-3beta-ol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h14,19,21-24,26-27,31H,3,9-13,15-18H2,1-2,4-8H3/t21-,22+,23-,24+,26-,27+,28+,29-,30+/m1/s1 [H][C@@](C)(CCC(=C)C(C)C)[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C lipidmaps:LMST01030106 FPGXQODNUNHTTC-OTTZFBRQSA-N MNXM24405 9-OAc-NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601BK00 MNXM24406 2,2-dimethyl-hexanoic acid C8H15O2 -1 143.204 InChI=1S/C8H16O2/c1-4-5-6-8(2,3)7(9)10/h4-6H2,1-3H3,(H,9,10)/p-1 CCCCC(C)(C)C([O-])=O lipidmaps:LMFA01020150 YTTWDTVYXAEAJA-UHFFFAOYSA-M MNXM24407 Fucalpha1-2Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C70H129NO27 0 1416.7638 InChI=1S/C70H129NO27/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(77)71-44(45(76)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-89-66-59(86)56(83)62(48(40-74)93-66)95-68-60(87)57(84)63(49(41-75)94-68)96-69-61(88)64(53(80)47(39-73)91-69)97-70-65(55(82)52(79)46(38-72)92-70)98-67-58(85)54(81)51(78)43(3)90-67/h34,36,43-49,51-70,72-76,78-88H,4-33,35,37-42H2,1-3H3,(H,71,77)/b36-34+/t43?,44-,45+,46?,47?,48?,49?,51+,52-,53-,54?,55-,56+,57+,58-,59?,60?,61?,62+,63-,64-,65?,66+,67+,68-,69-,70+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AU04 JQVWZYYEUDJHEM-GTPULBSJSA-N MNXM24409 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C119H208N5O59 -1 2652.9235 InChI=1S/C119H209N5O59/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(141)124-62(63(138)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)55-162-111-92(155)89(152)98(71(52-131)172-111)174-115-94(157)106(84(147)67(48-127)166-115)181-109-77(122-60(7)136)102(177-112-90(153)87(150)79(142)56(3)163-112)99(72(53-132)170-109)175-116-95(158)104(82(145)68(49-128)167-116)179-108-76(121-59(6)135)86(149)97(70(51-130)169-108)173-114-93(156)105(83(146)66(47-126)165-114)180-110-78(123-61(8)137)103(178-113-91(154)88(151)80(143)57(4)164-113)100(73(54-133)171-110)176-117-96(159)107(85(148)69(50-129)168-117)183-119(118(160)161)45-64(139)75(120-58(5)134)101(182-119)81(144)65(140)46-125/h41,43,56-57,62-73,75-117,125-133,138-140,142-159H,9-40,42,44-55H2,1-8H3,(H,120,134)(H,121,135)(H,122,136)(H,123,137)(H,124,141)(H,160,161)/p-1/b43-41+/t56?,57?,62-,63+,64?,65+,66?,67?,68?,69?,70?,71?,72?,73?,75+,76?,77?,78?,79+,80+,81+,82-,83-,84-,85-,86+,87?,88?,89+,90-,91-,92?,93?,94?,95?,96?,97+,98+,99+,100+,101?,102+,103+,104-,105-,106-,107-,108-,109-,110-,111+,112+,113+,114-,115-,116-,117-,119-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FV05 QYGVMRYVWWYOLV-NKEAGXJNSA-M MNXM24410 Galbeta1-4GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C78H141N3O33 0 1648.9544 InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(91)81-46(47(90)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-103-75-65(100)62(97)70(52(41-86)108-75)112-77-66(101)63(98)69(53(42-87)109-77)110-74-56(80-45(4)89)71(58(93)49(38-83)104-74)113-78-67(102)72(59(94)50(39-84)106-78)114-73-55(79-44(3)88)60(95)68(51(40-85)107-73)111-76-64(99)61(96)57(92)48(37-82)105-76/h33,35,46-53,55-78,82-87,90,92-102H,5-32,34,36-43H2,1-4H3,(H,79,88)(H,80,89)(H,81,91)/b35-33+/t46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57-,58-,59-,60+,61-,62+,63+,64?,65?,66?,67?,68+,69-,70+,71+,72-,73-,74-,75+,76-,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AF03 RDDMJUIJHUOWAQ-UWMUKUKISA-N MNXM24411 2-methyl-2-hexacosenoic acid C27H51O2 -1 407.6932 InChI=1S/C27H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2)27(28)29/h25H,3-24H2,1-2H3,(H,28,29)/p-1/b26-25+ CCCCCCCCCCCCCCCCCCCCCCC\C=C(/C)C([O-])=O lipidmaps:LMFA01020264 NCBYNTHKMJPLDB-OCEACIFDSA-M MNXM24412 7,4',5'-Trihydroxy-3,5,3'-trimethoxyflavone C18H15O8 -1 359.3074 InChI=1S/C18H16O8/c1-23-11-6-9(19)7-12-14(11)16(22)18(25-3)17(26-12)8-4-10(20)15(21)13(5-8)24-2/h4-7,19-21H,1-3H3/p-1 COc1cc(cc(O)c1O)-c1oc2cc([O-])cc(OC)c2c(=O)c1OC lipidmaps:LMPK12112782 ODRBLEJSVVCENJ-UHFFFAOYSA-M MNXM24414 7-methyl-nonanoic acid C10H19O2 -1 171.2572 InChI=1S/C10H20O2/c1-3-9(2)7-5-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/p-1 CCC(C)CCCCCC([O-])=O lipidmaps:LMFA01020246 TUIJQPRMECGEKA-UHFFFAOYSA-M MNXM24415 9-OAc-NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C88H152N4O40 -2 1906.1524 InChI=1S/C88H154N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(107)92-52(53(102)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-121-82-71(113)70(112)74(60(44-96)124-82)126-84-73(115)80(132-88(86(118)119)40-55(104)63(89-48(3)98)77(129-88)66(108)56(105)41-93)75(61(45-97)125-84)127-81-65(91-50(5)100)76(68(110)58(42-94)122-81)128-83-72(114)79(69(111)59(43-95)123-83)131-87(85(116)117)39-54(103)64(90-49(4)99)78(130-87)67(109)57(106)47-120-51(6)101/h35,37,52-61,63-84,93-97,102-106,108-115H,7-34,36,38-47H2,1-6H3,(H,89,98)(H,90,99)(H,91,100)(H,92,107)(H,116,117)(H,118,119)/p-2/b37-35+/t52-,53+,54?,55?,56+,57+,58?,59?,60?,61?,63+,64+,65?,66+,67+,68-,69-,70+,71?,72?,73?,74+,75-,76+,77?,78?,79-,80+,81-,82+,83-,84-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)COC(C)=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CK03 OQTCTKZGRMXLRL-GBBSHJAHSA-L MNXM24416 Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C116H204N4O57 0 2566.8536 InChI=1S/C116H204N4O57/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(134)120-60(61(133)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-156-109-93(152)89(148)100(70(53-129)167-109)171-114-94(153)101(79(138)64(47-123)162-114)173-107-74(118-58(5)131)84(143)98(68(51-127)165-107)170-115-96(155)103(82(141)71(168-115)55-157-106-73(117-57(4)130)83(142)97(67(50-126)164-106)169-113-95(154)102(80(139)65(48-124)161-113)175-111-91(150)87(146)77(136)62(45-121)159-111)174-108-75(119-59(6)132)85(144)99(69(52-128)166-108)172-116-105(177-110-90(149)86(145)76(135)56(3)158-110)104(81(140)66(49-125)163-116)176-112-92(151)88(147)78(137)63(46-122)160-112/h21-22,41,43,56,60-71,73-116,121-129,133,135-155H,7-20,23-40,42,44-55H2,1-6H3,(H,117,130)(H,118,131)(H,119,132)(H,120,134)/b22-21-,43-41+/t56?,60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76+,77-,78-,79-,80-,81-,82-,83+,84+,85+,86?,87-,88-,89+,90-,91?,92?,93?,94?,95?,96?,97+,98+,99+,100+,101-,102-,103-,104-,105?,106+,107-,108-,109+,110+,111-,112-,113-,114-,115-,116-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EA08 NTZTXFIKCDVKJL-TVMOPOTRSA-N MNXM24417 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-6(Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C110H195N5O52 0 2419.7276 InChI=1S/C110H195N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(129)115-59(60(128)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-148-105-90(145)87(142)96(68(51-123)158-105)162-108-91(146)97(78(133)63(46-118)153-108)164-103-74(114-58(7)127)84(139)94(67(50-122)157-103)161-109-92(147)98(165-104-73(113-57(6)126)83(138)93(66(49-121)156-104)160-107-89(144)86(141)77(132)62(45-117)152-107)80(135)69(159-109)53-149-101-72(112-56(5)125)82(137)95(65(48-120)155-101)163-110-100(167-106-88(143)85(140)75(130)54(3)150-106)99(79(134)64(47-119)154-110)166-102-71(111-55(4)124)81(136)76(131)61(44-116)151-102/h40,42,54,59-69,71-110,116-123,128,130-147H,8-39,41,43-53H2,1-7H3,(H,111,124)(H,112,125)(H,113,126)(H,114,127)(H,115,129)/b42-40+/t54?,59-,60+,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75+,76-,77-,78-,79-,80-,81+,82+,83+,84+,85?,86-,87+,88-,89?,90?,91?,92?,93+,94+,95+,96+,97-,98-,99-,100?,101+,102-,103-,104-,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EI05 MIAXOPVKIPQUSL-OEEDEFFXSA-N MNXM24419 GalNAcbeta1-3Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C88H159N3O37 0 1851.202 InChI=1S/C88H159N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)70(109)77(58(46-96)121-84)124-86-74(113)71(110)76(59(47-97)122-86)123-83-62(90-51(5)99)78(65(104)55(43-93)118-83)125-88-81(128-85-72(111)69(108)63(102)49(3)116-85)80(67(106)57(45-95)120-88)127-87-75(114)79(66(105)56(44-94)119-87)126-82-61(89-50(4)98)68(107)64(103)54(42-92)117-82/h38,40,49,52-59,61-88,92-97,100,102-114H,6-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b40-38+/t49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67-,68+,69?,70+,71+,72-,73?,74?,75?,76-,77+,78+,79-,80-,81?,82-,83-,84+,85+,86-,87+,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AL05 SYOJWXSZPKLLOA-CWFUXERJSA-N MNXM24421 NeuAcalpha2-6Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C85H150N3O36 -1 1790.0995 InChI=1S/C85H151N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(99)88-51(52(96)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-113-80-71(108)69(106)74(58(46-93)118-80)120-82-73(110)78(67(104)57(45-92)116-82)123-83-72(109)77(66(103)56(44-91)117-83)122-79-62(87-50(4)95)75(65(102)55(43-90)115-79)121-81-70(107)68(105)64(101)59(119-81)48-114-85(84(111)112)41-53(97)61(86-49(3)94)76(124-85)63(100)54(98)42-89/h19-20,37,39,51-59,61-83,89-93,96-98,100-110H,5-18,21-36,38,40-48H2,1-4H3,(H,86,94)(H,87,95)(H,88,99)(H,111,112)/p-1/b20-19-,39-37+/t51-,52+,53?,54+,55?,56?,57?,58?,59?,61+,62?,63+,64-,65-,66-,67-,68-,69+,70?,71?,72?,73?,74+,75+,76?,77-,78-,79-,80+,81-,82-,83+,85+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GL07 SCKWCSYJAUESFD-CMBMRZFLSA-M MNXM24422 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C138H240N6O73 0 3151.3786 InChI=1S/C138H240N6O73/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-82(163)144-66(67(162)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)58-190-130-108(184)104(180)119(79(57-156)204-130)212-136-109(185)120(91(167)71(49-148)198-136)213-127-85(141-63(5)159)99(175)117(77(55-154)201-127)210-137-113(189)124(94(170)80(205-137)59-191-125-83(139-61(3)157)96(172)114(74(52-151)199-125)207-131-105(181)101(177)88(164)68(46-145)193-131)215-129-87(143-65(7)161)100(176)118(78(56-155)203-129)211-138-112(188)123(214-128-86(142-64(6)160)98(174)116(76(54-153)202-128)209-135-111(187)122(93(169)73(51-150)197-135)217-133-107(183)103(179)90(166)70(48-147)195-133)95(171)81(206-138)60-192-126-84(140-62(4)158)97(173)115(75(53-152)200-126)208-134-110(186)121(92(168)72(50-149)196-134)216-132-106(182)102(178)89(165)69(47-146)194-132/h22-23,42,44,66-81,83-138,145-156,162,164-189H,8-21,24-41,43,45-60H2,1-7H3,(H,139,157)(H,140,158)(H,141,159)(H,142,160)(H,143,161)(H,144,163)/b23-22-,44-42+/t66-,67+,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,83?,84?,85?,86?,87?,88-,89-,90-,91-,92-,93-,94-,95-,96+,97+,98+,99+,100+,101-,102-,103-,104+,105?,106?,107?,108?,109?,110?,111?,112?,113?,114+,115+,116+,117+,118+,119+,120-,121-,122-,123-,124-,125+,126+,127-,128-,129-,130+,131-,132-,133+,134-,135-,136-,137-,138-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CA08 SBYAKVZDLBGXEC-AUKZSBSCSA-N MNXM24423 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C73H130N3O26 -1 1465.8183 InChI=1S/C73H131N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(86)76-49(50(83)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-95-70-63(91)62(90)65(54(44-79)97-70)99-71-64(92)68(66(55(45-80)98-71)100-69-58(75-48(4)82)61(89)60(88)53(43-78)96-69)102-73(72(93)94)41-51(84)57(74-47(3)81)67(101-73)59(87)52(85)42-77/h19-20,37,39,49-55,57-71,77-80,83-85,87-92H,5-18,21-36,38,40-46H2,1-4H3,(H,74,81)(H,75,82)(H,76,86)(H,93,94)/p-1/b20-19-,39-37+/t49-,50+,51?,52+,53?,54?,55?,57+,58?,59+,60-,61+,62+,63?,64?,65+,66-,67?,68+,69-,70+,71-,73-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AM07 SKEFIZUMXOYBHZ-GDNFDKMKSA-M MNXM24424 9Z,11Z-Tetradecadienal C14H24O 0 208.3398 InChI=1S/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-6,14H,2,7-13H2,1H3/b4-3-,6-5- [H]C(=O)CCCCCCC\C=C/C=C\CC lipidmaps:LMFA06000186 MDQSKCQQGXJOMN-OUPQRBNQSA-N MNXM24425 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C85H150N3O35 -1 1774.1001 InChI=1S/C85H151N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(99)88-52(53(96)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-112-80-70(107)68(105)73(58(46-92)117-80)118-82-71(108)77(65(102)56(44-90)114-82)121-79-62(87-51(5)95)76(74(59(47-93)116-79)119-81-69(106)67(104)63(100)49(3)113-81)120-83-72(109)78(66(103)57(45-91)115-83)123-85(84(110)111)42-54(97)61(86-50(4)94)75(122-85)64(101)55(98)43-89/h20-21,38,40,49,52-59,61-83,89-93,96-98,100-109H,6-19,22-37,39,41-48H2,1-5H3,(H,86,94)(H,87,95)(H,88,99)(H,110,111)/p-1/b21-20-,40-38+/t49?,52-,53+,54?,55+,56?,57?,58?,59?,61+,62?,63+,64+,65-,66-,67?,68+,69-,70?,71?,72?,73+,74+,75?,76+,77-,78-,79-,80+,81+,82-,83-,85-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DL07 ZTGMWTLRBMYMIC-JSJPRTIVSA-M MNXM24427 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C76H137N3O32 0 1604.9019 InChI=1S/C76H137N3O32/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(88)79-45(46(87)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-100-73-64(98)62(96)67(51(40-84)106-73)107-75-65(99)68(57(91)48(37-81)103-75)109-72-54(78-44(5)86)60(94)66(50(39-83)105-72)108-76-70(111-74-63(97)61(95)55(89)42(3)101-74)69(58(92)49(38-82)104-76)110-71-53(77-43(4)85)59(93)56(90)47(36-80)102-71/h32,34,42,45-51,53-76,80-84,87,89-99H,6-31,33,35-41H2,1-5H3,(H,77,85)(H,78,86)(H,79,88)/b34-32+/t42?,45-,46+,47?,48?,49?,50?,51?,53?,54?,55+,56-,57-,58-,59+,60+,61?,62+,63-,64?,65?,66+,67+,68-,69-,70?,71+,72-,73+,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CU02 HBXFGFOHPIMAMH-SESDFVLISA-N MNXM24428 3'-Geranyl-3,4,2',4'-tetrahydroxy-6'-methoxydihydrochalcone C26H32O6 0 440.5287 InChI=1S/C26H32O6/c1-16(2)6-5-7-17(3)8-11-19-22(29)15-24(32-4)25(26(19)31)21(28)13-10-18-9-12-20(27)23(30)14-18/h6,8-9,12,14-15,27,29-31H,5,7,10-11,13H2,1-4H3/b17-8+ COc1cc(O)c(C\C=C(/C)CCC=C(C)C)c(O)c1C(=O)CCc1ccc(O)c(O)c1 lipidmaps:LMPK12120539 OPTNSSIVXUBMMA-CAOOACKPSA-N MNXM24429 5,7,3'-Trihydroxy-3,6,8,4',5'-pentamethoxyflavone C20H19O10 -1 419.3594 InChI=1S/C20H20O10/c1-25-10-7-8(6-9(21)16(10)26-2)15-19(28-4)13(23)11-12(22)18(27-3)14(24)20(29-5)17(11)30-15/h6-7,21-22,24H,1-5H3/p-1 COc1cc(cc(O)c1OC)-c1oc2c(OC)c([O-])c(OC)c(O)c2c(=O)c1OC lipidmaps:LMPK12113363 NFIDLKYHCKUWAW-UHFFFAOYSA-M MNXM24430 5,7,3'-Trihydroxy-8,4',5'-trimethoxyflavone C18H15O8 -1 359.3074 InChI=1S/C18H16O8/c1-23-14-5-8(4-11(21)16(14)24-2)13-7-10(20)15-9(19)6-12(22)17(25-3)18(15)26-13/h4-7,19,21-22H,1-3H3/p-1 COc1cc(cc(O)c1OC)-c1cc(=O)c2c(O)cc([O-])c(OC)c2o1 lipidmaps:LMPK12111413 XGIUYVCQIWQCCU-UHFFFAOYSA-M MNXM24431 3beta,6alpha-dihydroxy-5alpha-androst-9(11)-en-17-one C19H28O3 0 304.4238 InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h6,11-13,15-16,20-21H,3-5,7-10H2,1-2H3/t11-,12-,13-,15+,16-,18+,19-/m0/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC=C1[C@@]2([H])C[C@H](O)[C@@]2([H])C[C@@H](O)CC[C@]12C lipidmaps:LMST02020109 XPZLHFVJJIIHPB-JBKBKXHMSA-N MNXM24432 1-(O-alpha-D-mannopyranosyl)-(1,3R,25S,27R)-octacosanetetrol C34H68O9 0 620.8983 InChI=1S/C34H68O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27-41H,2-26H2,1H3/t27-,28-,29+,30?,31-,32?,33-,34+/m1/s1 C[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O lipidmaps:LMFA13010016 YTSUVFCOVQACBU-OMHYEBEVSA-N MNXM24433 5,6,7,4'-Tetrahydroxy-3'-methoxyisoflavone C16H11O7 -1 315.2549 InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)17)8-6-23-12-5-10(18)15(20)16(21)13(12)14(8)19/h2-6,17-18,20-21H,1H3/p-1 COc1cc(ccc1O)-c1coc2cc([O-])c(O)c(O)c2c1=O lipidmaps:LMPK12050409 FOYZEKURDCJBSQ-UHFFFAOYSA-M MNXM24434 10-oxo-nonadecanoic acid C19H35O3 -1 311.4799 InChI=1S/C19H36O3/c1-2-3-4-5-6-9-12-15-18(20)16-13-10-7-8-11-14-17-19(21)22/h2-17H2,1H3,(H,21,22)/p-1 CCCCCCCCCC(=O)CCCCCCCCC([O-])=O lipidmaps:LMFA01060128 PEBIXVCZWGYSTN-UHFFFAOYSA-M MNXM24436 (E)-4-oxohex-2-enal C6H8O2 0 112.1265 InChI=1S/C6H8O2/c1-2-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+ CCC(=O)\C=C\C=O chebi:76721 GVKYFODEMNCLGS-ONEGZZNKSA-N MNXM24437 GalNAcbeta1-3(Fucalpha2-3Galbeta1-3GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C90H163N3O37 0 1879.2551 InChI=1S/C90H163N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-87-73(112)71(110)77(59(47-97)122-87)126-88-74(113)72(111)78(60(48-98)123-88)127-90-76(115)82(130-85-63(91-52(4)100)69(108)66(105)56(44-94)119-85)79(61(49-99)124-90)128-86-64(92-53(5)101)80(67(106)57(45-95)120-86)129-89-75(114)81(68(107)58(46-96)121-89)125-83-70(109)65(104)51(3)118-84(83)116/h40,42,51,54-61,63-90,94-99,102,104-116H,6-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b42-40+/t51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66-,67-,68-,69+,70?,71+,72+,73?,74?,75?,76?,77+,78-,79-,80+,81-,82+,83-,84+,85-,86-,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BN06 KBAPJGJDOZAFKQ-JXEFFCKKSA-N MNXM24438 5beta-Cholane-3alpha,7alpha,24-triol C24H42O3 0 378.5885 InChI=1S/C24H42O3/c1-15(5-4-12-25)18-6-7-19-22-20(9-11-24(18,19)3)23(2)10-8-17(26)13-16(23)14-21(22)27/h15-22,25-27H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24-/m1/s1 [H][C@@](C)(CCCO)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010312 NGALQDLKWWSXMK-CBHFXPLJSA-N MNXM24439 Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C82H149NO38 0 1757.0444 InChI=1S/C82H149NO38/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-54(92)83-45(46(91)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)44-108-76-64(102)61(99)70(52(42-89)114-76)116-78-65(103)62(100)71(53(43-90)115-78)117-79-66(104)73(57(95)48(38-85)110-79)119-81-68(106)75(59(97)50(40-87)112-81)121-82-69(107)74(58(96)51(41-88)113-82)120-80-67(105)72(56(94)49(39-86)111-80)118-77-63(101)60(98)55(93)47(37-84)109-77/h33,35,45-53,55-82,84-91,93-107H,3-32,34,36-44H2,1-2H3,(H,83,92)/b35-33+/t45-,46+,47?,48?,49?,50?,51?,52?,53?,55-,56-,57-,58-,59-,60-,61+,62+,63?,64?,65?,66?,67?,68?,69?,70+,71-,72-,73-,74-,75-,76+,77+,78-,79-,80+,81+,82+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AW04 IZRWFLOEAHYMOB-XYVCMYCHSA-N MNXM24440 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C99H174N5O46 -1 2170.4473 InChI=1S/C99H175N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-66(119)104-55(56(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-135-94-80(129)79(128)85(64(48-111)142-94)145-96-82(131)89(148-95-81(130)88(74(123)61(45-108)139-95)147-93-70(103-54(6)115)86(73(122)60(44-107)138-93)146-92-68(101-52(4)113)77(126)72(121)59(43-106)137-92)76(125)65(143-96)50-136-91-69(102-53(5)114)78(127)84(63(47-110)141-91)144-97-83(132)90(75(124)62(46-109)140-97)150-99(98(133)134)41-57(117)67(100-51(3)112)87(149-99)71(120)58(118)42-105/h37,39,55-65,67-97,105-111,116-118,120-132H,7-36,38,40-50H2,1-6H3,(H,100,112)(H,101,113)(H,102,114)(H,103,115)(H,104,119)(H,133,134)/p-1/b39-37+/t55-,56+,57?,58+,59?,60?,61?,62?,63?,64?,65?,67+,68?,69?,70?,71+,72-,73-,74-,75-,76-,77+,78+,79+,80?,81?,82?,83?,84+,85+,86+,87?,88-,89-,90-,91+,92+,93-,94+,95+,96-,97-,99-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GP04 GVDPDFJTTKSSFB-OCGVKDLZSA-M MNXM24441 Allohyodeoxycholic acid C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010028 DGABKXLVXPYZII-QQBNODFASA-M MNXM24442 Fucalpha2-3Galbeta1-3GalNAcbeta1-4Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C74H134N2O32 0 1563.85 InChI=1S/C74H134N2O32/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(84)76-43(44(83)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-97-71-59(92)56(89)64(47(37-79)101-71)106-73-61(94)58(91)65(49(39-81)103-73)107-72-60(93)57(90)63(48(38-80)102-72)105-70-51(75-42(4)82)66(53(86)45(35-77)99-70)108-74-62(95)67(54(87)46(36-78)100-74)104-68-55(88)52(85)41(3)98-69(68)96/h31,33,41,43-49,51-74,77-81,83,85-96H,5-30,32,34-40H2,1-4H3,(H,75,82)(H,76,84)/b33-31+/t41?,43-,44+,45?,46?,47?,48?,49?,51?,52+,53-,54-,55?,56+,57+,58+,59?,60?,61?,62?,63-,64+,65-,66+,67-,68-,69+,70-,71+,72-,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5O)C4NC(C)=O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BM02 WVXVBCRMTMALTN-JYTQBDEMSA-N MNXM24443 7,4',5'-Trihydroxy-5,2'-oxido-4-phenylcoumarin C15H8O6 0 284.2204 InChI=1S/C15H8O6/c16-6-1-12-15-8(4-14(19)21-13(15)2-6)7-3-9(17)10(18)5-11(7)20-12/h1-5,16-18H Oc1cc2oc3cc(O)c(O)cc3c3cc(=O)oc(c1)c23 lipidmaps:LMPK12100060 MNLTYYVVVMDEEJ-UHFFFAOYSA-N MNXM24444 5-Hydroxy-7-methoxy-6-C-prenylflavanone C21H22O4 0 338.397 InChI=1S/C21H22O4/c1-13(2)9-10-15-18(24-3)12-19-20(21(15)23)16(22)11-17(25-19)14-7-5-4-6-8-14/h4-9,12,17,23H,10-11H2,1-3H3 COc1cc2OC(CC(=O)c2c(O)c1CC=C(C)C)c1ccccc1 lipidmaps:LMPK12140167 SIGVEYBZDIDQLH-UHFFFAOYSA-N MNXM24445 Manalpha1-3Manbeta1-4Glcbeta-Cer(d18:1/26:0) C62H117NO18 0 1164.5883 InChI=1S/C62H117NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)54(72)58(49(43-66)79-60)80-62-57(75)59(52(70)48(42-65)78-62)81-61-55(73)53(71)51(69)47(41-64)77-61/h37,39,45-49,51-62,64-67,69-75H,3-36,38,40-44H2,1-2H3,(H,63,68)/b39-37+/t45-,46+,47?,48?,49?,51+,52+,53-,54+,55?,56?,57?,58+,59-,60+,61+,62-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0507AA06 JMENXJYBCQFIRK-HLPOWZHWSA-N MNXM24446 9S,10S,11R-trihydroxy-12Z-octadecenoic acid C18H33O5 -1 329.4522 InChI=1S/C18H34O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h9,12,15-16,18-20,23H,2-8,10-11,13-14H2,1H3,(H,21,22)/p-1/b12-9-/t15-,16+,18-/m1/s1 CCCCC\C=C/[C@@H](O)[C@@H](O)[C@@H](O)CCCCCCCC([O-])=O lipidmaps:LMFA02000011 JHGVFGJXFVIYSM-BSHMHQBXSA-M MNXM24447 pelargonidin 3-O-beta-D-sambubioside C26H28O14 0 564.4921 InChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1 OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O chebi:74809 NKUOSFBSKVBOJC-AOBOYTTNSA-N MNXM24448 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C90H156N4O39 -2 1918.2061 InChI=1S/C90H158N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(109)94-54(55(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-122-84-73(115)72(114)76(62(48-99)125-84)127-86-75(117)82(133-90(88(120)121)43-57(106)66(92-52(4)102)80(131-90)69(111)59(108)45-96)77(63(49-100)126-86)128-83-67(93-53(5)103)78(70(112)60(46-97)123-83)129-85-74(116)81(71(113)61(47-98)124-85)132-89(87(118)119)42-56(105)65(91-51(3)101)79(130-89)68(110)58(107)44-95/h20-21,38,40,54-63,65-86,95-100,104-108,110-117H,6-19,22-37,39,41-50H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,109)(H,118,119)(H,120,121)/p-2/b21-20-,40-38+/t54-,55+,56?,57?,58+,59+,60?,61?,62?,63?,65+,66+,67?,68+,69+,70-,71-,72+,73?,74?,75?,76+,77-,78+,79?,80?,81-,82+,83-,84+,85-,86-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AS07 LZIGFMROBFWALA-ULLIEOONSA-L MNXM24449 7R-hydroxy-hexadecanoic acid C16H31O3 -1 271.4161 InChI=1S/C16H32O3/c1-2-3-4-5-6-7-9-12-15(17)13-10-8-11-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1/t15-/m1/s1 CCCCCCCCC[C@@H](O)CCCCCC([O-])=O lipidmaps:LMFA01050414 PHFQJBDKBCFMOS-OAHLLOKOSA-M MNXM24450 4,9-octadecadiynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-13,16-17H2,1H3,(H,19,20)/p-1 CCCCCCCCC#CCCCC#CCCC([O-])=O lipidmaps:LMFA01030521 GUABOZSBYLESTL-UHFFFAOYSA-M MNXM24451 7-Oxotetradecanoic acid C14H25O3 -1 241.347 InChI=1S/C14H26O3/c1-2-3-4-5-7-10-13(15)11-8-6-9-12-14(16)17/h2-12H2,1H3,(H,16,17)/p-1 CCCCCCCC(=O)CCCCCC([O-])=O lipidmaps:LMFA01060189 CDYSHNKYPKNGES-UHFFFAOYSA-M MNXM24452 Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C99H170N5O47 -3 2182.416 InChI=1S/C99H173N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(121)104-56(57(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)51-138-91-81(130)79(128)83(66(49-110)141-91)143-93-82(131)89(84(67(50-111)142-93)144-90-72(103-55(6)115)85(75(124)63(46-107)139-90)145-92-80(129)78(127)74(123)62(45-106)140-92)151-99(96(136)137)43-60(119)71(102-54(5)114)88(150-99)77(126)65(48-109)147-98(95(134)135)42-59(118)70(101-53(4)113)87(149-98)76(125)64(47-108)146-97(94(132)133)41-58(117)69(100-52(3)112)86(148-97)73(122)61(120)44-105/h37,39,56-67,69-93,105-111,116-120,122-131H,7-36,38,40-51H2,1-6H3,(H,100,112)(H,101,113)(H,102,114)(H,103,115)(H,104,121)(H,132,133)(H,134,135)(H,136,137)/p-3/b39-37+/t56-,57+,58?,59?,60?,61+,62?,63?,64+,65+,66?,67?,69+,70+,71+,72?,73+,74-,75-,76+,77+,78-,79+,80?,81?,82?,83+,84-,85+,86?,87?,88?,89+,90-,91+,92-,93-,97+,98+,99-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AR04 DLUXRQZDMDCEQQ-IAMCLCHPSA-K MNXM24453 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C85H151N4O36 -1 1805.1142 InChI=1S/C85H152N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(102)89-51(52(99)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-114-81-70(109)69(108)74(58(45-94)118-81)121-83-72(111)78(75(59(46-95)119-83)122-79-62(87-49(4)97)67(106)65(104)55(42-91)115-79)123-80-63(88-50(5)98)68(107)73(57(44-93)117-80)120-82-71(110)77(66(105)56(43-92)116-82)125-85(84(112)113)40-53(100)61(86-48(3)96)76(124-85)64(103)54(101)41-90/h36,38,51-59,61-83,90-95,99-101,103-111H,6-35,37,39-47H2,1-5H3,(H,86,96)(H,87,97)(H,88,98)(H,89,102)(H,112,113)/p-1/b38-36+/t51-,52+,53?,54+,55?,56?,57?,58?,59?,61+,62?,63?,64+,65-,66-,67+,68+,69+,70?,71?,72?,73+,74+,75-,76?,77-,78+,79-,80-,81+,82-,83-,85-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CW04 DTOUCWAIJMFIOP-FUARRSKFSA-M MNXM24454 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C110H193N5O56 0 2481.7093 InChI=1S/C110H193N5O56/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-66(130)115-55(56(129)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)48-150-104-87(147)84(144)92(65(47-124)161-104)163-108-89(149)95(76(136)60(42-119)156-108)167-101-68(112-52(6)126)80(140)90(63(45-122)159-101)162-107-88(148)94(75(135)59(41-118)155-107)166-102-69(113-53(7)127)81(141)91(64(46-123)160-102)164-109-98(170-105-85(145)82(142)71(131)49(3)151-105)97(78(138)61(43-120)157-109)169-103-70(114-54(8)128)93(74(134)58(40-117)154-103)165-110-99(171-106-86(146)83(143)72(132)50(4)152-106)96(77(137)62(44-121)158-110)168-100-67(111-51(5)125)79(139)73(133)57(39-116)153-100/h35,37,49-50,55-65,67-110,116-124,129,131-149H,9-34,36,38-48H2,1-8H3,(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,130)/b37-35+/t49?,50?,55-,56+,57?,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70?,71+,72+,73-,74-,75-,76-,77-,78-,79+,80+,81+,82?,83?,84+,85-,86-,87?,88?,89?,90+,91+,92+,93+,94-,95-,96-,97-,98?,99?,100+,101-,102-,103+,104+,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9NC(C)=O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AY02 SWDACRZCVFTKOK-DBLGFRRBSA-N MNXM24455 5,7-Dihydroxy-3,6-dimethoxy-4'-prenyloxyflavone C22H21O7 -1 397.3985 InChI=1S/C22H22O7/c1-12(2)9-10-28-14-7-5-13(6-8-14)20-22(27-4)19(25)17-16(29-20)11-15(23)21(26-3)18(17)24/h5-9,11,23-24H,10H2,1-4H3/p-1 COc1c([O-])cc2oc(-c3ccc(OCC=C(C)C)cc3)c(OC)c(=O)c2c1O lipidmaps:LMPK12112853 IDAXSSXPTYXRHT-UHFFFAOYSA-M MNXM24456 2',4',4-Trihydroxy-3',3-dimethoxychalcone 4'-O-glucoside C23H26O11 0 478.4459 InChI=1S/C23H26O11/c1-31-16-9-11(4-7-14(16)26)3-6-13(25)12-5-8-15(22(32-2)18(12)27)33-23-21(30)20(29)19(28)17(10-24)34-23/h3-9,17,19-21,23-24,26-30H,10H2,1-2H3/b6-3+/t17?,19-,20+,21?,23-/m1/s1 COc1cc(\C=C\C(=O)c2ccc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c(OC)c2O)ccc1O lipidmaps:LMPK12120180 LIYUMMBCLLSJKG-UMBKIMBVSA-N MNXM24457 NeuAcalpha2-3Galbeta-Cer(d18:1/26:0) C61H113N2O16 -1 1130.5543 InChI=1S/C61H114N2O16/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-52(70)63-47(48(67)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)45-76-59-56(73)58(55(72)51(44-65)77-59)79-61(60(74)75)42-49(68)53(62-46(3)66)57(78-61)54(71)50(69)43-64/h38,40,47-51,53-59,64-65,67-69,71-73H,4-37,39,41-45H2,1-3H3,(H,62,66)(H,63,70)(H,74,75)/p-1/b40-38+/t47-,48+,49?,50+,51?,53+,54+,55-,56?,57?,58-,59+,61-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@]2(CC(O)[C@@H](NC(C)=O)C(O2)[C@H](O)[C@H](O)CO)C([O-])=O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AA06 NLGDCEBNRSPIEC-VTGXZVQKSA-M MNXM24458 KDNalpha2-6Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C79H141N2O31 -1 1614.9602 InChI=1S/C79H142N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(90)81-50(51(87)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-103-75-68(99)66(97)70(56(46-85)107-75)109-77-69(100)72(64(95)55(45-84)106-77)111-74-59(80-49(3)86)71(63(94)54(44-83)105-74)110-76-67(98)65(96)62(93)57(108-76)48-104-79(78(101)102)42-52(88)60(91)73(112-79)61(92)53(89)43-82/h18-19,38,40,50-57,59-77,82-85,87-89,91-100H,4-17,20-37,39,41-48H2,1-3H3,(H,80,86)(H,81,90)(H,101,102)/p-1/b19-18-,40-38+/t50-,51+,52?,53+,54?,55?,56?,57?,59?,60+,61+,62-,63+,64-,65-,66+,67?,68?,69?,70+,71+,72-,73?,74-,75+,76-,77-,79+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EC08 JSATUTCOILCVKM-FUJZPTEVSA-M MNXM24459 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C120H210N6O57 0 2648.9574 InChI=1S/C120H210N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-76(142)126-64(65(141)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)56-162-115-97(158)95(156)101(74(55-135)173-115)175-117-98(159)106(89(150)71(52-132)170-117)180-113-81(125-63(8)140)104(87(148)70(51-131)168-113)177-119-100(161)107(181-114-80(124-62(7)139)103(86(147)69(50-130)169-114)176-118-99(160)105(88(149)72(53-133)171-118)179-111-77(121-59(4)136)92(153)83(144)66(47-127)166-111)91(152)75(174-119)57-163-110-79(123-61(6)138)102(85(146)68(49-129)165-110)178-120-109(183-116-96(157)94(155)82(143)58(3)164-116)108(90(151)73(54-134)172-120)182-112-78(122-60(5)137)93(154)84(145)67(48-128)167-112/h23-24,43,45,58,64-75,77-120,127-135,141,143-161H,9-22,25-42,44,46-57H2,1-8H3,(H,121,136)(H,122,137)(H,123,138)(H,124,139)(H,125,140)(H,126,142)/b24-23-,45-43+/t58?,64-,65+,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,77?,78?,79?,80?,81?,82+,83-,84-,85+,86+,87+,88-,89-,90-,91-,92+,93+,94?,95+,96-,97?,98?,99?,100?,101+,102+,103+,104+,105-,106-,107-,108-,109?,110+,111+,112-,113-,114-,115+,116+,117-,118-,119-,120-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BL08 PJJKHUMETFPMBH-FIOWAWMQSA-N MNXM24460 Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505BQ00 MNXM24461 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C105H183N4O49 -1 2285.5745 InChI=1S/C105H184N4O49/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(122)109-58(59(119)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)51-141-98-85(136)81(132)88(64(48-113)149-98)151-102-86(137)94(77(128)67(150-102)52-142-96-70(107-56(6)117)92(154-100-83(134)79(130)73(124)54(4)144-100)89(65(49-114)147-96)153-101-84(135)80(131)75(126)62(46-111)145-101)156-97-71(108-57(7)118)93(90(66(50-115)148-97)152-99-82(133)78(129)72(123)53(3)143-99)155-103-87(138)95(76(127)63(47-112)146-103)158-105(104(139)140)44-60(120)69(106-55(5)116)91(157-105)74(125)61(121)45-110/h22-23,40,42,53-54,58-67,69-103,110-115,119-121,123-138H,8-21,24-39,41,43-52H2,1-7H3,(H,106,116)(H,107,117)(H,108,118)(H,109,122)(H,139,140)/p-1/b23-22-,42-40+/t53?,54?,58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,69+,70?,71?,72+,73+,74+,75-,76-,77-,78?,79?,80-,81+,82-,83-,84?,85?,86?,87?,88+,89+,90+,91?,92+,93+,94-,95-,96+,97-,98+,99+,100+,101-,102-,103-,105-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DO07 IVVZKQRRSPHETF-WUIUUMMISA-M MNXM24462 Pelargonidin 3-(2'-acetylrutinoside) C29H32O15 0 620.5554 InChI=1S/C29H32O15/c1-11-21(34)24(37)27(41-12(2)30)29(40-11)39-10-20-22(35)23(36)25(38)28(44-20)43-19-9-16-17(33)7-15(32)8-18(16)42-26(19)13-3-5-14(31)6-4-13/h3-9,11,20-25,27-29,34-38H,10H2,1-2H3,(H2-,31,32,33)/t11?,20?,21-,22+,23-,24?,25?,27-,28+,29+/m0/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)cc3)C(O)[C@@H](O)[C@@H]2O)[C@@H](OC(C)=O)C(O)[C@H]1O lipidmaps:LMPK12010080 NCPSRVVXVGOYED-WTKKUXCYSA-N MNXM24463 Galalpha1-3Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C80H146N2O33 0 1664.0088 InChI=1S/C80H146N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-56(91)82-48(49(90)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)46-104-76-66(100)64(98)70(55(45-88)110-76)111-78-68(102)74(62(96)53(43-86)107-78)115-80-67(101)72(60(94)52(42-85)109-80)113-75-57(81-47(3)89)71(59(93)51(41-84)105-75)112-79-69(103)73(61(95)54(44-87)108-79)114-77-65(99)63(97)58(92)50(40-83)106-77/h36,38,48-55,57-80,83-88,90,92-103H,4-35,37,39-46H2,1-3H3,(H,81,89)(H,82,91)/b38-36+/t48-,49+,50?,51?,52?,53?,54?,55?,57?,58-,59-,60-,61-,62-,63-,64+,65?,66?,67?,68?,69?,70+,71+,72-,73-,74-,75-,76+,77+,78-,79-,80+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DJ05 SXMMRJAACCKUHH-RWPWOBSOSA-N MNXM24464 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C84H151N3O37 0 1795.0956 InChI=1S/C84H151N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(97)87-48(49(96)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-111-80-69(108)65(104)73(53(41-91)117-80)120-83-70(109)66(105)72(54(42-92)118-83)119-78-57(85-46(4)94)75(61(100)51(39-89)113-78)122-84-71(110)77(62(101)52(40-90)115-84)124-79-58(86-47(5)95)76(123-81-67(106)63(102)59(98)45(3)112-81)74(55(43-93)116-79)121-82-68(107)64(103)60(99)50(38-88)114-82/h34,36,45,48-55,57-84,88-93,96,98-110H,6-33,35,37-44H2,1-5H3,(H,85,94)(H,86,95)(H,87,97)/b36-34+/t45?,48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59+,60-,61-,62-,63?,64-,65+,66+,67-,68?,69?,70?,71?,72-,73+,74+,75+,76+,77-,78-,79-,80+,81+,82-,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AH03 FQEQIXIFLDKQJH-OONKBFQZSA-N MNXM24465 13Z-eicosenoic acid C20H37O2 -1 309.5071 InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-8H,2-6,9-19H2,1H3,(H,21,22)/p-1/b8-7- CCCCCC\C=C/CCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030367 URXZXNYJPAJJOQ-FPLPWBNLSA-M MNXM24466 7,9,13,17-tetramethyl-7S,14S-dihydroxy-2E,4E,8E,10E,12E,16-octadecahexaenoic acid C22H31O4 -1 359.4797 InChI=1S/C22H32O4/c1-17(2)13-14-20(23)19(4)11-9-10-18(3)16-22(5,26)15-8-6-7-12-21(24)25/h6-13,16,20,23,26H,14-15H2,1-5H3,(H,24,25)/p-1/b8-6+,10-9+,12-7+,18-16+,19-11+/t20-,22-/m0/s1 CC(C)=CC[C@H](O)C(\C)=C\C=C\C(\C)=C\[C@@](C)(O)C\C=C\C=C\C([O-])=O lipidmaps:LMFA01020290 AJIPQLGQGAHQQV-CGIKTRLWSA-M MNXM24467 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C78H141N3O32 0 1632.955 InChI=1S/C78H141N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-54(90)81-47(48(89)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-102-75-66(100)64(98)69(53(42-86)108-75)109-77-67(101)70(59(93)50(39-83)105-77)111-74-56(80-46(5)88)62(96)68(52(41-85)107-74)110-78-72(113-76-65(99)63(97)57(91)44(3)103-76)71(60(94)51(40-84)106-78)112-73-55(79-45(4)87)61(95)58(92)49(38-82)104-73/h34,36,44,47-53,55-78,82-86,89,91-101H,6-33,35,37-43H2,1-5H3,(H,79,87)(H,80,88)(H,81,90)/b36-34+/t44?,47-,48+,49?,50?,51?,52?,53?,55?,56?,57+,58-,59-,60-,61+,62+,63?,64+,65-,66?,67?,68+,69+,70-,71-,72?,73+,74-,75+,76+,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CU03 LYAXSVKURSGPAC-ZYXYGTJMSA-N MNXM24468 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C95H167N4O45 -1 2085.3428 InChI=1S/C95H168N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(113)99-52(53(110)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-129-89-75(123)73(121)79(59(44-104)135-89)137-93-78(126)86(81(61(46-106)136-93)138-87-64(97-50(5)108)71(119)68(116)56(41-101)131-87)142-91-76(124)84(69(117)57(42-102)132-91)141-88-65(98-51(6)109)83(140-90-74(122)72(120)66(114)48(3)130-90)80(60(45-105)134-88)139-92-77(125)85(70(118)58(43-103)133-92)144-95(94(127)128)39-54(111)63(96-49(4)107)82(143-95)67(115)55(112)40-100/h35,37,48,52-61,63-93,100-106,110-112,114-126H,7-34,36,38-47H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,113)(H,127,128)/p-1/b37-35+/t48?,52-,53+,54?,55+,56?,57?,58?,59?,60?,61?,63+,64?,65?,66+,67+,68-,69-,70-,71+,72?,73+,74-,75?,76?,77?,78?,79+,80+,81-,82?,83+,84-,85-,86+,87-,88-,89+,90+,91+,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GI03 FTZDGNGOLBYNBD-JXZNNCLISA-M MNXM24469 5,8,4'-Trihydroxy-3,6,7-trimethoxyflavone C18H16O8 0 360.3148 InChI=1S/C18H16O8/c1-23-16-11(20)10-12(21)17(24-2)18(25-3)13(22)15(10)26-14(16)8-4-6-9(19)7-5-8/h4-7,19,21-22H,1-3H3 COc1c(O)c2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c(O)c1OC lipidmaps:LMPK12113308 PQOFRNYPEFLMSD-UHFFFAOYSA-N MNXM24470 GalNAcbeta1-4(Galbeta1-4GlcNAcbeta1-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C76H139N3O28 0 1542.9202 InChI=1S/C76H139N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(88)79-49(50(87)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-98-74-66(96)64(94)69(54(44-83)102-74)105-76-67(97)71(70(55(45-84)103-76)106-72-57(77-47(3)85)61(91)59(89)51(41-80)99-72)107-73-58(78-48(4)86)62(92)68(53(43-82)101-73)104-75-65(95)63(93)60(90)52(42-81)100-75/h37,39,49-55,57-76,80-84,87,89-97H,5-36,38,40-46H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b39-37+/t49-,50+,51?,52?,53?,54?,55?,57?,58?,59-,60-,61+,62+,63-,64+,65?,66?,67?,68+,69+,70-,71+,72-,73-,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AO05 WXXYDJLBJKAQDT-RCXIMCDXSA-N MNXM24471 Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C98H174N4O43 0 2096.4312 InChI=1S/C98H174N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(114)102-56(57(113)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-130-94-82(127)79(124)88(64(50-109)138-94)143-97-83(128)89(72(117)60(46-105)134-97)144-92-69(101-55(5)112)76(121)87(63(49-108)137-92)142-98-84(129)90(145-93-68(100-54(4)111)75(120)86(62(48-107)136-93)141-96-81(126)78(123)71(116)59(45-104)133-96)73(118)65(139-98)52-131-91-67(99-53(3)110)74(119)85(61(47-106)135-91)140-95-80(125)77(122)70(115)58(44-103)132-95/h20-21,40,42,56-65,67-98,103-109,113,115-129H,6-19,22-39,41,43-52H2,1-5H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b21-20-,42-40+/t56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70-,71-,72-,73-,74+,75+,76+,77-,78-,79+,80?,81?,82?,83?,84?,85+,86+,87+,88+,89-,90-,91+,92-,93-,94+,95-,96-,97-,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AP08 AKPNTXUQSFFBBG-RJIVTKJTSA-N MNXM24474 GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C74H135N3O28 0 1514.867 InChI=1S/C74H135N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(86)77-47(48(85)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-96-72-63(93)62(92)67(53(43-82)101-72)103-74-65(95)69(59(89)51(41-80)99-74)105-71-56(76-46(4)84)61(91)66(52(42-81)100-71)102-73-64(94)68(58(88)50(40-79)98-73)104-70-55(75-45(3)83)60(90)57(87)49(39-78)97-70/h35,37,47-53,55-74,78-82,85,87-95H,5-34,36,38-44H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b37-35+/t47-,48+,49?,50?,51?,52?,53?,55?,56?,57+,58-,59-,60+,61+,62+,63?,64?,65?,66+,67+,68-,69-,70-,71-,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AK04 WJMOTBUJSOHPKT-OLJWIXQHSA-N MNXM24475 24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol C23H40O5 0 396.5607 InChI=1S/C23H40O5/c1-12(19(27)11-24)15-4-5-16-21-17(10-20(28)23(15,16)3)22(2)7-6-14(25)8-13(22)9-18(21)26/h12-21,24-28H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18+,19?,20-,21-,22-,23+/m0/s1 [H][C@@](C)(C(O)CO)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04060001 UHRXWDYIMNNWLV-YORLSYTHSA-N MNXM24476 2-bromo-octadecanoic acid C18H34BrO2 -1 362.366 InChI=1S/C18H35BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17H,2-16H2,1H3,(H,20,21)/p-1 CCCCCCCCCCCCCCCCC(Br)C([O-])=O lipidmaps:LMFA01090015 KRBFFJIZAKABSA-UHFFFAOYSA-M MNXM24477 3beta,4beta-Dihydroxy-5beta-cholan-24-oic Acid C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/p-1/t14-,15+,16-,17+,18+,19-,20+,22-,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])[C@@H](O)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010023 LKUNZSUKADSCME-IJJHXVMPSA-M MNXM24478 7,11-hexadecadien-1-ol C16H30O 0 238.4088 InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3/b6-5+,10-9+ CCCC\C=C\CC\C=C\CCCCCCO lipidmaps:LMFA05000023 ZWMPSFHVSWYKPO-QPHGKBKNSA-N MNXM24479 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C87H152N5O41 -1 1924.1472 InChI=1S/C87H153N5O41/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(104)48(92-58(107)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-120-83-70(115)69(114)73(55(40-97)124-83)127-84-71(116)78(74(56(41-98)125-84)128-80-60(89-45(4)101)67(112)64(109)52(37-94)121-80)131-82-62(91-47(6)103)76(66(111)54(39-96)123-82)130-85-72(117)79(75(57(42-99)126-85)129-81-61(90-46(5)102)68(113)65(110)53(38-95)122-81)133-87(86(118)119)35-50(105)59(88-44(3)100)77(132-87)63(108)51(106)36-93/h31,33,48-57,59-85,93-99,104-106,108-117H,7-30,32,34-43H2,1-6H3,(H,88,100)(H,89,101)(H,90,102)(H,91,103)(H,92,107)(H,118,119)/p-1/b33-31+/t48-,49+,50?,51+,52?,53?,54?,55?,56?,57?,59+,60?,61?,62?,63+,64-,65-,66+,67+,68+,69+,70?,71?,72?,73+,74-,75-,76+,77?,78+,79+,80-,81-,82-,83+,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DQ01 MYKFMSUGWZUYTO-AIOUXEKLSA-M MNXM24480 Galbeta1-4GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C68H124N2O28 0 1417.7088 InChI=1S/C68H124N2O28/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-48(78)70-41(42(77)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)39-89-65-57(86)55(84)61(47(38-75)94-65)96-67-59(88)63(52(81)45(36-73)91-67)98-68-58(87)62(51(80)44(35-72)92-68)97-64-49(69-40(3)76)53(82)60(46(37-74)93-64)95-66-56(85)54(83)50(79)43(34-71)90-66/h30,32,41-47,49-68,71-75,77,79-88H,4-29,31,33-39H2,1-3H3,(H,69,76)(H,70,78)/b32-30+/t41-,42+,43?,44?,45?,46?,47?,49?,50-,51-,52-,53+,54-,55+,56?,57?,58?,59?,60+,61+,62-,63-,64-,65+,66-,67-,68+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DD02 FAKIUDYIXQNMDF-AWHVQJAMSA-N MNXM24481 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C115H200N5O56 -1 2548.8189 InChI=1S/C115H201N5O56/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(137)120-61(62(134)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-157-108-91(150)89(148)99(72(54-129)166-108)171-111-92(151)101(81(140)66(48-123)161-111)172-106-77(118-59(5)132)86(145)97(70(52-127)164-106)169-112-94(153)103(84(143)73(167-112)56-158-105-76(117-58(4)131)85(144)96(69(51-126)163-105)168-110-93(152)102(82(141)67(49-124)160-110)174-109-90(149)88(147)80(139)65(47-122)159-109)173-107-78(119-60(6)133)87(146)98(71(53-128)165-107)170-113-95(154)104(83(142)68(50-125)162-113)176-115(114(155)156)45-63(135)75(116-57(3)130)100(175-115)79(138)64(136)46-121/h21-22,41,43,61-73,75-113,121-129,134-136,138-154H,7-20,23-40,42,44-56H2,1-6H3,(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,137)(H,155,156)/p-1/b22-21-,43-41+/t61-,62+,63?,64+,65?,66?,67?,68?,69?,70?,71?,72?,73?,75+,76?,77?,78?,79+,80-,81-,82-,83-,84-,85+,86+,87+,88-,89+,90?,91?,92?,93?,94?,95?,96+,97+,98+,99+,100?,101-,102-,103-,104-,105+,106-,107-,108+,109-,110-,111-,112-,113-,115-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FR08 IJGSUCRASKJNPM-LDMMPCFOSA-M MNXM24482 Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C60H111NO18 0 1134.5192 InChI=1S/C60H111NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)52(70)56(47(41-64)77-58)78-60-55(73)57(50(68)46(40-63)76-60)79-59-53(71)51(69)49(67)45(39-62)75-59/h17-18,35,37,43-47,49-60,62-65,67-73H,3-16,19-34,36,38-42H2,1-2H3,(H,61,66)/b18-17-,37-35+/t43-,44+,45?,46?,47?,49-,50-,51-,52+,53?,54?,55?,56+,57-,58+,59+,60-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CZ07 FRKCEXUCGHVIIU-FARQQIDJSA-N MNXM24483 16-hydroxy-9Z-hexadecenoic acid C16H29O3 -1 269.4002 InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3,17H,2,4-15H2,(H,18,19)/p-1/b3-1- OCCCCCC\C=C/CCCCCCCC([O-])=O lipidmaps:LMFA01050193 RPQJFAIEPUKQHK-IWQZZHSRSA-M MNXM24484 GalNAcbeta1-3Galalpha1-3(GalNAcbeta1-4Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C92H166N4O38 0 1936.3064 InChI=1S/C92H166N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(107)96-55(56(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-121-89-77(117)75(115)83(61(48-101)127-89)132-92-80(120)85(134-91-79(119)84(70(110)59(46-99)125-91)133-88-66(94-53(4)104)73(113)69(109)58(45-98)124-88)71(111)63(129-92)51-122-86-67(95-54(5)105)74(114)81(60(47-100)126-86)131-90-78(118)76(116)82(62(49-102)128-90)130-87-65(93-52(3)103)72(112)68(108)57(44-97)123-87/h40,42,55-63,65-92,97-102,106,108-120H,6-39,41,43-51H2,1-5H3,(H,93,103)(H,94,104)(H,95,105)(H,96,107)/b42-40+/t55-,56+,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68-,69-,70-,71-,72+,73+,74+,75+,76+,77?,78?,79?,80?,81+,82-,83+,84-,85-,86+,87-,88-,89+,90-,91+,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AJ06 MAKZKUBUSLOEAH-AUIFHGKXSA-N MNXM24485 GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C80H145N3O32 0 1661.0082 InChI=1S/C80H145N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-56(92)83-49(50(91)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)45-104-77-67(101)65(99)70(54(43-87)110-77)111-79-68(102)74(62(96)52(41-85)107-79)115-76-58(82-48(5)90)72(71(55(44-88)109-76)112-78-66(100)64(98)59(93)46(3)105-78)113-80-69(103)73(61(95)53(42-86)108-80)114-75-57(81-47(4)89)63(97)60(94)51(40-84)106-75/h36,38,46,49-55,57-80,84-88,91,93-103H,6-35,37,39-45H2,1-5H3,(H,81,89)(H,82,90)(H,83,92)/b38-36+/t46?,49-,50+,51?,52?,53?,54?,55?,57?,58?,59+,60+,61-,62-,63+,64?,65+,66-,67?,68?,69?,70+,71+,72+,73-,74-,75-,76-,77+,78+,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AR04 RDCBFOBSEKFSAG-PYHFIBTJSA-N MNXM24486 Galbeta1-3GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C80H143N3O37 0 1738.9893 InChI=1S/C80H143N3O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(92)44(83-52(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-107-76-65(104)62(101)68(50(38-88)114-76)115-79-66(105)72(58(97)48(36-86)111-79)120-75-54(82-43(5)91)71(118-77-63(102)60(99)55(94)41(3)108-77)69(51(39-89)113-75)116-80-67(106)73(59(98)49(37-87)112-80)119-74-53(81-42(4)90)70(57(96)47(35-85)109-74)117-78-64(103)61(100)56(95)46(34-84)110-78/h30,32,41,44-51,53-80,84-89,92,94-106H,6-29,31,33-40H2,1-5H3,(H,81,90)(H,82,91)(H,83,93)/b32-30+/t41?,44-,45+,46?,47?,48?,49?,50?,51?,53?,54?,55+,56-,57+,58-,59-,60?,61-,62+,63-,64?,65?,66?,67?,68+,69+,70+,71+,72-,73-,74-,75-,76+,77+,78-,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CK01 LIIYMROTRWJOKA-SXTPMTAESA-N MNXM24487 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C71H126N3O31 -1 1517.7622 InChI=1S/C71H127N3O31/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(82)42(74-50(85)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-96-67-58(91)57(90)62(49(38-79)100-67)102-68-59(92)64(54(87)46(35-76)97-68)103-66-52(73-41(4)81)56(89)61(48(37-78)99-66)101-69-60(93)65(55(88)47(36-77)98-69)105-71(70(94)95)33-44(83)51(72-40(3)80)63(104-71)53(86)45(84)34-75/h29,31,42-49,51-69,75-79,82-84,86-93H,5-28,30,32-39H2,1-4H3,(H,72,80)(H,73,81)(H,74,85)(H,94,95)/p-1/b31-29+/t42-,43+,44?,45+,46?,47?,48?,49?,51+,52?,53+,54-,55-,56+,57+,58?,59?,60?,61+,62+,63?,64-,65-,66-,67+,68-,69-,71-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EF01 NHTPYTPPTCMGNK-KSRQCOMOSA-M MNXM24488 Pelargonidin 3-(4'''-feruloylrutinoside)-5-glucoside C43H48O22 0 916.828 InChI=1S/C43H48O22/c1-17-39(65-30(48)10-4-18-3-9-23(47)26(11-18)57-2)35(53)38(56)41(59-17)58-16-29-32(50)34(52)37(55)43(64-29)62-27-14-22-24(60-40(27)19-5-7-20(45)8-6-19)12-21(46)13-25(22)61-42-36(54)33(51)31(49)28(15-44)63-42/h3-14,17,28-29,31-39,41-44,49-56H,15-16H2,1-2H3,(H2-,45,46,47,48)/t17?,28?,29?,31-,32-,33+,34+,35?,36?,37?,38+,39+,41-,42-,43-/m1/s1 COc1cc(\C=C\C(=O)O[C@H]2C(C)O[C@@H](OCC3O[C@@H](Oc4cc5c(O[C@@H]6OC(CO)[C@@H](O)[C@H](O)C6O)cc([O-])cc5[o+]c4-c4ccc(O)cc4)C(O)[C@@H](O)[C@@H]3O)[C@@H](O)C2O)ccc1O lipidmaps:LMPK12010088 DLPFHSHPTWWBRJ-OTSQJVSHSA-N MNXM24489 GalNAcbeta1-3Galalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C76H137N3O33 0 1620.9013 InChI=1S/C76H137N3O33/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(89)79-44(45(88)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-101-73-62(97)61(96)67(51(40-85)107-73)109-75-63(98)68(56(91)47(36-81)104-75)111-72-54(78-43(4)87)60(95)66(50(39-84)106-72)108-74-65(100)70(58(93)49(38-83)103-74)112-76-64(99)69(57(92)48(37-82)105-76)110-71-53(77-42(3)86)59(94)55(90)46(35-80)102-71/h31,33,44-51,53-76,80-85,88,90-100H,5-30,32,34-41H2,1-4H3,(H,77,86)(H,78,87)(H,79,89)/b33-31+/t44-,45+,46?,47?,48?,49?,50?,51?,53?,54?,55-,56-,57-,58-,59+,60+,61+,62?,63?,64?,65?,66+,67+,68-,69-,70-,71-,72-,73+,74-,75-,76+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EL02 DCDHNUHKMBLLRU-LMLDMBFYSA-N MNXM24490 10Z,12E-tetradecadienoic acid C14H23O2 -1 223.3318 InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-5H,6-13H2,1H3,(H,15,16)/p-1/b3-2+,5-4- C\C=C\C=C/CCCCCCCCC([O-])=O lipidmaps:LMFA01030251 LVRDWSMHAOIPMQ-IAROGAJJSA-M MNXM24491 Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C96H170N4O43 0 2068.378 InChI=1S/C96H170N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(112)100-54(55(111)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-128-92-80(125)77(122)86(62(48-107)136-92)141-95-81(126)87(70(115)58(44-103)132-95)142-90-67(99-53(5)110)74(119)85(61(47-106)135-90)140-96-82(127)88(143-91-66(98-52(4)109)73(118)84(60(46-105)134-91)139-94-79(124)76(121)69(114)57(43-102)131-94)71(116)63(137-96)50-129-89-65(97-51(3)108)72(117)83(59(45-104)133-89)138-93-78(123)75(120)68(113)56(42-101)130-93/h20-21,38,40,54-63,65-96,101-107,111,113-127H,6-19,22-37,39,41-50H2,1-5H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/b21-20-,40-38+/t54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68-,69-,70-,71-,72+,73+,74+,75-,76-,77+,78?,79?,80?,81?,82?,83+,84+,85+,86+,87-,88-,89+,90-,91-,92+,93-,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AP07 WMLJQMUZGMAXGW-RNNHDRGPSA-N MNXM24492 Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C102H180N4O47 0 2214.5192 InChI=1S/C102H180N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(118)106-56(57(117)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-136-97-84(133)81(130)90(64(49-113)145-97)149-100-85(134)91(73(122)60(45-109)140-100)151-95-69(105-55(6)116)77(126)88(63(48-112)144-95)148-101-86(135)92(152-96-68(104-54(5)115)76(125)87(62(47-111)143-96)147-99-83(132)79(128)71(120)58(43-107)139-99)74(123)65(146-101)51-137-94-67(103-53(4)114)75(124)89(61(46-110)142-94)150-102-93(80(129)72(121)59(44-108)141-102)153-98-82(131)78(127)70(119)52(3)138-98/h21-22,39,41,52,56-65,67-102,107-113,117,119-135H,7-20,23-38,40,42-51H2,1-6H3,(H,103,114)(H,104,115)(H,105,116)(H,106,118)/b22-21-,41-39+/t52?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70+,71-,72-,73-,74-,75+,76+,77+,78?,79-,80-,81+,82-,83?,84?,85?,86?,87+,88+,89+,90+,91-,92-,93?,94+,95-,96-,97+,98+,99-,100-,101-,102-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CL07 CDHPLLBHABKDFC-IGDPWTAUSA-N MNXM24493 Pelargonidin 3-(6''-p-coumaryl-2'''-sinapylsambubioside)-5-glucoside C52H54O25 0 1078.9702 InChI=1S/C52H54O25/c1-67-33-15-24(16-34(68-2)41(33)61)6-14-39(59)76-48-40(60)30(57)21-70-51(48)77-49-45(65)43(63)37(22-69-38(58)13-5-23-3-9-26(54)10-4-23)75-52(49)73-35-19-29-31(71-47(35)25-7-11-27(55)12-8-25)17-28(56)18-32(29)72-50-46(66)44(64)42(62)36(20-53)74-50/h3-19,30,36-37,40,42-46,48-53,57,60,62-66H,20-22H2,1-2H3,(H3-,54,55,56,58,59,61)/t30-,36?,37?,40+,42-,43-,44+,45?,46?,48?,49-,50-,51+,52-/m1/s1 COc1cc(\C=C\C(=O)OC2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]2C(O)[C@H](O)C(COC(=O)\C=C\c3ccc(O)cc3)O[C@H]2Oc2cc3c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc([O-])cc3[o+]c2-c2ccc(O)cc2)cc(OC)c1O lipidmaps:LMPK12010057 ZKQFCYOZUXCXSM-NWPIODMBSA-N MNXM24494 GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C96H170N4O42 0 2052.3786 InChI=1S/C96H170N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(112)100-55(56(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-127-92-78(123)76(121)83(62(48-106)135-92)137-95-79(124)86(70(115)58(44-102)131-95)141-90-66(98-53(5)109)74(119)82(61(47-105)133-90)136-94-80(125)88(72(117)59(45-103)130-94)142-91-67(99-54(6)110)85(139-93-77(122)75(120)68(113)51(3)128-93)84(63(49-107)134-91)138-96-81(126)87(71(116)60(46-104)132-96)140-89-65(97-52(4)108)73(118)69(114)57(43-101)129-89/h21-22,39,41,51,55-63,65-96,101-107,111,113-126H,7-20,23-38,40,42-50H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/b22-21-,41-39+/t51?,55-,56+,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68+,69+,70-,71-,72-,73+,74+,75?,76+,77-,78?,79?,80?,81?,82+,83+,84+,85+,86-,87-,88-,89-,90-,91-,92+,93+,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BH07 JCGVNKZKXLAATL-BEKGUXONSA-N MNXM24495 porifersta-7,25(27)-dienol C29H48O 0 412.6908 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,20-23,25-27,30H,2,7-10,12-18H2,1,3-6H3/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1 [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](CC)C(C)=C metacyc:CPD-14902 CMQUSRGUOMCHOZ-XCFYOIDPSA-N MNXM24496 Fucalpha1-2Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C64H119NO21 0 1238.6238 InChI=1S/C64H119NO21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(71)65-44(45(69)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-79-61-56(77)55(76)58(49(41-68)83-61)84-63-57(78)59(53(74)48(40-67)81-63)85-64-60(54(75)52(73)47(39-66)82-64)86-62-51(72)46(70)38-43(3)80-62/h34,36,43-49,51-64,66-70,72-78H,4-33,35,37-42H2,1-3H3,(H,65,71)/b36-34+/t43?,44-,45+,46?,47?,48?,49?,51-,52-,53-,54-,55+,56?,57?,58+,59-,60?,61+,62-,63-,64+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O[C@@H]3OC(C)CC(O)[C@@H]3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AA04 WNMMCEKUQTVHJM-UFZYRMFPSA-N MNXM24498 3,7,2',3',4'-Pentahydroxyflavone 3-neohesperidoside C27H29O16 -1 609.5101 InChI=1S/C27H30O16/c1-8-15(31)20(36)22(38)26(39-8)43-25-21(37)19(35)14(7-28)41-27(25)42-24-17(33)10-3-2-9(29)6-13(10)40-23(24)11-4-5-12(30)18(34)16(11)32/h2-6,8,14-15,19-22,25-32,34-38H,7H2,1H3/p-1/t8?,14?,15-,19+,20?,21?,22-,25?,26-,27-/m0/s1 CC1O[C@@H](OC2C(O)[C@H](O)C(CO)O[C@H]2Oc2c(oc3cc([O-])ccc3c2=O)-c2ccc(O)c(O)c2O)[C@@H](O)C(O)[C@H]1O lipidmaps:LMPK12111583 FOZFXUKZHLUJOJ-MVEJZCBMSA-M MNXM24499 GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C91H156N5O42 -3 1992.2223 InChI=1S/C91H159N5O42/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-64(112)96-53(54(107)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)48-127-84-75(119)74(118)77(62(46-101)129-84)131-85-76(120)82(78(63(47-102)130-85)132-83-68(95-52(6)106)73(117)70(114)59(43-98)128-83)138-91(88(125)126)41-57(110)67(94-51(5)105)81(137-91)72(116)61(45-100)134-90(87(123)124)40-56(109)66(93-50(4)104)80(136-90)71(115)60(44-99)133-89(86(121)122)39-55(108)65(92-49(3)103)79(135-89)69(113)58(111)42-97/h35,37,53-63,65-85,97-102,107-111,113-120H,7-34,36,38-48H2,1-6H3,(H,92,103)(H,93,104)(H,94,105)(H,95,106)(H,96,112)(H,121,122)(H,123,124)(H,125,126)/p-3/b37-35+/t53-,54+,55?,56?,57?,58+,59?,60+,61+,62?,63?,65+,66+,67+,68?,69+,70-,71+,72+,73+,74+,75?,76?,77+,78-,79?,80?,81?,82+,83-,84+,85-,89+,90+,91-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AO03 ORMVBIHWUZMVAK-MUAHHUCCSA-K MNXM24500 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C88H159N3O37 0 1851.202 InChI=1S/C88H159N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)70(109)76(58(46-96)122-84)123-87-74(113)80(66(105)56(44-94)119-87)127-82-61(89-50(4)98)78(65(104)55(43-93)117-82)125-88-75(114)81(67(106)57(45-95)120-88)128-83-62(90-51(5)99)79(126-86-72(111)69(108)64(103)54(42-92)118-86)77(59(47-97)121-83)124-85-71(110)68(107)63(102)49(3)116-85/h38,40,49,52-59,61-88,92-97,100,102-114H,6-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b40-38+/t49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65+,66-,67-,68?,69-,70+,71-,72?,73?,74?,75?,76+,77+,78+,79+,80-,81-,82-,83-,84+,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AM05 MJFJXAACFOWENB-NCGJKBDGSA-N MNXM24501 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C76H136N4O33 0 1633.9 InChI=1S/C76H136N4O33/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(89)44(80-52(90)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-102-74-64(99)63(98)67(50(38-85)108-74)110-76-66(101)70(60(95)51(109-76)40-103-71-53(77-41(3)86)61(96)56(91)46(34-81)104-71)113-75-65(100)69(59(94)49(37-84)107-75)112-73-55(79-43(5)88)68(58(93)48(36-83)106-73)111-72-54(78-42(4)87)62(97)57(92)47(35-82)105-72/h30,32,44-51,53-76,81-85,89,91-101H,6-29,31,33-40H2,1-5H3,(H,77,86)(H,78,87)(H,79,88)(H,80,90)/b32-30+/t44-,45+,46?,47?,48?,49?,50?,51?,53?,54?,55?,56+,57-,58-,59-,60-,61+,62+,63+,64?,65?,66?,67+,68+,69-,70-,71+,72+,73-,74+,75+,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AL01 BZLFLNUAVZXXSQ-RANLUNGDSA-N MNXM24502 trans-Hex-2-enoyl-[acp] C6H9OSR 0 CCC\C=C\C(=O)S[*] chebi:10727 MNXM24503 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505ED00 MNXM24504 1-(9,14-dimethyl-pentadecanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol C40H72O4 0 616.9973 InChI=1S/C40H72O4/c1-30(2)17-14-15-19-31(3)18-11-7-6-9-13-21-38(42)44-29-33(28-41)43-26-16-10-5-4-8-12-20-32-22-23-36-37(27-32)40-35-25-24-34(35)39(36)40/h30-37,39-41H,4-29H2,1-3H3/t31?,32?,33-,34?,35?,36?,37?,39?,40?/m0/s1 [H][C@](CO)(COC(=O)CCCCCCCC(C)CCCCC(C)C)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGL02070006 HGKBESRAONFYCA-RDBNTFCKSA-N MNXM24505 7,8,3'-Trihydroxy-4'-methoxyisoflavone C16H11O6 -1 299.2555 InChI=1S/C16H12O6/c1-21-13-5-2-8(6-12(13)18)10-7-22-16-9(14(10)19)3-4-11(17)15(16)20/h2-7,17-18,20H,1H3/p-1 COc1ccc(cc1O)-c1coc2c(O)c([O-])ccc2c1=O lipidmaps:LMPK12050145 YANXJXVKFOHHOB-UHFFFAOYSA-M MNXM24506 3,5-Dimethylhexanal C8H16O 0 128.212 InChI=1S/C8H16O/c1-7(2)6-8(3)4-5-9/h5,7-8H,4,6H2,1-3H3 [H]C(=O)CC(C)CC(C)C lipidmaps:LMFA06000124 VWLITJGXNSANSN-UHFFFAOYSA-N MNXM24507 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601EH00 MNXM24508 3beta-hydroxy-7-oxo-5beta-cholan-24-oate C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,22+,23+,24-/m1/s1 [H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O chebi:78603 DXOCDBGWDZAYRQ-QCXZXCEPSA-M MNXM24509 3alpha,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C lipidmaps:LMST04010093 BHQCQFFYRZLCQQ-OFYMMLAUSA-M MNXM24510 6-methoxy-2-(3-methoxyphenyl)-1-benzopyran-4-one C17H14O4 0 282.2907 InChI=1S/C17H14O4/c1-19-12-5-3-4-11(8-12)17-10-15(18)14-9-13(20-2)6-7-16(14)21-17/h3-10H,1-2H3 COc1cccc(c1)-c1cc(=O)c2cc(OC)ccc2o1 chebi:107657 LLLIKVGWTVPYAL-UHFFFAOYSA-N MNXM24511 2',6'-Dimethoxy-3',4'-methylenedioxydihydrochalcone C18H18O5 0 314.3325 InChI=1S/C18H18O5/c1-20-14-10-15-17(23-11-22-15)18(21-2)16(14)13(19)9-8-12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3 COc1cc2OCOc2c(OC)c1C(=O)CCc1ccccc1 lipidmaps:LMPK12120556 LTJLFELZIFNMPJ-UHFFFAOYSA-N MNXM24512 3beta,6beta-Dihydroxy-5alpha-cholan-24-oic Acid C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20-,21-,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010031 DGABKXLVXPYZII-VDMUPYQOSA-M MNXM24513 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C106H187N5O52 0 2363.6213 InChI=1S/C106H187N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-66(125)111-55(56(124)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)48-144-101-86(141)83(138)89(64(47-119)154-101)156-104-87(142)93(77(132)62(45-117)152-104)160-99-69(109-53(6)122)91(75(130)60(43-115)149-99)158-105-88(143)94(79(134)65(155-105)49-145-97-68(108-52(5)121)90(74(129)59(42-114)147-97)157-103-85(140)82(137)73(128)58(41-113)151-103)161-100-70(110-54(7)123)92(76(131)61(44-116)150-100)159-106-96(163-102-84(139)81(136)71(126)50(3)146-102)95(78(133)63(46-118)153-106)162-98-67(107-51(4)120)80(135)72(127)57(40-112)148-98/h36,38,50,55-65,67-106,112-119,124,126-143H,8-35,37,39-49H2,1-7H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,125)/b38-36+/t50?,55-,56+,57?,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70?,71+,72-,73-,74+,75+,76+,77-,78-,79-,80+,81?,82-,83+,84-,85?,86?,87?,88?,89+,90+,91+,92+,93-,94-,95-,96?,97+,98+,99-,100-,101+,102+,103-,104-,105-,106-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BG03 DNQIGZRKAWKQBA-XLIROJJWSA-N MNXM24514 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C84H153N3O32 0 1717.1145 InChI=1S/C84H153N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(96)87-53(54(95)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-108-81-72(106)70(104)75(59(48-92)114-81)115-83-73(107)76(65(99)56(45-89)111-83)117-80-62(86-52(5)94)68(102)74(58(47-91)113-80)116-84-78(119-82-71(105)69(103)63(97)50(3)109-82)77(66(100)57(46-90)112-84)118-79-61(85-51(4)93)67(101)64(98)55(44-88)110-79/h40,42,50,53-59,61-84,88-92,95,97-107H,6-39,41,43-49H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b42-40+/t50?,53-,54+,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67+,68+,69?,70+,71-,72?,73?,74+,75+,76-,77-,78?,79+,80-,81+,82+,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CU06 MSSFWSNQXXOVBT-WPNMTXCUSA-N MNXM24515 12,14-octadecadiynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,8-17H2,1H3,(H,19,20)/p-1 CCCC#CC#CCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030547 WSAFAXYKIFSAKZ-UHFFFAOYSA-M MNXM24516 Fucalpha1-3GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C88H159N3O36 0 1835.2026 InChI=1S/C88H159N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(100)91-53(54(99)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)48-114-84-73(111)70(108)76(58(46-95)121-84)122-87-74(112)80(66(104)56(44-93)118-87)127-83-62(90-52(6)98)79(77(59(47-96)120-83)123-85-71(109)68(106)63(101)49(3)115-85)125-88-75(113)81(67(105)57(45-94)119-88)126-82-61(89-51(5)97)78(65(103)55(43-92)117-82)124-86-72(110)69(107)64(102)50(4)116-86/h39,41,49-50,53-59,61-88,92-96,99,101-113H,7-38,40,42-48H2,1-6H3,(H,89,97)(H,90,98)(H,91,100)/b41-39+/t49?,50?,53-,54+,55?,56?,57?,58?,59?,61?,62?,63+,64+,65+,66-,67-,68?,69?,70+,71-,72-,73?,74?,75?,76+,77+,78+,79+,80-,81-,82-,83-,84+,85+,86+,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AS05 FYXLVHAEJRFRNB-JLKDKRMBSA-N MNXM24518 NeuAcalpha2-8NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C84H146N4O40 -2 1852.0619 InChI=1S/C84H148N4O40/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-57(102)87-47(48(98)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)44-117-78-68(110)67(109)72(56(42-94)121-78)123-79-69(111)75(63(105)52(38-90)118-79)124-77-61(86-46(4)97)66(108)71(55(41-93)120-77)122-80-70(112)76(64(106)53(39-91)119-80)128-84(82(115)116)36-50(100)60(88-58(103)43-95)74(127-84)65(107)54(40-92)125-83(81(113)114)35-49(99)59(85-45(3)96)73(126-83)62(104)51(101)37-89/h31,33,47-56,59-80,89-95,98-101,104-112H,5-30,32,34-44H2,1-4H3,(H,85,96)(H,86,97)(H,87,102)(H,88,103)(H,113,114)(H,115,116)/p-2/b33-31+/t47-,48+,49?,50?,51+,52?,53?,54+,55?,56?,59+,60+,61?,62+,63-,64-,65+,66+,67+,68?,69?,70?,71+,72+,73?,74?,75-,76-,77-,78+,79-,80-,83+,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FH02 XWNWBNWFPXGVHH-SEGMLPFCSA-L MNXM24519 7-octenoic acid C8H13O2 -1 141.1882 InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h2H,1,3-7H2,(H,9,10)/p-1 [O-]C(=O)CCCCCC=C lipidmaps:LMFA01030576 OZYYQTRHHXLTKX-UHFFFAOYSA-M MNXM24520 9-OAc-NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C92H160N4O40 -2 1962.2587 InChI=1S/C92H162N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(111)96-56(57(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-125-86-75(117)74(116)78(64(48-100)128-86)130-88-77(119)84(136-92(90(122)123)44-59(108)67(93-52(3)102)81(133-92)70(112)60(109)45-97)79(65(49-101)129-88)131-85-69(95-54(5)104)80(72(114)62(46-98)126-85)132-87-76(118)83(73(115)63(47-99)127-87)135-91(89(120)121)43-58(107)68(94-53(4)103)82(134-91)71(113)61(110)51-124-55(6)105/h39,41,56-65,67-88,97-101,106-110,112-119H,7-38,40,42-51H2,1-6H3,(H,93,102)(H,94,103)(H,95,104)(H,96,111)(H,120,121)(H,122,123)/p-2/b41-39+/t56-,57+,58?,59?,60+,61+,62?,63?,64?,65?,67+,68+,69?,70+,71+,72-,73-,74+,75?,76?,77?,78+,79-,80+,81?,82?,83-,84+,85-,86+,87-,88-,91-,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)COC(C)=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CK05 HUEZAENPDCIYST-PLGKBQGJSA-L MNXM24521 Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C104H186N4O48 0 2260.5876 InChI=1S/C104H186N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(121)108-57(58(120)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-139-99-85(135)82(132)92(66(51-116)148-99)153-103-86(136)93(74(124)61(46-111)144-103)154-97-71(107-56(5)119)79(129)91(65(50-115)147-97)152-104-88(138)95(155-98-70(106-55(4)118)78(128)90(64(49-114)146-98)150-100-83(133)80(130)72(122)59(44-109)141-100)76(126)67(149-104)53-140-96-69(105-54(3)117)77(127)89(63(48-113)145-96)151-102-87(137)94(75(125)62(47-112)143-102)156-101-84(134)81(131)73(123)60(45-110)142-101/h40,42,57-67,69-104,109-116,120,122-138H,6-39,41,43-53H2,1-5H3,(H,105,117)(H,106,118)(H,107,119)(H,108,121)/b42-40+/t57-,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72-,73-,74-,75-,76-,77+,78+,79+,80-,81-,82+,83?,84?,85?,86?,87?,88?,89+,90+,91+,92+,93-,94-,95-,96+,97-,98-,99+,100-,101-,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BO06 KEMANFDTAXFIEF-MXSKMZINSA-N MNXM24522 24-methylene-25-methyl-cholest-7-en-3beta-ol C29H48O 0 412.6908 InChI=1S/C29H48O/c1-19(8-9-20(2)27(3,4)5)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,6)26(23)15-17-29(24,25)7/h11,19,21-22,24-26,30H,2,8-10,12-18H2,1,3-7H3/t19-,21+,22+,24-,25+,26+,28+,29-/m1/s1 [H][C@@](C)(CCC(=C)C(C)(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01030112 VGQRBDKDCDCWNB-ULBIVEPRSA-N MNXM24523 Cyanidin 3-O-[(6-O-malonyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside]-7-O-beta-D-glucopyranoside C35H39O23 -1 827.6709 InChI=1S/C35H40O23/c36-8-20-25(45)27(47)30(50)34(56-20)53-12-4-15(38)13-6-19(31(54-18(13)5-12)11-1-2-14(37)16(39)3-11)55-35-32(58-33-29(49)24(44)17(40)9-52-33)28(48)26(46)21(57-35)10-51-23(43)7-22(41)42/h1-6,17,20-21,24-30,32-36,40,44-50H,7-10H2,(H3-,37,38,39,41,42)/p-1/t17-,20?,21?,24?,25-,26-,27+,28+,29?,30?,32?,33+,34-,35-/m1/s1 OCC1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4OC(COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)C4O[C@@H]4OC[C@@H](O)C(O)C4O)c([o+]c3c2)-c2ccc(O)c(O)c2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010212 LIHFAKVUZYFNPM-NSNKDYDESA-M MNXM24524 9Z,12E,15E-octadecatrienoic acid C18H29O2 -1 277.4222 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3+,7-6+,10-9- CC\C=C\C\C=C\C\C=C/CCCCCCCC([O-])=O lipidmaps:LMFA01030351 DTOSIQBPPRVQHS-KYNNUBNZSA-M MNXM24525 5,7,2',6'-Tetrahydroxyflavanone C15H12O6 0 288.2522 InChI=1S/C15H12O6/c16-7-4-10(19)15-11(20)6-13(21-12(15)5-7)14-8(17)2-1-3-9(14)18/h1-5,13,16-19H,6H2 Oc1cc(O)c2C(=O)CC(Oc2c1)c1c(O)cccc1O lipidmaps:LMPK12140121 TWELZOKMSAJRKP-UHFFFAOYSA-N MNXM24526 2-undecynoic acid C11H17O2 -1 181.252 InChI=1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-8H2,1H3,(H,12,13)/p-1 CCCCCCCCC#CC([O-])=O lipidmaps:LMFA01030610 FSHGKCLIZVPYIQ-UHFFFAOYSA-M MNXM24527 Galalpha1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C68H127NO23 0 1326.7289 InChI=1S/C68H127NO23/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-52(75)69-46(47(74)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)45-85-65-59(82)57(80)62(51(44-73)89-65)90-67-60(83)64(55(78)49(42-71)87-67)92-68-61(84)63(54(77)50(43-72)88-68)91-66-58(81)56(79)53(76)48(41-70)86-66/h37,39,46-51,53-68,70-74,76-84H,3-36,38,40-45H2,1-2H3,(H,69,75)/b39-37+/t46-,47+,48?,49?,50?,51?,53-,54-,55-,56-,57+,58?,59?,60?,61?,62+,63-,64-,65+,66+,67-,68+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DM06 MWKTUQMDEAQTFZ-ICBFGFNVSA-N MNXM24528 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C90H163N3O36 0 1863.2557 InChI=1S/C90H163N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-62(102)93-55(56(101)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)50-116-86-76(114)73(111)78(60(48-97)123-86)124-89-77(115)81(68(106)58(46-95)120-89)127-85-64(92-54(6)100)80(79(61(49-98)122-85)125-87-74(112)71(109)65(103)51(3)117-87)126-90-83(129-88-75(113)72(110)66(104)52(4)118-88)82(69(107)59(47-96)121-90)128-84-63(91-53(5)99)70(108)67(105)57(45-94)119-84/h41,43,51-52,55-61,63-90,94-98,101,103-115H,7-40,42,44-50H2,1-6H3,(H,91,99)(H,92,100)(H,93,102)/b43-41+/t51?,52?,55-,56+,57?,58?,59?,60?,61?,63?,64?,65+,66+,67-,68-,69-,70+,71?,72?,73+,74-,75-,76?,77?,78+,79+,80+,81-,82-,83?,84+,85-,86+,87+,88+,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AH06 KOZRHFHKHYHZSW-WTUOLAIWSA-N MNXM24529 Galbeta1-4GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C84H153N3O33 0 1733.1139 InChI=1S/C84H153N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(97)87-52(53(96)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-109-81-71(106)68(103)76(58(47-92)114-81)118-83-72(107)69(104)75(59(48-93)115-83)116-80-62(86-51(4)95)77(64(99)55(44-89)110-80)119-84-73(108)78(65(100)56(45-90)112-84)120-79-61(85-50(3)94)66(101)74(57(46-91)113-79)117-82-70(105)67(102)63(98)54(43-88)111-82/h39,41,52-59,61-84,88-93,96,98-108H,5-38,40,42-49H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/b41-39+/t52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63-,64-,65-,66+,67-,68+,69+,70?,71?,72?,73?,74-,75-,76+,77+,78-,79-,80-,81+,82-,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AD06 OKEFDEFJNJERCK-SPGDYXSWSA-N MNXM24530 2E,6Z-decadienoic acid C10H15O2 -1 167.2254 InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h4-5,8-9H,2-3,6-7H2,1H3,(H,11,12)/p-1/b5-4-,9-8+ CCC\C=C/CC\C=C\C([O-])=O lipidmaps:LMFA01030106 GTVXSZWUQLCDFX-FTGFODROSA-M MNXM24531 3,5,7,2',6'-Pentahydroxyflavone 2'-glucoside C21H19O12 -1 463.3689 InChI=1S/C21H20O12/c22-6-12-15(26)17(28)19(30)21(33-12)32-10-3-1-2-8(24)14(10)20-18(29)16(27)13-9(25)4-7(23)5-11(13)31-20/h1-5,12,15,17,19,21-26,28-30H,6H2/p-1/t12?,15-,17+,19?,21-/m1/s1 OCC1O[C@@H](Oc2cccc(O)c2-c2oc3cc([O-])cc(O)c3c(=O)c2O)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12111621 WLCYEFFWFTVKQR-MTKBRLARSA-M MNXM24532 Fucalpha1-2GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C86H150N4O38 -2 1848.1163 InChI=1S/C86H152N4O38/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-60(103)89-51(52(99)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-118-81-72(112)70(110)74(58(44-94)121-81)123-82-73(113)78(75(59(45-95)122-82)124-80-63(68(108)66(106)56(42-92)120-80)90(50(6)98)79-71(111)69(109)64(104)47(3)119-79)128-86(84(116)117)40-54(101)62(88-49(5)97)77(127-86)67(107)57(43-93)125-85(83(114)115)39-53(100)61(87-48(4)96)76(126-85)65(105)55(102)41-91/h35,37,47,51-59,61-82,91-95,99-102,104-113H,7-34,36,38-46H2,1-6H3,(H,87,96)(H,88,97)(H,89,103)(H,114,115)(H,116,117)/p-2/b37-35+/t47?,51-,52+,53?,54?,55+,56?,57+,58?,59?,61+,62+,63?,64+,65+,66-,67+,68+,69?,70+,71-,72?,73?,74+,75-,76?,77?,78+,79-,80-,81+,82-,85+,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3N([C@H]3OC(C)[C@@H](O)C(O)[C@@H]3O)C(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CG03 XXGWBCIVUDQORC-HTEFLNHASA-L MNXM24533 KDNalpha2-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C73H131N2O31 -1 1532.8166 InChI=1S/C73H132N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-52(85)75-44(45(82)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)42-97-69-60(92)58(90)64(50(40-79)100-69)103-70-61(93)59(91)63(51(41-80)101-70)102-68-53(74-43(3)81)65(56(88)48(38-77)98-68)104-71-62(94)67(57(89)49(39-78)99-71)106-73(72(95)96)36-46(83)54(86)66(105-73)55(87)47(84)37-76/h32,34,44-51,53-71,76-80,82-84,86-94H,4-31,33,35-42H2,1-3H3,(H,74,81)(H,75,85)(H,95,96)/p-1/b34-32+/t44-,45+,46?,47+,48?,49?,50?,51?,53?,54+,55+,56-,57-,58+,59+,60?,61?,62?,63-,64+,65+,66?,67-,68-,69+,70-,71-,73-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DD03 CXSNTERKKPQFGV-NQJZATTJSA-M MNXM24534 (2S)-5,4'-Dihydroxy-7,3'-dimethoxyflavanone 4'-apiosyl-(1->2)-glucoside C28H34O15 0 610.5606 InChI=1S/C28H34O15/c1-37-13-6-14(31)21-15(32)8-17(40-19(21)7-13)12-3-4-16(18(5-12)38-2)41-26-24(23(34)22(33)20(9-29)42-26)43-27-25(35)28(36,10-30)11-39-27/h3-7,17,20,22-27,29-31,33-36H,8-11H2,1-2H3/t17-,20?,22+,23-,24?,25+,26+,27-,28?/m0/s1 COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O[C@@H]2OCC(O)(CO)[C@@H]2O)c(OC)c1 lipidmaps:LMPK12140582 ZCPYLKAFDGTUCY-ORHMLNHKSA-N MNXM24535 3alpha-Hydroxy-12-oxo-5beta-chol-6-en-24-oic Acid C24H35O4 -1 387.5328 InChI=1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,14-20,25H,4,7-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C=C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010387 MYDNFMZKMBDQPF-VPUMZWJWSA-M MNXM24536 17Z-octadecenoic acid C20H37O2 -1 309.5071 InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4H,2,5-19H2,1H3,(H,21,22)/p-1/b4-3- CC\C=C/CCCCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030082 ZOKDQRULUYMUFA-ARJAWSKDSA-M MNXM24537 9,10-dihydroxy-Octadecanedioic acid C18H32O6 -2 344.4442 InChI=1S/C18H34O6/c19-15(11-7-3-1-5-9-13-17(21)22)16(20)12-8-4-2-6-10-14-18(23)24/h15-16,19-20H,1-14H2,(H,21,22)(H,23,24)/p-2 OC(CCCCCCCC([O-])=O)C(O)CCCCCCCC([O-])=O lipidmaps:LMFA01170030 NQBSWIGTUPEPIH-UHFFFAOYSA-L MNXM24538 3alpha,9alpha,11beta-Trihydroxy-5beta-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-14(4-9-21(27)28)17-7-8-18-19-6-5-15-12-16(25)10-11-23(15,3)24(19,29)20(26)13-22(17,18)2/h14-20,25-26,29H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17-,18+,19+,20+,22-,23+,24+/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3(O)[C@@H](O)C[C@]12C lipidmaps:LMST04010104 IGSFPMNAJAGINF-BOYKILLESA-M MNXM24539 Lanosta-7,9(11)-dien-3eta-ol C30H50O 0 426.7174 InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h12,15,20-22,25-26,31H,9-11,13-14,16-19H2,1-8H3/t21?,22-,25?,26+,28-,29-,30+/m1/s1 CC(C)CCCC(C)[C@H]1CC[C@@]2(C)C3=CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C lipidmaps:LMST01010141 ZCBDFGFNCFLBOL-XSPJTHKMSA-N MNXM24540 1-(6-[3]-ladderane-hexanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine C46H80NO6P 0 774.1043 InChI=1S/C46H80NO6P/c1-47(2,3)24-27-52-54(48,49)53-31-34(30-50-25-12-9-7-11-15-33-17-19-40-42(29-33)46-38-23-21-36(38)44(40)46)51-26-13-8-5-4-6-10-14-32-16-18-39-41(28-32)45-37-22-20-35(37)43(39)45/h32-46H,4-31H2,1-3H3/t32?,33?,34-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?/m1/s1 [H][C@@](COCCCCCCC1([H])CCC2([H])C([H])(C1)C1([H])C3([H])CCC3([H])C21[H])(COP([O-])(=O)OCC[N+](C)(C)C)OCCCCCCCCC1([H])CCC2([H])C([H])(C1)C1([H])C3([H])CCC3([H])C21[H] chebi:136374 QQEHCXNZXKPTRM-NRVURWKZSA-N MNXM24541 Galalpha1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C98H170N4O44 -2 2108.3999 InChI=1S/C98H172N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(117)102-57(58(113)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-133-91-80(126)78(124)83(66(51-108)137-91)139-94-82(128)89(146-98(96(131)132)45-60(115)70(100-55(4)111)87(145-98)76(122)65(50-107)143-97(95(129)130)44-59(114)69(99-54(3)110)86(144-97)72(118)61(116)46-103)84(67(52-109)138-94)140-90-71(101-56(5)112)85(74(120)63(48-105)134-90)141-93-81(127)88(75(121)64(49-106)136-93)142-92-79(125)77(123)73(119)62(47-104)135-92/h20-21,40,42,57-67,69-94,103-109,113-116,118-128H,6-19,22-39,41,43-53H2,1-5H3,(H,99,110)(H,100,111)(H,101,112)(H,102,117)(H,129,130)(H,131,132)/p-2/b21-20-,42-40+/t57-,58+,59?,60?,61+,62?,63?,64?,65+,66?,67?,69+,70+,71?,72+,73-,74-,75-,76+,77-,78+,79?,80?,81?,82?,83+,84-,85+,86?,87?,88-,89+,90-,91+,92+,93-,94-,97+,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BH08 CTFGKEVUBPSFQK-QCFIPMOASA-L MNXM24542 N-propyl-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine C27H47NO 0 401.6682 InChI=1S/C27H47NO/c1-5-7-8-20-23-27(3,4)24-21-18-16-14-12-10-9-11-13-15-17-19-22-26(29)28-25-6-2/h9-10,13-16,21,24H,5-8,11-12,17-20,22-23,25H2,1-4H3,(H,28,29)/b10-9-,15-13-,16-14-,24-21- CCCCCCC(C)(C)\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCC lipidmaps:LMFA08020046 IRYRMYBLFNDWKY-GWEUNTIUSA-N MNXM24543 GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C90H160N4O42 0 1970.235 InChI=1S/C90H160N4O42/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-58(106)94-49(50(105)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-121-86-72(117)70(115)77(56(42-100)129-86)131-89-73(118)80(64(109)52(38-96)125-89)135-84-60(92-47(5)103)68(113)76(55(41-99)127-84)130-88-74(119)82(66(111)53(39-97)124-88)136-85-61(93-48(6)104)79(133-87-71(116)69(114)62(107)45(3)122-87)78(57(43-101)128-85)132-90-75(120)81(65(110)54(40-98)126-90)134-83-59(91-46(4)102)67(112)63(108)51(37-95)123-83/h33,35,45,49-57,59-90,95-101,105,107-120H,7-32,34,36-44H2,1-6H3,(H,91,102)(H,92,103)(H,93,104)(H,94,106)/b35-33+/t45?,49-,50+,51?,52?,53?,54?,55?,56?,57?,59?,60?,61?,62+,63+,64-,65-,66-,67+,68+,69?,70+,71-,72?,73?,74?,75?,76+,77+,78+,79+,80-,81-,82-,83-,84-,85-,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BH02 REVHKSFTHFDNBI-JQPSOAQHSA-N MNXM24544 2-hydroxynonadecanoic acid C19H37O3 -1 313.4958 InChI=1S/C19H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22/h18,20H,2-17H2,1H3,(H,21,22)/p-1 CCCCCCCCCCCCCCCCCC(O)C([O-])=O chebi:84855 PYNCEZHRMYECCB-UHFFFAOYSA-M MNXM24545 5,2',6'-Trihydroxy-7,8-dimethoxyflavone 2'-glucuronide C23H21O13 -1 505.4056 InChI=1S/C23H22O13/c1-32-13-7-10(26)14-9(25)6-12(34-20(14)19(13)33-2)15-8(24)4-3-5-11(15)35-23-18(29)16(27)17(28)21(36-23)22(30)31/h3-7,16-18,21,23-24,26-29H,1-2H3,(H,30,31)/p-1/t16?,17-,18?,21+,23+/m0/s1 COc1cc(O)c2c(oc(cc2=O)-c2c(O)cccc2O[C@@H]2O[C@H]([C@@H](O)C(O)C2O)C([O-])=O)c1OC lipidmaps:LMPK12111296 MBIYPXWFHDINAY-FDEBGMCYSA-M MNXM24546 2E-Octen-1-ol C8H16O 0 128.212 InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+ CCCCC\C=C\CO lipidmaps:LMFA05000124 AYQPVPFZWIQERS-VOTSOKGWSA-N MNXM24547 4,2'-Dihydroxy-4',6'-dimethoxychalcone 4-glucoside C23H25O10 -1 461.4391 InChI=1S/C23H26O10/c1-30-14-9-16(26)19(17(10-14)31-2)15(25)8-5-12-3-6-13(7-4-12)32-23-22(29)21(28)20(27)18(11-24)33-23/h3-10,18,20-24,26-29H,11H2,1-2H3/p-1/b8-5+ COc1cc([O-])c(C(=O)\C=C\c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)c(OC)c1 lipidmaps:LMPK12120315 FKCAYXGPORSWCT-VMPITWQZSA-M MNXM24548 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C81H144N3O35 -1 1720.0097 InChI=1S/C81H145N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(95)84-48(49(92)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-108-76-66(103)64(101)69(54(42-88)113-76)114-78-67(104)73(61(98)52(40-86)110-78)117-75-58(83-47(5)91)72(116-77-65(102)63(100)59(96)45(3)109-77)70(55(43-89)112-75)115-79-68(105)74(62(99)53(41-87)111-79)119-81(80(106)107)38-50(93)57(82-46(4)90)71(118-81)60(97)51(94)39-85/h34,36,45,48-55,57-79,85-89,92-94,96-105H,6-33,35,37-44H2,1-5H3,(H,82,90)(H,83,91)(H,84,95)(H,106,107)/p-1/b36-34+/t45?,48-,49+,50?,51+,52?,53?,54?,55?,57+,58?,59+,60+,61-,62-,63?,64+,65-,66?,67?,68?,69+,70+,71?,72+,73-,74-,75-,76+,77+,78-,79-,81-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EE03 INPIFEWOCSIHPQ-MZYRNVNNSA-M MNXM24549 (2E,4E,8E,10E)-dodecatetraenedioic acid C12H12O4 -2 220.2224 InChI=1S/C12H14O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h3-10H,1-2H2,(H,13,14)(H,15,16)/p-2/b5-3+,6-4+,9-7+,10-8+ [O-]C(=O)\C=C\C=C\CC\C=C\C=C\C([O-])=O chebi:73715 SXPCMUCUZSVRMB-MIIZMDLZSA-L MNXM24550 KDNalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C88H155N3O39 -2 1879.1701 InChI=1S/C88H157N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-62(104)91-52(53(99)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)48-119-82-72(112)70(110)76(59(46-95)122-82)126-83-73(113)71(111)75(60(47-96)123-83)125-81-64(90-51(4)98)77(69(109)61(124-81)49-120-87(85(115)116)41-54(100)63(89-50(3)97)78(128-87)66(106)56(102)43-92)127-84-74(114)80(68(108)58(45-94)121-84)130-88(86(117)118)42-55(101)65(105)79(129-88)67(107)57(103)44-93/h37,39,52-61,63-84,92-96,99-103,105-114H,5-36,38,40-49H2,1-4H3,(H,89,97)(H,90,98)(H,91,104)(H,115,116)(H,117,118)/p-2/b39-37+/t52-,53+,54?,55?,56+,57+,58?,59?,60?,61?,63+,64?,65+,66+,67+,68-,69-,70+,71+,72?,73?,74?,75-,76+,77+,78?,79?,80-,81-,82+,83-,84-,87+,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CD05 RHTRXSJLCQHANR-SEEZNARBSA-L MNXM24551 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C86H153N3O41 0 1885.1305 InChI=1S/C86H153N3O41/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-47(98)46(89-54(99)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-115-81-69(112)65(108)72(51(38-93)123-81)124-85-70(113)77(60(103)49(36-91)119-85)129-80-56(88-45(6)97)76(128-83-67(110)63(106)58(101)43(4)117-83)74(53(40-95)122-80)126-86-71(114)78(61(104)50(37-92)120-86)130-79-55(87-44(5)96)75(127-82-66(109)62(105)57(100)42(3)116-82)73(52(39-94)121-79)125-84-68(111)64(107)59(102)48(35-90)118-84/h31,33,42-43,46-53,55-86,90-95,98,100-114H,7-30,32,34-41H2,1-6H3,(H,87,96)(H,88,97)(H,89,99)/b33-31+/t42?,43?,46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57+,58+,59-,60-,61-,62?,63?,64-,65+,66-,67-,68?,69?,70?,71?,72+,73+,74+,75+,76+,77-,78-,79-,80-,81+,82+,83+,84-,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AU01 FHPDCICXLHODKQ-IJHKYQGISA-N MNXM24552 5E,7Z-Dodecadienal C12H20O 0 180.2866 InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-8,12H,2-4,9-11H2,1H3/b6-5-,8-7+ [H]C(=O)CCC\C=C\C=C/CCCC lipidmaps:LMFA06000157 LDQDYNHCLZNOFB-IGTJQSIKSA-N MNXM24553 5,6,2',3',5',6'-Hexamethoxyflavone C21H22O8 0 402.3946 InChI=1S/C21H22O8/c1-23-13-8-7-12-17(19(13)26-4)11(22)9-14(29-12)18-20(27-5)15(24-2)10-16(25-3)21(18)28-6/h7-10H,1-6H3 COc1ccc2oc(cc(=O)c2c1OC)-c1c(OC)c(OC)cc(OC)c1OC lipidmaps:LMPK12110095 NCXFRNCNVLBXSM-UHFFFAOYSA-N MNXM24554 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C91H161N4O42 -1 1983.2542 InChI=1S/C91H162N4O42/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-61(109)94-51(52(106)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)48-124-86-73(118)72(117)79(60(46-102)130-86)133-88-75(120)82(68(113)56(42-98)126-88)135-84-64(92-49(3)104)70(115)77(58(44-100)128-84)131-87-74(119)81(67(112)55(41-97)125-87)134-85-65(93-50(4)105)71(116)78(59(45-101)129-85)132-89-76(121)83(69(114)57(43-99)127-89)137-91(90(122)123)39-53(107)63(95-62(110)47-103)80(136-91)66(111)54(108)40-96/h35,37,51-60,63-89,96-103,106-108,111-121H,5-34,36,38-48H2,1-4H3,(H,92,104)(H,93,105)(H,94,109)(H,95,110)(H,122,123)/p-1/b37-35+/t51-,52+,53?,54+,55?,56?,57?,58?,59?,60?,63+,64?,65?,66+,67-,68-,69-,70+,71+,72+,73?,74?,75?,76?,77+,78+,79+,80?,81-,82-,83-,84-,85-,86+,87-,88-,89-,91-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(=O)CO)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EO04 VRBAJPRLQQANMG-RYRHWIDWSA-M MNXM24555 5,7,4'-Trihydroxy-3'-methoxy-6,8-di-C-methylflavanone C18H18O6 0 330.3319 InChI=1S/C18H18O6/c1-8-16(21)9(2)18-15(17(8)22)12(20)7-13(24-18)10-4-5-11(19)14(6-10)23-3/h4-6,13,19,21-22H,7H2,1-3H3 COc1cc(ccc1O)C1CC(=O)c2c(O)c(C)c(O)c(C)c2O1 lipidmaps:LMPK12140445 QVDZTDYQDZOHRM-UHFFFAOYSA-N MNXM24556 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C88H159N3O37 0 1851.202 InChI=1S/C88H159N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)70(109)77(58(46-96)122-84)124-88-74(113)80(65(104)55(43-93)119-88)127-82-61(89-50(4)98)67(106)76(57(45-95)120-82)123-87-75(114)81(66(105)56(44-94)118-87)128-83-62(90-51(5)99)79(126-85-71(110)68(107)63(102)49(3)116-85)78(59(47-97)121-83)125-86-72(111)69(108)64(103)54(42-92)117-86/h38,40,49,52-59,61-88,92-97,100,102-114H,6-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b40-38+/t49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67+,68?,69-,70+,71-,72?,73?,74?,75?,76+,77+,78+,79+,80-,81-,82-,83-,84+,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AS05 USQUZDWHGCARFH-JZWGCJRZSA-N MNXM24557 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C90H161N3O37 0 1877.2392 InChI=1S/C90H161N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)73(112)79(61(49-99)124-86)125-88-76(115)82(69(108)58(46-96)120-88)129-85-64(92-53(5)101)80(67(106)57(45-95)119-85)127-89-77(116)81(68(107)59(47-97)121-89)128-84-63(91-52(4)100)70(109)78(60(48-98)123-84)126-90-83(72(111)66(105)56(44-94)122-90)130-87-74(113)71(110)65(104)51(3)118-87/h20-21,40,42,51,54-61,63-90,94-99,102,104-116H,6-19,22-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b21-20-,42-40+/t51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66-,67+,68-,69-,70+,71?,72-,73+,74-,75?,76?,77?,78+,79+,80+,81-,82-,83?,84-,85-,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AV08 QEBYAWWDPYPJJP-QHEGXEIISA-N MNXM24558 methyl 10,12,13,16-bisepidioxy-9-hydroperoxy-14-octadecenoate C19H32O8 0 388.4526 InChI=1S/C19H32O8/c1-3-14-11-12-16(25-24-14)18-13-17(26-27-18)15(23-21)9-7-5-4-6-8-10-19(20)22-2/h11-12,14-18,21H,3-10,13H2,1-2H3 CCC1OOC(C=C1)C1CC(OO1)C(CCCCCCCC(=O)OC)OO lipidmaps:LMFA01040057 LWTWZXHNYOALAJ-UHFFFAOYSA-N MNXM24560 5,7,2',3',4'-Pentahydroxy-3,6-dimethoxyflavone 7-glucoside C23H23O14 -1 523.4209 InChI=1S/C23H24O14/c1-33-21-10(36-23-19(32)18(31)15(28)11(6-24)37-23)5-9-12(16(21)29)17(30)22(34-2)20(35-9)7-3-4-8(25)14(27)13(7)26/h3-5,11,15,18-19,23-29,31-32H,6H2,1-2H3/p-1/t11?,15-,18+,19?,23-/m1/s1 COc1c(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc2oc(c(OC)c(=O)c2c1[O-])-c1ccc(O)c(O)c1O lipidmaps:LMPK12113046 VRDVBYFMIGJXEG-ACOOXCBMSA-M MNXM24561 21-hydroxyhenicosanoic acid C21H41O3 -1 341.549 InChI=1S/C21H42O3/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(23)24/h22H,1-20H2,(H,23,24)/p-1 OCCCCCCCCCCCCCCCCCCCCC([O-])=O chebi:79195 NENJNFMRWQAPAC-UHFFFAOYSA-M MNXM24562 5-Hydroxy-6,7,8-trimethoxyflavanone C18H18O6 0 330.3319 InChI=1S/C18H18O6/c1-21-16-14(20)13-11(19)9-12(10-7-5-4-6-8-10)24-15(13)17(22-2)18(16)23-3/h4-8,12,20H,9H2,1-3H3 COc1c(O)c2C(=O)CC(Oc2c(OC)c1OC)c1ccccc1 lipidmaps:LMPK12140679 QGGAXATWQFVKGK-UHFFFAOYSA-N MNXM24563 2'-Hydroxy-3',4',6'-trimethoxychalcone C18H18O5 0 314.3325 InChI=1S/C18H18O5/c1-21-14-11-15(22-2)18(23-3)17(20)16(14)13(19)10-9-12-7-5-4-6-8-12/h4-11,20H,1-3H3/b10-9+ COc1cc(OC)c(C(=O)\C=C\c2ccccc2)c(O)c1OC lipidmaps:LMPK12120340 OCGIXADHTXAPKN-MDZDMXLPSA-N MNXM24564 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C97H171N4O45 -1 2113.396 InChI=1S/C97H172N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(115)101-54(55(112)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-131-91-77(125)75(123)82(62(47-107)138-91)140-93-78(126)87(71(119)58(43-103)133-93)144-90-67(100-53(6)111)85(142-92-76(124)74(122)68(116)50(3)132-92)83(63(48-108)137-90)141-94-79(127)86(70(118)59(44-104)134-94)143-89-66(99-52(5)110)73(121)81(61(46-106)136-89)139-95-80(128)88(72(120)60(45-105)135-95)146-97(96(129)130)41-56(113)65(98-51(4)109)84(145-97)69(117)57(114)42-102/h37,39,50,54-63,65-95,102-108,112-114,116-128H,7-36,38,40-49H2,1-6H3,(H,98,109)(H,99,110)(H,100,111)(H,101,115)(H,129,130)/p-1/b39-37+/t50?,54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,65+,66?,67?,68+,69+,70-,71-,72-,73+,74?,75+,76-,77?,78?,79?,80?,81+,82+,83+,84?,85+,86-,87-,88-,89-,90-,91+,92+,93-,94-,95-,97-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FJ04 FKTFDJWKBJIYMV-WLEQRVLCSA-M MNXM24565 Galalpha1-4Galbeta-Cer(d18:1/20:0) C50H95NO13 0 918.2882 InChI=1S/C50H95NO13/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(55)51-38(39(54)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-61-49-47(60)45(58)48(41(36-53)63-49)64-50-46(59)44(57)43(56)40(35-52)62-50/h31,33,38-41,43-50,52-54,56-60H,3-30,32,34-37H2,1-2H3,(H,51,55)/b33-31+/t38-,39+,40?,41?,43-,44-,45+,46?,47?,48-,49+,50-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0509AA03 FGJIXPPBZNPEHW-PLXFUIMZSA-N MNXM24566 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C90H161N3O37 0 1877.2392 InChI=1S/C90H161N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)72(111)79(60(48-98)124-86)126-90-76(115)82(67(106)57(45-95)121-90)129-84-63(91-52(4)100)69(108)78(59(47-97)122-84)125-89-77(116)83(68(107)58(46-96)120-89)130-85-64(92-53(5)101)81(128-88-74(113)71(110)66(105)56(44-94)119-88)80(61(49-99)123-85)127-87-73(112)70(109)65(104)51(3)118-87/h20-21,40,42,51,54-61,63-90,94-99,102,104-116H,6-19,22-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b21-20-,42-40+/t51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66-,67-,68-,69+,70?,71-,72+,73-,74?,75?,76?,77?,78+,79+,80+,81+,82-,83-,84-,85-,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CI08 RZCGYNAIKLCLPD-GRHGBMOHSA-N MNXM24568 5,4'-Dihydroxy-7-O-prenylflavanone C20H20O5 0 340.3698 InChI=1S/C20H20O5/c1-12(2)7-8-24-15-9-16(22)20-17(23)11-18(25-19(20)10-15)13-3-5-14(21)6-4-13/h3-7,9-10,18,21-22H,8,11H2,1-2H3 CC(C)=CCOc1cc(O)c2C(=O)CC(Oc2c1)c1ccc(O)cc1 lipidmaps:LMPK12140280 HXGGEGJYNMWHAD-UHFFFAOYSA-N MNXM24569 5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin 5-O-galactoside C22H22O11 0 462.4035 InChI=1S/C22H22O11/c1-30-10-5-14-18(11(7-17(26)31-14)9-2-3-12(24)13(25)4-9)15(6-10)32-22-21(29)20(28)19(27)16(8-23)33-22/h2-7,16,19-25,27-29H,8H2,1H3/t16?,19-,20-,21?,22+/m0/s1 COc1cc(O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)c2c(cc(=O)oc2c1)-c1ccc(O)c(O)c1 lipidmaps:LMPK12100042 JZBHUVGJBWDUSA-AWQPHPQLSA-N MNXM24570 5,11-dodecadiynoic acid C12H15O2 -1 191.2468 InChI=1S/C12H16O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h1H,3-6,9-11H2,(H,13,14)/p-1 [O-]C(=O)CCCC#CCCCCC#C lipidmaps:LMFA01030464 MZZDCNPISCZAJH-UHFFFAOYSA-M MNXM24571 Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C95H162N5O47 -3 2126.3097 InChI=1S/C95H165N5O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(117)100-52(53(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-134-87-77(126)75(124)79(62(45-106)137-87)139-89-78(127)85(80(63(46-107)138-89)140-86-68(99-51(6)111)81(71(120)59(42-103)135-86)141-88-76(125)74(123)70(119)58(41-102)136-88)147-95(92(132)133)39-56(115)67(98-50(5)110)84(146-95)73(122)61(44-105)143-94(91(130)131)38-55(114)66(97-49(4)109)83(145-94)72(121)60(43-104)142-93(90(128)129)37-54(113)65(96-48(3)108)82(144-93)69(118)57(116)40-101/h33,35,52-63,65-89,101-107,112-116,118-127H,7-32,34,36-47H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,117)(H,128,129)(H,130,131)(H,132,133)/p-3/b35-33+/t52-,53+,54?,55?,56?,57+,58?,59?,60+,61+,62?,63?,65+,66+,67+,68?,69+,70-,71-,72+,73+,74-,75+,76?,77?,78?,79+,80-,81+,82?,83?,84?,85+,86-,87+,88-,89-,93+,94+,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AR02 WYCLLNVCJJQSIW-YNTMNWKCSA-K MNXM24572 1,2-dioctadecanoyl-3-O-(6-deoxy-6-amino-alpha-D-glucosyl)-sn-glycerol C45H88NO9 1 787.181 InChI=1S/C45H87NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-45,49-51H,3-37,46H2,1-2H3/p+1/t38-,39-,42-,43?,44?,45+/m1/s1 [H][C@](CO[C@H]1O[C@H](C[NH3+])[C@@H](O)C(O)C1O)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC lipidmaps:LMGL05010003 KJILUUUMZVFMFK-OHZDWBSSSA-O MNXM24573 7-methyl-6E-nonen-3-ol C10H20O 0 156.2652 InChI=1S/C10H20O/c1-4-9(3)7-6-8-10(11)5-2/h7,10-11H,4-6,8H2,1-3H3/b9-7+ CCC(O)CC\C=C(/C)CC lipidmaps:LMFA05000031 YVNCFSXFUCUCOE-VQHVLOKHSA-N MNXM24574 methyl 9,12,13,15-bisepidioxy-16-hydroperoxy-10-octadecenoate C19H32O8 0 388.4526 InChI=1S/C19H32O8/c1-3-15(23-21)17-13-18(27-26-17)16-12-11-14(24-25-16)9-7-5-4-6-8-10-19(20)22-2/h11-12,14-18,21H,3-10,13H2,1-2H3 CCC(OO)C1CC(OO1)C1OOC(CCCCCCCC(=O)OC)C=C1 lipidmaps:LMFA01040058 QAMDHRQSVQULEB-UHFFFAOYSA-N MNXM24575 Peonidin 3-(6''-caffeylsophoroside)-5-glucoside C43H48O24 0 948.8268 InChI=1S/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/t27?,28?,29?,31-,32-,33-,34+,35?,36?,37?,38-,40?,41-,42+,43-/m1/s1 COc1cc(ccc1O)-c1[o+]c2cc([O-])cc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2cc1O[C@@H]1OC(COC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)C(O)C1O[C@@H]1OC(CO)[C@@H](O)C(O)[C@H]1O lipidmaps:LMPK12010253 DGVPBUDMTNUREK-NTXJOZOJSA-N MNXM24576 10E,12E,14E-Hexadecatrienal C16H26O 0 234.377 InChI=1S/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-7,16H,8-15H2,1H3/b3-2+,5-4+,7-6+ [H]C(=O)CCCCCCCC\C=C\C=C\C=C\C lipidmaps:LMFA06000196 QXMRYABYXKUWCX-ICDJNDDTSA-N MNXM24577 GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C95H162N5O42 -3 2046.3127 InChI=1S/C95H165N5O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(116)100-57(58(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-131-88-79(123)78(122)81(66(50-105)133-88)135-89-80(124)86(82(67(51-106)134-89)136-87-72(99-56(6)110)77(121)74(118)63(47-102)132-87)142-95(92(129)130)45-61(114)71(98-55(5)109)85(141-95)76(120)65(49-104)138-94(91(127)128)44-60(113)70(97-54(4)108)84(140-94)75(119)64(48-103)137-93(90(125)126)43-59(112)69(96-53(3)107)83(139-93)73(117)62(115)46-101/h21-22,39,41,57-67,69-89,101-106,111-115,117-124H,7-20,23-38,40,42-52H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,110)(H,100,116)(H,125,126)(H,127,128)(H,129,130)/p-3/b22-21-,41-39+/t57-,58+,59?,60?,61?,62+,63?,64+,65+,66?,67?,69+,70+,71+,72?,73+,74-,75+,76+,77+,78+,79?,80?,81+,82-,83?,84?,85?,86+,87-,88+,89-,93+,94+,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AO07 JAFUMHKHYKSZGQ-FPDPWRRGSA-K MNXM24579 Fucalpha2-3GlcNAcbeta1-6GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C82H149N3O32 0 1689.0614 InChI=1S/C82H149N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(93)85-51(52(92)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)46-106-80-69(102)67(100)72(55(44-88)111-80)115-81-70(103)68(101)73(56(45-89)112-81)116-82-71(104)75(64(97)54(43-87)110-82)117-79-59(83-49(4)90)65(98)62(95)57(113-79)47-107-78-60(84-50(5)91)74(63(96)53(42-86)109-78)114-76-66(99)61(94)48(3)108-77(76)105/h38,40,48,51-57,59-82,86-89,92,94-105H,6-37,39,41-47H2,1-5H3,(H,83,90)(H,84,91)(H,85,93)/b40-38+/t48?,51-,52+,53?,54?,55?,56?,57?,59?,60?,61+,62-,63+,64-,65+,66?,67+,68+,69?,70?,71?,72+,73-,74+,75-,76-,77+,78+,79-,80+,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5NC(C)=O)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BH05 KIKQVMFUMONTEE-HVJRFPJISA-N MNXM24580 Delphinidin 3-rutinoside-5-glucoside C33H40O21 0 772.6581 InChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-15(50-30(17)10-2-13(36)21(39)14(37)3-10)4-11(35)5-16(12)51-32-28(46)25(43)22(40)18(7-34)53-32/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/t9?,18?,19?,20-,22+,23+,24-,25-,26?,27?,28?,29?,31+,32+,33+/m0/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)cc([O-])cc4[o+]c3-c3cc(O)c(O)c(O)c3)C(O)C(O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O lipidmaps:LMPK12010288 BMDKCVRDDZIEMR-JNHSAREHSA-N MNXM24581 (8E,10E)-dodeca-8,10-dienol C12H22O 0 182.3025 InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-5,13H,6-12H2,1H3/b3-2+,5-4+ C\C=C\C=C\CCCCCCCO metacyc:CPD-17798 CSWBSLXBXRFNST-MQQKCMAXSA-N MNXM24583 7Z-Tetradecen-1-ol C14H28O 0 212.3715 InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h7-8,15H,2-6,9-14H2,1H3/b8-7- CCCCCC\C=C/CCCCCCO lipidmaps:LMFA05000183 QXYAJPQXTGQWRU-FPLPWBNLSA-N MNXM24584 Petunidin 3,7-di-glucoside C28H32O17 0 640.5435 InChI=1S/C28H32O17/c1-40-15-3-9(2-13(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-12(31)4-10(5-14(11)42-26)41-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-30,34-39H,7-8H2,1H3,(H2-,31,32,33)/t17?,18?,20-,21-,22+,23+,24?,25?,27-,28-/m1/s1 COc1cc(cc(O)c1O)-c1[o+]c2cc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)cc([O-])c2cc1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O lipidmaps:LMPK12010368 MNCKYQWHIPYWMI-OIGAXDCWSA-N MNXM24585 5,6,5'-Trihydroxy-3,7,2',4'-tetramethoxyflavone C19H18O9 0 390.3408 InChI=1S/C19H18O9/c1-24-10-6-11(25-2)9(20)5-8(10)18-19(27-4)17(23)14-12(28-18)7-13(26-3)15(21)16(14)22/h5-7,20-22H,1-4H3 COc1cc(OC)c(cc1O)-c1oc2cc(OC)c(O)c(O)c2c(=O)c1OC lipidmaps:LMPK12113057 QRFKXAOHRKLGMS-UHFFFAOYSA-N MNXM24586 5,7-Dihydroxy-3',4'-dimethoxy-6,8-dimethylflavone C19H18O6 0 342.3426 InChI=1S/C19H18O6/c1-9-17(21)10(2)19-16(18(9)22)12(20)8-14(25-19)11-5-6-13(23-3)15(7-11)24-4/h5-8,21-22H,1-4H3 COc1ccc(cc1OC)-c1cc(=O)c2c(O)c(C)c(O)c(C)c2o1 lipidmaps:LMPK12110830 UIFRXEHXPRFGTF-UHFFFAOYSA-N MNXM24587 Kaempferol 3- [ 6'''-p-coumarylglucosyl- (1->2) -rhamnoside ] C36H35O17 -1 739.6534 InChI=1S/C36H36O17/c1-15-26(42)30(46)34(53-35-31(47)29(45)27(43)23(51-35)14-48-24(41)11-4-16-2-7-18(37)8-3-16)36(49-15)52-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3/p-1/b11-4+/t15?,23?,26-,27+,29?,30?,31?,34-,35-,36+/m0/s1 CC1O[C@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)cc2)[C@@H](O[C@@H]2OC(COC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)C(O)C2O)C(O)[C@H]1O lipidmaps:LMPK12111897 KAJMZANRKFVVKV-JQIZMKFCSA-M MNXM24588 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601CW00 MNXM24589 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601FL00 MNXM24590 9E,11-Dodecadien-1-ol C12H22O 0 182.3025 InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-4,13H,1,5-12H2/b4-3+ OCCCCCCCC\C=C\C=C lipidmaps:LMFA05000149 OIMIXJLPIJKPDM-ONEGZZNKSA-N MNXM24591 Malvidin 3-glucoside-4-vinylphenol C31H28O13 0 608.5462 InChI=1S/C31H28O13/c1-39-21-7-14(8-22(40-2)25(21)35)29-30(44-31-28(38)27(37)26(36)23(12-32)43-31)17-11-18(13-3-5-15(33)6-4-13)41-19-9-16(34)10-20(42-29)24(17)19/h3-11,23,26-28,31-32,36-38H,12H2,1-2H3,(H2-,33,34,35)/t23?,26-,27+,28?,31+/m1/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc3oc(cc(c1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)c23)-c1ccc(O)cc1 lipidmaps:LMPK12010435 QVDUZUIZMDYJSK-FWXOTTMISA-N MNXM24592 10-undecenal C11H20O 0 168.2759 InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2 C=CCCCCCCCCC=O chebi:125536 OFHHDSQXFXLTKC-UHFFFAOYSA-N MNXM24593 5-methyl-2-undecenoic acid C12H21O2 -1 197.2945 InChI=1S/C12H22O2/c1-3-4-5-6-8-11(2)9-7-10-12(13)14/h7,10-11H,3-6,8-9H2,1-2H3,(H,13,14)/p-1/b10-7+ CCCCCCC(C)C\C=C\C([O-])=O lipidmaps:LMFA01020106 ROYFWQWGQUTENN-JXMROGBWSA-M MNXM24594 3,12-dihydroxy-pentadecanoic acid C15H29O4 -1 273.3889 InChI=1S/C15H30O4/c1-2-9-13(16)10-7-5-3-4-6-8-11-14(17)12-15(18)19/h13-14,16-17H,2-12H2,1H3,(H,18,19)/p-1 CCCC(O)CCCCCCCCC(O)CC([O-])=O lipidmaps:LMFA01050184 FSZLBXAVPUVPDY-UHFFFAOYSA-M MNXM24596 2',4',alpha-Trihydroxy-4-methoxydihydrochalcone C16H16O5 0 288.2952 InChI=1S/C16H16O5/c1-21-12-5-2-10(3-6-12)8-15(19)16(20)13-7-4-11(17)9-14(13)18/h2-7,9,15,17-19H,8H2,1H3/t15-/m1/s1 COc1ccc(C[C@@H](O)C(=O)c2ccc(O)cc2O)cc1 lipidmaps:LMPK12120576 HCKOSOAGJKXJSO-OAHLLOKOSA-N MNXM24597 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C95H166N5O46 -1 2114.341 InChI=1S/C95H167N5O46/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(115)100-51(52(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-131-90-76(125)75(124)81(60(44-107)138-90)141-92-78(127)85(144-91-77(126)84(70(119)57(41-104)135-91)143-89-66(99-50(6)111)82(69(118)56(40-103)134-89)142-88-64(97-48(4)109)73(122)68(117)55(39-102)133-88)72(121)61(139-92)46-132-87-65(98-49(5)110)74(123)80(59(43-106)137-87)140-93-79(128)86(71(120)58(42-105)136-93)146-95(94(129)130)37-53(113)63(96-47(3)108)83(145-95)67(116)54(114)38-101/h33,35,51-61,63-93,101-107,112-114,116-128H,7-32,34,36-46H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,115)(H,129,130)/p-1/b35-33+/t51-,52+,53?,54+,55?,56?,57?,58?,59?,60?,61?,63+,64?,65?,66?,67+,68-,69-,70-,71-,72-,73+,74+,75+,76?,77?,78?,79?,80+,81+,82+,83?,84-,85-,86-,87+,88+,89-,90+,91+,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GP02 VKKRYDZZRNFLGM-SRDKZATCSA-M MNXM24598 2-tridecene-4,7-diynal C13H16O 0 188.2655 InChI=1S/C13H16O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-6H2,1H3/b12-11+ [H]C(=O)\C=C\C#CC#CCCCCCC lipidmaps:LMFA06000077 UNXLTTXDLORHGO-VAWYXSNFSA-N MNXM24599 Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C108H189N5O58 0 2485.655 InChI=1S/C108H189N5O58/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-52(128)51(113-64(129)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)45-150-102-84(145)81(142)93(62(44-123)161-102)167-107-86(147)95(72(133)56(38-117)156-107)169-100-67(111-49(5)126)78(139)92(61(43-122)159-100)166-108-88(149)97(74(135)63(162-108)46-151-98-65(109-47(3)124)75(136)89(58(40-119)157-98)164-106-87(148)96(73(134)57(39-118)155-106)171-104-83(144)80(141)70(131)54(36-115)153-104)170-101-68(112-50(6)127)77(138)91(60(42-121)160-101)165-105-85(146)94(71(132)55(37-116)154-105)168-99-66(110-48(4)125)76(137)90(59(41-120)158-99)163-103-82(143)79(140)69(130)53(35-114)152-103/h31,33,51-63,65-108,114-123,128,130-149H,7-30,32,34-46H2,1-6H3,(H,109,124)(H,110,125)(H,111,126)(H,112,127)(H,113,129)/b33-31+/t51-,52+,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68?,69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79-,80-,81+,82?,83?,84?,85?,86?,87?,88?,89+,90+,91+,92+,93+,94-,95-,96-,97-,98+,99-,100-,101-,102+,103-,104-,105-,106-,107-,108-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BQ01 KOKKBZSLVZQDGG-YDQHIIIYSA-N MNXM24600 3alpha,6alpha,7alpha-Trihydroxy-5alpha-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18-,20+,21-,22+,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010072 DKPMWHFRUGMUKF-CLWCSFAOSA-M MNXM24601 9Z,11E-Tetradecadienal C14H24O 0 208.3398 InChI=1S/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-6,14H,2,7-13H2,1H3/b4-3+,6-5- [H]C(=O)CCCCCCC\C=C/C=C/CC lipidmaps:LMFA06000183 MDQSKCQQGXJOMN-ICWBMWKASA-N MNXM24602 1-tetradecanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine C42H78NO7P 0 740.045 InChI=1S/C42H78NO7P/c1-5-6-7-8-9-10-11-12-13-17-20-23-40(44)48-32-35(33-50-51(45,46)49-30-28-43(2,3)4)47-29-21-18-15-14-16-19-22-34-24-25-38-39(31-34)42-37-27-26-36(37)41(38)42/h34-39,41-42H,5-33H2,1-4H3/t34?,35-,36?,37?,38?,39?,41?,42?/m1/s1 [H][C@@](COC(=O)CCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGP01080005 QXRNERSNNFESBS-ZKWDFQPJSA-N MNXM24603 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C132H230N6O68 0 2989.238 InChI=1S/C132H230N6O68/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-80(156)138-65(66(155)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)57-181-125-104(175)101(172)114(77(56-149)194-125)201-130-105(176)115(89(160)70(49-142)189-130)202-122-83(135-62(5)152)97(168)112(75(54-147)191-122)199-131-108(179)118(92(163)78(195-131)58-182-120-81(133-60(3)150)94(165)86(157)67(46-139)184-120)203-124-85(137-64(7)154)98(169)113(76(55-148)193-124)200-132-109(180)119(204-123-84(136-63(6)153)96(167)111(74(53-146)192-123)198-129-107(178)117(91(162)72(51-144)188-129)206-127-103(174)100(171)88(159)69(48-141)186-127)93(164)79(196-132)59-183-121-82(134-61(4)151)95(166)110(73(52-145)190-121)197-128-106(177)116(90(161)71(50-143)187-128)205-126-102(173)99(170)87(158)68(47-140)185-126/h22-23,42,44,65-79,81-132,139-149,155,157-180H,8-21,24-41,43,45-59H2,1-7H3,(H,133,150)(H,134,151)(H,135,152)(H,136,153)(H,137,154)(H,138,156)/b23-22-,44-42+/t65-,66+,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,81?,82?,83?,84?,85?,86+,87-,88-,89-,90-,91-,92-,93-,94+,95+,96+,97+,98+,99-,100-,101+,102?,103?,104?,105?,106?,107?,108?,109?,110+,111+,112+,113+,114+,115-,116-,117-,118-,119-,120+,121+,122-,123-,124-,125+,126-,127+,128-,129-,130-,131-,132-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BZ08 BIJAZKLWNSWYNC-ZUYHRSJJSA-N MNXM24604 3alpha,5beta,7beta-Trihydroxycholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-14(4-7-20(27)28)16-5-6-17-21-18(9-10-22(16,17)2)23(3)11-8-15(25)12-24(23,29)13-19(21)26/h14-19,21,25-26,29H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18+,19+,21+,22-,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010247 FRIBRXMIZUPTCV-QGRYLMOLSA-M MNXM24605 hentriacontanoic acid C31H61O2 -1 465.8154 InChI=1S/C31H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33/h2-30H2,1H3,(H,32,33)/p-1 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01010031 ONLMUMPTRGEPCH-UHFFFAOYSA-M MNXM24606 Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C70H128N2O23 0 1365.7649 InChI=1S/C70H128N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-62(86)59(83)65(52(44-75)91-68)94-70-63(87)60(84)64(53(45-76)92-70)93-67-55(71-47(3)77)66(57(81)51(43-74)89-67)95-69-61(85)58(82)56(80)50(42-73)90-69/h18-19,38,40,48-53,55-70,73-76,78,80-87H,4-17,20-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b19-18-,40-38+/t48-,49+,50?,51?,52?,53?,55?,56-,57-,58-,59+,60+,61?,62?,63?,64-,65+,66+,67-,68+,69-,70-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AB08 IUMXYENFRLYSPF-VSGTWROUSA-N MNXM24607 Fucalpha1-4GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C84H151N3O32 0 1715.0986 InChI=1S/C84H151N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(96)87-53(54(95)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-108-81-71(105)69(103)75(59(48-92)114-81)116-83-72(106)78(66(100)56(45-89)111-83)119-80-62(86-52(5)94)76(64(98)55(44-88)110-80)117-84-73(107)77(65(99)57(46-90)112-84)118-79-61(85-51(4)93)67(101)74(58(47-91)113-79)115-82-70(104)68(102)63(97)50(3)109-82/h20-21,40,42,50,53-59,61-84,88-92,95,97-107H,6-19,22-39,41,43-49H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b21-20-,42-40+/t50?,53-,54+,55?,56?,57?,58?,59?,61?,62?,63+,64+,65-,66-,67+,68?,69+,70-,71?,72?,73?,74+,75+,76+,77-,78-,79-,80-,81+,82+,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AK08 VTPOCPLYADRGSY-DWHNDGGASA-N MNXM24608 5,3',4'-Trihydroxy-3,7-dimethoxy-6-prenylflavone C22H21O7 -1 397.3985 InChI=1S/C22H22O7/c1-11(2)5-7-13-16(27-3)10-17-18(19(13)25)20(26)22(28-4)21(29-17)12-6-8-14(23)15(24)9-12/h5-6,8-10,23-25H,7H2,1-4H3/p-1 COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c([O-])c1CC=C(C)C lipidmaps:LMPK12112718 CWRZCQHHWZDORT-UHFFFAOYSA-M MNXM24609 9-methyl-undecanoic acid C12H23O2 -1 199.3104 InChI=1S/C12H24O2/c1-3-11(2)9-7-5-4-6-8-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/p-1 CCC(C)CCCCCCCC([O-])=O lipidmaps:LMFA01020059 QZCDMZMKQOGSQO-UHFFFAOYSA-M MNXM24610 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C110H194N4O53 0 2420.7124 InChI=1S/C110H194N4O53/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(128)114-58(59(127)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-148-104-88(143)85(140)96(68(52-123)158-104)163-109-89(144)97(76(131)62(46-117)154-109)164-102-72(112-56(4)125)82(137)95(67(51-122)156-102)162-110-92(147)100(165-103-73(113-57(5)126)81(136)94(66(50-121)157-103)161-108-91(146)99(78(133)64(48-119)153-108)167-106-87(142)84(139)75(130)61(45-116)151-106)79(134)69(159-110)54-149-101-71(111-55(3)124)80(135)93(65(49-120)155-101)160-107-90(145)98(77(132)63(47-118)152-107)166-105-86(141)83(138)74(129)60(44-115)150-105/h20-21,40,42,58-69,71-110,115-123,127,129-147H,6-19,22-39,41,43-54H2,1-5H3,(H,111,124)(H,112,125)(H,113,126)(H,114,128)/b21-20-,42-40+/t58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74-,75-,76-,77-,78-,79-,80+,81+,82+,83-,84-,85+,86?,87?,88?,89?,90?,91?,92?,93+,94+,95+,96+,97-,98-,99-,100-,101+,102-,103-,104+,105-,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CO08 HZBVCALXAWETCN-PYFXUNOXSA-N MNXM24611 Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C81H146N3O31 -1 1658.028 InChI=1S/C81H147N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(94)84-52(53(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-106-77-70(102)67(99)73(57(46-87)109-77)113-79-71(103)68(100)72(58(47-88)110-79)112-76-62(83-51(4)90)74(114-78-69(101)66(98)64(96)56(45-86)108-78)65(97)59(111-76)49-107-81(80(104)105)43-54(92)61(82-50(3)89)75(115-81)63(95)55(93)44-85/h39,41,52-59,61-79,85-88,91-93,95-103H,5-38,40,42-49H2,1-4H3,(H,82,89)(H,83,90)(H,84,94)(H,104,105)/p-1/b41-39+/t52-,53+,54?,55+,56?,57?,58?,59?,61+,62?,63+,64-,65-,66-,67+,68+,69?,70?,71?,72-,73+,74+,75?,76-,77+,78-,79-,81+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BM06 VYRVNIVTSOGVPM-IARKCQCYSA-M MNXM24612 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C94H167N3O41 0 1995.3273 InChI=1S/C94H167N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(107)97-54(55(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-123-89-77(120)73(116)80(59(46-101)131-89)132-93-78(121)85(68(111)57(44-99)127-93)137-88-64(96-53(6)105)84(81(60(47-102)129-88)133-90-74(117)70(113)65(108)50(3)124-90)136-94-79(122)86(69(112)58(45-100)128-94)138-87-63(95-52(5)104)83(135-91-75(118)71(114)66(109)51(4)125-91)82(61(48-103)130-87)134-92-76(119)72(115)67(110)56(43-98)126-92/h21-22,39,41,50-51,54-61,63-94,98-103,106,108-122H,7-20,23-38,40,42-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b22-21-,41-39+/t50?,51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66+,67-,68-,69-,70?,71?,72-,73+,74-,75-,76?,77?,78?,79?,80+,81+,82+,83+,84+,85-,86-,87-,88-,89+,90+,91+,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BC07 OJJPMIDTMOWLEP-YJHGJKTASA-N MNXM24614 14-Methyl-8E-hexadecenal C17H32O 0 252.4354 InChI=1S/C17H32O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h5,7,16-17H,3-4,6,8-15H2,1-2H3/b7-5+ [H]C(=O)CCCCCC\C=C\CCCCC(C)CC lipidmaps:LMFA06000194 HSGUJTMCFWXGAP-FNORWQNLSA-N MNXM24615 Galbeta1-3(NeuAcalpha2-8NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C90H156N4O39 -2 1918.2061 InChI=1S/C90H158N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(107)94-54(55(103)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-122-84-76(116)73(113)79(61(47-98)125-84)129-86-77(117)74(114)78(62(48-99)126-86)128-83-67(93-53(5)102)80(130-85-75(115)72(112)69(109)59(45-96)124-85)71(111)63(127-83)50-123-89(87(118)119)42-56(104)66(92-52(4)101)82(132-89)70(110)60(46-97)131-90(88(120)121)43-57(105)65(91-51(3)100)81(133-90)68(108)58(106)44-95/h20-21,38,40,54-63,65-86,95-99,103-106,108-117H,6-19,22-37,39,41-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,102)(H,94,107)(H,118,119)(H,120,121)/p-2/b21-20-,40-38+/t54-,55+,56?,57?,58+,59?,60+,61?,62?,63?,65+,66+,67?,68+,69-,70+,71-,72-,73+,74+,75?,76?,77?,78-,79+,80+,81?,82?,83-,84+,85-,86-,89+,90+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@@H](CO)O[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GM07 HKHCRSJYMHQUBM-SHZHDNJJSA-L MNXM24616 16-hydroxy-9E-hexadecenoic acid C16H29O3 -1 269.4002 InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3,17H,2,4-15H2,(H,18,19)/p-1/b3-1+ OCCCCCC\C=C\CCCCCCCC([O-])=O lipidmaps:LMFA01050192 RPQJFAIEPUKQHK-HNQUOIGGSA-M MNXM24617 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C93H163N4O41 -1 1993.2921 InChI=1S/C93H164N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(110)97-54(55(107)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-125-88-77(120)75(118)82(62(48-103)131-88)135-91-79(122)85(71(114)59(45-100)128-91)137-87-67(96-53(5)106)73(116)81(61(47-102)130-87)134-90-78(121)84(70(113)58(44-99)127-90)136-86-66(95-52(4)105)72(115)80(60(46-101)129-86)133-89-76(119)74(117)69(112)63(132-89)50-126-93(92(123)124)42-56(108)65(94-51(3)104)83(138-93)68(111)57(109)43-98/h20-21,38,40,54-63,65-91,98-103,107-109,111-122H,6-19,22-37,39,41-50H2,1-5H3,(H,94,104)(H,95,105)(H,96,106)(H,97,110)(H,123,124)/p-1/b21-20-,40-38+/t54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70-,71-,72+,73+,74-,75+,76?,77?,78?,79?,80+,81+,82+,83?,84-,85-,86-,87-,88+,89-,90-,91-,93+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EH07 XOXKVWKEZSNWLW-AUHMBPHJSA-M MNXM24620 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C101H176N5O52 -1 2292.481 InChI=1S/C101H177N5O52/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-63(122)105-51(52(119)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)46-141-95-80(135)78(133)87(61(44-114)149-95)154-97-81(136)89(71(126)56(39-109)144-97)155-93-67(103-49(4)117)75(130)85(59(42-112)147-93)152-98-82(137)90(73(128)62(150-98)47-142-92-66(102-48(3)116)74(129)84(58(41-111)146-92)151-96-79(134)77(132)70(125)55(38-108)143-96)156-94-68(104-50(5)118)76(131)86(60(43-113)148-94)153-99-83(138)91(72(127)57(40-110)145-99)158-101(100(139)140)36-53(120)65(106-64(123)45-115)88(157-101)69(124)54(121)37-107/h32,34,51-62,65-99,107-115,119-121,124-138H,6-31,33,35-47H2,1-5H3,(H,102,116)(H,103,117)(H,104,118)(H,105,122)(H,106,123)(H,139,140)/p-1/b34-32+/t51-,52+,53?,54+,55?,56?,57?,58?,59?,60?,61?,62?,65+,66?,67?,68?,69+,70-,71-,72-,73-,74+,75+,76+,77-,78+,79?,80?,81?,82?,83?,84+,85+,86+,87+,88?,89-,90-,91-,92+,93-,94-,95+,96-,97-,98-,99-,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(=O)CO)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EQ02 QIAXTOOFOLRFDP-OSAABDSCSA-M MNXM24621 NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta1-6(GalNAcbeta1-3Galalpha1-3)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C103H180N5O46 -1 2224.5377 InChI=1S/C103H181N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(123)108-59(60(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-139-98-84(133)83(132)89(67(51-114)145-98)149-100-86(135)93(152-99-85(134)92(78(127)65(49-112)143-99)151-97-73(106-57(5)118)81(130)77(126)64(48-111)142-97)79(128)69(147-100)54-140-95-74(107-58(6)119)82(131)88(66(50-113)144-95)148-101-87(136)94(90(68(52-115)146-101)150-96-72(105-56(4)117)80(129)76(125)63(47-110)141-96)154-103(102(137)138)45-61(121)71(104-55(3)116)91(153-103)75(124)62(122)46-109/h21-22,41,43,59-69,71-101,109-115,120-122,124-136H,7-20,23-40,42,44-54H2,1-6H3,(H,104,116)(H,105,117)(H,106,118)(H,107,119)(H,108,123)(H,137,138)/p-1/b22-21-,43-41+/t59-,60+,61?,62+,63?,64?,65?,66?,67?,68?,69?,71+,72?,73?,74?,75+,76-,77-,78-,79-,80+,81+,82+,83+,84?,85?,86?,87?,88+,89+,90-,91?,92-,93-,94+,95+,96-,97-,98+,99-,100-,101-,103-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GX08 ITTGMOMVRBYCJI-PHQZQGACSA-M MNXM24622 6-tridecynoic acid C13H21O2 -1 209.3052 InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-6,9-12H2,1H3,(H,14,15)/p-1 CCCCCCC#CCCCCC([O-])=O lipidmaps:LMFA01030599 HTIDNWJKGXAWEA-UHFFFAOYSA-M MNXM24623 4'-Hydroxy-5,7-dimethoxyflavanone 4'-[2-(5-Cinnamoyl)-beta-D-apiofuranosyl]glucoside C37H40O15 0 724.7045 InChI=1S/C37H40O15/c1-45-23-14-26(46-2)30-24(39)16-25(50-27(30)15-23)21-9-11-22(12-10-21)49-35-33(32(42)31(41)28(17-38)51-35)52-36-34(43)37(44,19-48-36)18-47-29(40)13-8-20-6-4-3-5-7-20/h3-15,25,28,31-36,38,41-44H,16-19H2,1-2H3/b13-8+/t25?,28?,31-,32+,33?,34-,35-,36+,37?/m1/s1 COc1cc(OC)c2C(=O)CC(Oc2c1)c1ccc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O[C@@H]2OCC(O)(COC(=O)\C=C\c3ccccc3)[C@@H]2O)cc1 lipidmaps:LMPK12140594 HKFNELROGJXSLF-BCLUZHEGSA-N MNXM24624 GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C76H137N3O32 0 1604.9019 InChI=1S/C76H137N3O32/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(88)79-45(46(87)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-100-73-63(97)61(95)66(50(39-83)106-73)107-75-64(98)70(58(92)48(37-81)103-75)111-72-54(78-44(5)86)68(109-74-62(96)60(94)55(89)42(3)101-74)67(51(40-84)105-72)108-76-65(99)69(57(91)49(38-82)104-76)110-71-53(77-43(4)85)59(93)56(90)47(36-80)102-71/h32,34,42,45-51,53-76,80-84,87,89-99H,6-31,33,35-41H2,1-5H3,(H,77,85)(H,78,86)(H,79,88)/b34-32+/t42?,45-,46+,47?,48?,49?,50?,51?,53?,54?,55+,56+,57-,58-,59+,60?,61+,62-,63?,64?,65?,66+,67+,68+,69-,70-,71-,72-,73+,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CG02 UGEXBAJLSHHLDI-PQTLAZGZSA-N MNXM24625 Galbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C73H133N2O26 -1 1454.8355 InChI=1S/C73H134N2O26/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(84)75-49(50(81)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-94-69-63(90)61(88)65(54(45-78)96-69)98-71-64(91)68(66(55(46-79)97-71)99-70-62(89)60(87)59(86)53(44-77)95-70)101-73(72(92)93)42-51(82)57(74-48(3)80)67(100-73)58(85)52(83)43-76/h38,40,49-55,57-71,76-79,81-83,85-91H,4-37,39,41-47H2,1-3H3,(H,74,80)(H,75,84)(H,92,93)/p-1/b40-38+/t49-,50+,51?,52+,53?,54?,55?,57+,58+,59-,60-,61+,62?,63?,64?,65+,66-,67?,68+,69+,70-,71-,73-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DC06 QXISLCAZZWQUHN-OJEMTWTRSA-M MNXM24626 (11E)-tetradecenol C14H28O 0 212.3715 InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-4,15H,2,5-14H2,1H3/b4-3+ CC\C=C\CCCCCCCCCCO metacyc:CPD-17811 YGHAIPJLMYTNAI-ONEGZZNKSA-N MNXM24627 Galalpha1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C72H130N2O32 0 1535.7968 InChI=1S/C72H130N2O32/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(81)41(74-48(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-95-68-59(92)56(89)62(46(36-78)101-68)102-71-60(93)65(52(85)44(34-76)98-71)105-67-49(73-40(4)80)64(104-69-57(90)54(87)50(83)39(3)96-69)63(47(37-79)100-67)103-72-61(94)66(53(86)45(35-77)99-72)106-70-58(91)55(88)51(84)43(33-75)97-70/h29,31,39,41-47,49-72,75-79,81,83-94H,5-28,30,32-38H2,1-4H3,(H,73,80)(H,74,82)/b31-29+/t39?,41-,42+,43?,44?,45?,46?,47?,49?,50+,51-,52-,53-,54?,55-,56+,57-,58?,59?,60?,61?,62+,63+,64+,65-,66-,67-,68+,69+,70+,71-,72-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CV01 DUKVURIPYMHPGF-OBORGSRNSA-N MNXM24628 Cyanidin 3-(6''-(Z)-caffeylsambubioside) C35H34O18 0 742.6337 InChI=1S/C35H34O18/c36-16-9-20(39)17-11-25(32(50-24(17)10-16)15-3-5-19(38)22(41)8-15)51-35-33(53-34-31(47)28(44)23(42)12-49-34)30(46)29(45)26(52-35)13-48-27(43)6-2-14-1-4-18(37)21(40)7-14/h1-11,23,26,28-31,33-35,42,44-47H,12-13H2,(H5-,36,37,38,39,40,41,43)/t23-,26?,28+,29-,30+,31?,33?,34+,35-/m1/s1 O[C@@H]1CO[C@@H](OC2[C@@H](O)[C@H](O)C(COC(=O)\C=C/c3ccc(O)c(O)c3)O[C@H]2Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)C(O)[C@H]1O lipidmaps:LMPK12010215 XGQPXBKBCOHIQI-KEKDAFQKSA-N MNXM24629 Galalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C88H157N3O38 0 1865.1855 InChI=1S/C88H157N3O38/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(102)91-51(52(101)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)48-116-84-72(112)70(110)78(59(47-98)123-84)126-88-74(114)80(65(105)55(43-94)120-88)128-83-61(89-49(3)99)67(107)76(57(45-96)121-83)124-86-73(113)79(64(104)54(42-93)118-86)127-82-62(90-50(4)100)68(108)77(58(46-97)122-82)125-87-75(115)81(66(106)56(44-95)119-87)129-85-71(111)69(109)63(103)53(41-92)117-85/h19-20,37,39,51-59,61-88,92-98,101,103-115H,5-18,21-36,38,40-48H2,1-4H3,(H,89,99)(H,90,100)(H,91,102)/b20-19-,39-37+/t51-,52+,53?,54?,55?,56?,57?,58?,59?,61?,62?,63-,64-,65-,66-,67+,68+,69-,70+,71?,72?,73?,74?,75?,76+,77+,78+,79-,80-,81-,82-,83-,84+,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BL07 NEJYTJASZQLUPQ-CSHKAHTQSA-N MNXM24630 4'-Hydroxy-3,7,3',5'-tetramethoxyflavone C19H18O7 0 358.342 InChI=1S/C19H18O7/c1-22-11-5-6-12-13(9-11)26-18(19(25-4)16(12)20)10-7-14(23-2)17(21)15(8-10)24-3/h5-9,21H,1-4H3 COc1ccc2c(c1)oc(-c1cc(OC)c(O)c(OC)c1)c(OC)c2=O lipidmaps:LMPK12111582 JPZRECLLDITGML-UHFFFAOYSA-N MNXM24631 3alpha,7alpha-Dihydroxy-5beta-chol-16-en-24-oic Acid C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h5,14-16,18-20,22,25-26H,4,6-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,18+,19+,20-,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)C1=CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010438 JWCVBRQHSRBFQY-HZGGBFQVSA-M MNXM24632 Galbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C66H123NO23 0 1298.6757 InChI=1S/C66H123NO23/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-50(73)67-44(45(72)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)43-83-63-57(80)54(77)60(48(41-70)86-63)88-65-58(81)55(78)61(49(42-71)87-65)89-66-59(82)62(52(75)47(40-69)85-66)90-64-56(79)53(76)51(74)46(39-68)84-64/h35,37,44-49,51-66,68-72,74-82H,3-34,36,38-43H2,1-2H3,(H,67,73)/b37-35+/t44-,45+,46?,47?,48?,49?,51-,52-,53-,54+,55+,56?,57?,58?,59?,60+,61-,62-,63+,64-,65-,66-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AO05 QJOBHXKKCQGWPX-AJBDHAQCSA-N MNXM24633 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C87H153N4O36 -1 1831.1515 InChI=1S/C87H154N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(104)91-53(54(101)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-116-83-72(111)71(110)75(60(47-96)120-83)122-84-73(112)79(69(108)59(46-95)119-84)125-82-65(90-52(5)100)77(68(107)58(45-94)118-82)124-85-74(113)80(76(61(48-97)121-85)123-81-64(89-51(4)99)70(109)67(106)57(44-93)117-81)127-87(86(114)115)42-55(102)63(88-50(3)98)78(126-87)66(105)56(103)43-92/h20-21,38,40,53-61,63-85,92-97,101-103,105-113H,6-19,22-37,39,41-49H2,1-5H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,114,115)/p-1/b21-20-,40-38+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65?,66+,67-,68+,69-,70+,71+,72?,73?,74?,75+,76-,77+,78?,79-,80+,81-,82-,83+,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DP07 OFTDAHKIOYQKPU-QOLKMMJKSA-M MNXM24634 9,10-dimethyl-octacosanoic acid C30H59O2 -1 451.7888 InChI=1S/C30H60O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-28(2)29(3)26-23-20-18-21-24-27-30(31)32/h28-29H,4-27H2,1-3H3,(H,31,32)/p-1 CCCCCCCCCCCCCCCCCCC(C)C(C)CCCCCCCC([O-])=O lipidmaps:LMFA01020234 VUKQWNTVHBAURS-UHFFFAOYSA-M MNXM24635 2-methyl-2-eicosenoic acid C21H39O2 -1 323.5337 InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(22)23/h19H,3-18H2,1-2H3,(H,22,23)/p-1/b20-19+ CCCCCCCCCCCCCCCCC\C=C(/C)C([O-])=O lipidmaps:LMFA01020136 DIXAYZJEZFMZEV-FMQUCBEESA-M MNXM24636 3beta,23S,25-dihydroxyvitamin D3 C27H44O3 0 416.6365 InChI=1S/C27H44O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22-,23+,24-,25+,27-/m1/s1 [H][C@@](C)(C[C@H](O)CC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@H](O)CCC1=C lipidmaps:LMST03020689 JVBPQHSRTHJMLM-VCAQAZSGSA-N MNXM24637 4E,8E-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h10-11,14-15H,2-9,12-13,16-17H2,1H3,(H,19,20)/p-1/b11-10+,15-14+ CCCCCCCCC\C=C\CC\C=C\CCC([O-])=O lipidmaps:LMFA01030315 ZUJRIJVETNXFEO-RICRECKTSA-M MNXM24638 1-(O-alpha-D-mannopyranosyl)-29-keto-(1,3R,31R)-dotriacontanetriol C38H74O9 0 674.9888 InChI=1S/C38H74O9/c1-31(40)29-33(42)26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-32(41)27-28-46-38-37(45)36(44)35(43)34(30-39)47-38/h31-32,34-41,43-45H,2-30H2,1H3/t31-,32-,34?,35-,36?,37-,38+/m1/s1 C[C@@H](O)CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O lipidmaps:LMFA13010031 JDZCCUPQBXSRFJ-UMSNNPMJSA-N MNXM24639 GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C78H141N3O28 0 1568.9574 InChI=1S/C78H141N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100-76-67(97)65(95)71(56(46-85)104-76)107-77-68(98)66(96)70(57(47-86)105-77)106-75-60(80-50(4)88)72(62(92)54(44-83)102-75)108-78-69(99)73(63(93)55(45-84)103-78)109-74-59(79-49(3)87)64(94)61(91)53(43-82)101-74/h19-20,39,41,51-57,59-78,82-86,89,91-99H,5-18,21-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b20-19-,41-39+/t51-,52+,53?,54?,55?,56?,57?,59?,60?,61+,62-,63-,64+,65+,66+,67?,68?,69?,70-,71+,72+,73-,74-,75-,76+,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AE08 FSOKBEOHWXJPEW-FCISOHHKSA-N MNXM24640 4'-Hydroxy-5,7-dimethoxy-4-phenylcoumarin C17H14O5 0 298.2901 InChI=1S/C17H14O5/c1-20-12-7-14(21-2)17-13(9-16(19)22-15(17)8-12)10-3-5-11(18)6-4-10/h3-9,18H,1-2H3 COc1cc(OC)c2c(cc(=O)oc2c1)-c1ccc(O)cc1 lipidmaps:LMPK12100047 ZCQHGWFKCJPSTB-UHFFFAOYSA-N MNXM24641 3R-hydroxy-tridecanoic acid C13H25O3 -1 229.3363 InChI=1S/C13H26O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h12,14H,2-11H2,1H3,(H,15,16)/p-1/t12-/m1/s1 CCCCCCCCCC[C@@H](O)CC([O-])=O lipidmaps:LMFA01050326 CWSNHZHHWHLJIM-GFCCVEGCSA-M MNXM24642 GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C104H183N5O53 0 2351.5675 InChI=1S/C104H183N5O53/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(124)109-52(53(123)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-143-99-82(138)80(136)90(62(45-118)153-99)158-103-84(140)92(72(128)57(40-113)149-103)160-97-67(107-50(5)121)78(134)89(61(44-117)151-97)157-104-86(142)94(161-98-68(108-51(6)122)77(133)88(60(43-116)152-98)156-101-83(139)91(71(127)56(39-112)147-101)159-96-65(105-48(3)119)75(131)69(125)54(37-110)145-96)74(130)63(154-104)47-144-95-66(106-49(4)120)76(132)87(59(42-115)150-95)155-102-85(141)93(73(129)58(41-114)148-102)162-100-81(137)79(135)70(126)55(38-111)146-100/h33,35,52-63,65-104,110-118,123,125-142H,7-32,34,36-47H2,1-6H3,(H,105,119)(H,106,120)(H,107,121)(H,108,122)(H,109,124)/b35-33+/t52-,53+,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68?,69+,70-,71-,72-,73-,74-,75+,76+,77+,78+,79-,80+,81?,82?,83?,84?,85?,86?,87+,88+,89+,90+,91-,92-,93-,94-,95+,96-,97-,98-,99+,100-,101-,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BP02 SGZSEMNXPYDMMN-IULWDRKNSA-N MNXM24643 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C110H192N6O57 0 2510.7075 InChI=1S/C110H192N6O57/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-55(131)54(116-66(132)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)46-152-105-87(148)85(146)91(64(45-125)163-105)165-107-88(149)96(79(140)61(42-122)160-107)170-103-71(115-53(8)130)94(77(138)60(41-121)158-103)167-109-90(151)97(171-104-70(114-52(7)129)93(76(137)59(40-120)159-104)166-108-89(150)95(78(139)62(43-123)161-108)169-101-67(111-49(4)126)82(143)73(134)56(37-117)156-101)81(142)65(164-109)47-153-100-69(113-51(6)128)92(75(136)58(39-119)155-100)168-110-99(173-106-86(147)84(145)72(133)48(3)154-106)98(80(141)63(44-124)162-110)172-102-68(112-50(5)127)83(144)74(135)57(38-118)157-102/h33,35,48,54-65,67-110,117-125,131,133-151H,9-32,34,36-47H2,1-8H3,(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,130)(H,116,132)/b35-33+/t48?,54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70?,71?,72+,73-,74-,75+,76+,77+,78-,79-,80-,81-,82+,83+,84?,85+,86-,87?,88?,89?,90?,91+,92+,93+,94+,95-,96-,97-,98-,99?,100+,101+,102-,103-,104-,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BL01 AQLAEWAWJVZLCM-TVMSCJSUSA-N MNXM24644 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C94H168N4O42 0 2026.3413 InChI=1S/C94H168N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-62(110)98-53(54(109)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-125-90-77(122)75(120)82(61(47-105)133-90)135-93-79(124)84(69(114)57(43-101)129-93)138-88-64(96-51(5)107)72(117)80(59(45-103)131-88)134-92-78(123)83(68(113)56(42-100)128-92)137-89-65(97-52(6)108)73(118)81(60(46-104)132-89)136-94-86(140-91-76(121)74(119)66(111)49(3)126-91)85(70(115)58(44-102)130-94)139-87-63(95-50(4)106)71(116)67(112)55(41-99)127-87/h37,39,49,53-61,63-94,99-105,109,111-124H,7-36,38,40-48H2,1-6H3,(H,95,106)(H,96,107)(H,97,108)(H,98,110)/b39-37+/t49?,53-,54+,55?,56?,57?,58?,59?,60?,61?,63?,64?,65?,66+,67-,68-,69-,70-,71+,72+,73+,74?,75+,76-,77?,78?,79?,80+,81+,82+,83-,84-,85-,86?,87+,88-,89-,90+,91+,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AQ04 DMFAEDOUXHVZMH-OZWYVUSXSA-N MNXM24645 16Z-octadecenoic acid C18H33O2 -1 281.454 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3H,4-17H2,1H3,(H,19,20)/p-1/b3-2- C\C=C/CCCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030292 DPUHOWDIWWPPIP-IHWYPQMZSA-M MNXM24646 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C101H176N5O51 -1 2276.4816 InChI=1S/C101H177N5O51/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(122)106-52(53(119)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-140-95-80(134)78(132)87(62(45-114)148-95)153-97-81(135)89(71(125)57(40-109)143-97)154-93-67(104-50(5)117)75(129)85(60(43-112)146-93)151-98-82(136)90(73(127)63(149-98)47-141-92-66(103-49(4)116)74(128)84(59(42-111)145-92)150-96-79(133)77(131)70(124)56(39-108)142-96)155-94-68(105-51(6)118)76(130)86(61(44-113)147-94)152-99-83(137)91(72(126)58(41-110)144-99)157-101(100(138)139)37-54(120)65(102-48(3)115)88(156-101)69(123)55(121)38-107/h33,35,52-63,65-99,107-114,119-121,123-137H,7-32,34,36-47H2,1-6H3,(H,102,115)(H,103,116)(H,104,117)(H,105,118)(H,106,122)(H,138,139)/p-1/b35-33+/t52-,53+,54?,55+,56?,57?,58?,59?,60?,61?,62?,63?,65+,66?,67?,68?,69+,70-,71-,72-,73-,74+,75+,76+,77-,78+,79?,80?,81?,82?,83?,84+,85+,86+,87+,88?,89-,90-,91-,92+,93-,94+,95+,96-,97-,98-,99-,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GC02 IGZKMHMIYIFCSX-QNAXWPCOSA-M MNXM24647 Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4(NeuGcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C97H166N5O48 -3 2170.3623 InChI=1S/C97H169N5O48/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-65(119)101-53(54(113)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)48-137-89-79(129)77(127)81(62(45-107)140-89)143-91-80(130)87(150-97(94(135)136)40-56(115)68(99-51(4)111)86(149-97)74(124)61(44-106)146-96(93(133)134)39-57(116)69(102-66(120)47-109)85(148-96)72(122)59(118)42-104)82(63(46-108)141-91)144-88-70(100-52(5)112)83(145-90-78(128)76(126)73(123)60(43-105)139-90)75(125)64(142-88)49-138-95(92(131)132)38-55(114)67(98-50(3)110)84(147-95)71(121)58(117)41-103/h34,36,53-64,67-91,103-109,113-118,121-130H,6-33,35,37-49H2,1-5H3,(H,98,110)(H,99,111)(H,100,112)(H,101,119)(H,102,120)(H,131,132)(H,133,134)(H,135,136)/p-3/b36-34+/t53-,54+,55?,56?,57?,58+,59+,60?,61+,62?,63?,64?,67+,68+,69+,70?,71+,72+,73-,74+,75-,76-,77+,78?,79?,80?,81+,82-,83+,84?,85?,86?,87+,88-,89+,90-,91-,95+,96+,97-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CF03 XWAGUEHCGFKIGW-MWCOWJMHSA-K MNXM24648 GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C96H172N4O42 0 2054.3945 InChI=1S/C96H172N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(112)100-55(56(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-127-92-78(123)76(121)83(62(48-106)135-92)137-95-79(124)86(70(115)58(44-102)131-95)141-90-66(98-53(5)109)74(119)82(61(47-105)133-90)136-94-80(125)88(72(117)59(45-103)130-94)142-91-67(99-54(6)110)85(139-93-77(122)75(120)68(113)51(3)128-93)84(63(49-107)134-91)138-96-81(126)87(71(116)60(46-104)132-96)140-89-65(97-52(4)108)73(118)69(114)57(43-101)129-89/h39,41,51,55-63,65-96,101-107,111,113-126H,7-38,40,42-50H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/b41-39+/t51?,55-,56+,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68+,69+,70-,71-,72-,73+,74+,75?,76+,77-,78?,79?,80?,81?,82+,83+,84+,85+,86-,87-,88-,89-,90-,91-,92+,93+,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BH05 SANLEBWYRNYHGO-JTOJYNIESA-N MNXM24649 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C80H143N3O37 0 1738.9893 InChI=1S/C80H143N3O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(92)44(83-52(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-107-76-65(104)62(101)68(50(38-88)113-76)115-78-66(105)63(102)69(51(39-89)114-78)116-79-67(106)71(58(97)48(36-86)111-79)118-75-54(82-43(5)91)70(57(96)47(35-85)110-75)117-80-73(120-77-64(103)61(100)55(94)41(3)108-77)72(59(98)49(37-87)112-80)119-74-53(81-42(4)90)60(99)56(95)46(34-84)109-74/h30,32,41,44-51,53-80,84-89,92,94-106H,6-29,31,33-40H2,1-5H3,(H,81,90)(H,82,91)(H,83,93)/b32-30+/t41?,44-,45+,46?,47?,48?,49?,50?,51?,53?,54?,55+,56-,57-,58-,59-,60+,61?,62+,63+,64-,65?,66?,67?,68+,69-,70+,71-,72-,73?,74+,75-,76+,77+,78-,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AJ01 JDGGHBQKYTZEHQ-ITVBVKDASA-N MNXM24650 5,7,3'-Trihydroxy-8,4'-dimethoxyisoflavone C17H13O7 -1 329.2815 InChI=1S/C17H14O7/c1-22-13-4-3-8(5-10(13)18)9-7-24-17-14(15(9)21)11(19)6-12(20)16(17)23-2/h3-7,18-20H,1-2H3/p-1 COc1ccc(cc1O)-c1coc2c(OC)c([O-])cc(O)c2c1=O lipidmaps:LMPK12050434 GWHLXSNSYSNMEV-UHFFFAOYSA-M MNXM24652 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C68H123N3O28 0 1430.7075 InChI=1S/C68H123N3O28/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(79)41(71-48(80)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-90-66-57(87)55(85)60(46(36-75)94-66)96-67-58(88)56(86)61(47(37-76)95-67)97-68-59(89)63(53(83)45(35-74)93-68)99-65-50(70-40(4)78)62(52(82)44(34-73)92-65)98-64-49(69-39(3)77)54(84)51(81)43(33-72)91-64/h29,31,41-47,49-68,72-76,79,81-89H,5-28,30,32-38H2,1-4H3,(H,69,77)(H,70,78)(H,71,80)/b31-29+/t41-,42+,43?,44?,45?,46?,47?,49?,50?,51-,52-,53-,54+,55+,56+,57?,58?,59?,60+,61-,62+,63-,64+,65-,66+,67-,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AC01 BHTMIGPCHPIMEB-QUCDATDHSA-N MNXM24653 2-methyl-tetradecanoic acid C15H29O2 -1 241.3901 InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1 CCCCCCCCCCCCC(C)C([O-])=O lipidmaps:LMFA01020091 BWCZFWIRIAYLHO-UHFFFAOYSA-M MNXM24654 Malvidin 3-(6''-acetylglucoside)-5-glucoside C31H36O18 0 696.6067 InChI=1S/C31H36O18/c1-11(33)44-10-21-24(37)26(39)28(41)31(49-21)47-19-8-14-15(45-29(19)12-4-17(42-2)22(35)18(5-12)43-3)6-13(34)7-16(14)46-30-27(40)25(38)23(36)20(9-32)48-30/h4-8,20-21,23-28,30-32,36-41H,9-10H2,1-3H3,(H-,34,35)/t20?,21?,23-,24-,25+,26?,27?,28?,30-,31-/m1/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2cc1O[C@@H]1OC(COC(C)=O)[C@@H](O)C(O)C1O lipidmaps:LMPK12010387 CXOWDWWWNNFRII-HPYLGJNRSA-N MNXM24655 3R-hydroxy-5Z-dodecenoic acid C12H21O3 -1 213.2939 InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h7-8,11,13H,2-6,9-10H2,1H3,(H,14,15)/p-1/b8-7-/t11-/m1/s1 CCCCCC\C=C/C[C@@H](O)CC([O-])=O lipidmaps:LMFA01050254 GZUALOWLHSCENG-SKVAFPRGSA-M MNXM24656 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C103H178N5O47 -3 2238.5224 InChI=1S/C103H181N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(126)108-60(61(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-142-95-83(133)82(132)86(70(53-114)145-95)147-97-85(135)93(155-103(100(140)141)47-63(122)74(105-57(4)117)90(152-103)78(128)66(125)49-110)87(71(54-115)146-97)148-94-76(107-59(6)119)88(79(129)67(50-111)143-94)149-96-84(134)92(80(130)68(51-112)144-96)154-102(99(138)139)46-64(123)75(106-58(5)118)91(153-102)81(131)69(52-113)150-101(98(136)137)45-62(121)73(104-56(3)116)89(151-101)77(127)65(124)48-109/h41,43,60-71,73-97,109-115,120-125,127-135H,7-40,42,44-55H2,1-6H3,(H,104,116)(H,105,117)(H,106,118)(H,107,119)(H,108,126)(H,136,137)(H,138,139)(H,140,141)/p-3/b43-41+/t60-,61+,62?,63?,64?,65+,66+,67?,68?,69+,70?,71?,73+,74+,75+,76?,77+,78+,79-,80-,81+,82+,83?,84?,85?,86+,87-,88+,89?,90?,91?,92-,93+,94-,95+,96-,97-,101+,102-,103-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AW06 AMRZHSCCIRNNLZ-CURRWDAPSA-K MNXM24657 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0504BT00 MNXM24658 2',4',4''-Trihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']dihydrochalcone C21H24O5 0 356.4123 InChI=1S/C21H24O5/c1-12-18(24)16(14(22)10-9-13-7-5-4-6-8-13)20-17(19(12)25)15(23)11-21(2,3)26-20/h4-8,15,23-25H,9-11H2,1-3H3/t15-/m1/s1 Cc1c(O)c2[C@H](O)CC(C)(C)Oc2c(C(=O)CCc2ccccc2)c1O lipidmaps:LMPK12120497 XEMFSBOBBNFLGA-OAHLLOKOSA-N MNXM24659 11-hydroxy-5E,8Z,12Z,14Z-eicosatetraenoic acid C20H31O3 -1 319.4589 InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b9-6+,10-7-,14-11-,16-13- CCCCC\C=C/C=C\C(O)C\C=C/C\C=C\CCCC([O-])=O lipidmaps:LMFA03060062 GCZRCCHPLVMMJE-IITLTHAWSA-M MNXM24660 9-Octadecene-12,14,16-triynoic acid C18H25O2 -1 273.3904 InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-3,8,11-17H2,1H3,(H,19,20)/p-1/b10-9+ CCCC#CC#CC\C=C\CCCCCCCC([O-])=O lipidmaps:LMFA01030740 FCCQJXSEMADYEB-MDZDMXLPSA-M MNXM24661 KDNalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C69H123N2O31 -1 1476.7103 InChI=1S/C69H124N2O31/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-41(77)40(71-48(80)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)37-93-65-58(89)56(87)61(46(36-75)97-65)100-67-59(90)62(53(84)44(34-73)95-67)101-64-49(70-39(3)76)54(85)60(45(35-74)96-64)99-66-57(88)55(86)52(83)47(98-66)38-94-69(68(91)92)32-42(78)50(81)63(102-69)51(82)43(79)33-72/h28,30,40-47,49-67,72-75,77-79,81-90H,4-27,29,31-38H2,1-3H3,(H,70,76)(H,71,80)(H,91,92)/p-1/b30-28+/t40-,41+,42?,43+,44?,45?,46?,47?,49?,50+,51+,52-,53-,54+,55-,56+,57?,58?,59?,60+,61+,62-,63?,64-,65+,66-,67-,69+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GG01 VQNVAUQKNDWUNE-YQKMVLHMSA-M MNXM24662 Fucalpha1-3GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C90H163N3O36 0 1863.2557 InChI=1S/C90H163N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-62(102)93-55(56(101)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)50-116-86-75(113)72(110)78(60(48-97)123-86)124-89-76(114)82(68(106)58(46-95)120-89)129-85-64(92-54(6)100)81(79(61(49-98)122-85)125-87-73(111)70(108)65(103)51(3)117-87)127-90-77(115)83(69(107)59(47-96)121-90)128-84-63(91-53(5)99)80(67(105)57(45-94)119-84)126-88-74(112)71(109)66(104)52(4)118-88/h41,43,51-52,55-61,63-90,94-98,101,103-115H,7-40,42,44-50H2,1-6H3,(H,91,99)(H,92,100)(H,93,102)/b43-41+/t51?,52?,55-,56+,57?,58?,59?,60?,61?,63?,64?,65+,66+,67+,68-,69-,70?,71?,72+,73-,74-,75?,76?,77?,78+,79+,80+,81+,82-,83-,84-,85-,86+,87+,88+,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AS06 OGITVPAEQWFDRN-SUZUUGRPSA-N MNXM24663 Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C93H163N4O42 -1 2009.2915 InChI=1S/C93H164N4O42/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-63(111)96-53(54(108)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)50-126-88-76(121)73(118)80(60(46-102)130-88)134-90-77(122)74(119)79(61(47-103)131-90)133-86-66(94-51(3)106)83(71(116)58(44-100)127-86)137-91-78(123)85(139-93(92(124)125)41-55(109)65(97-64(112)49-105)84(138-93)68(113)56(110)42-98)81(62(48-104)132-91)135-87-67(95-52(4)107)82(70(115)59(45-101)128-87)136-89-75(120)72(117)69(114)57(43-99)129-89/h19-20,37,39,53-62,65-91,98-105,108-110,113-123H,5-18,21-36,38,40-50H2,1-4H3,(H,94,106)(H,95,107)(H,96,111)(H,97,112)(H,124,125)/p-1/b20-19-,39-37+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,62?,65+,66?,67?,68+,69-,70-,71-,72-,73+,74+,75?,76?,77?,78?,79-,80+,81-,82+,83+,84?,85+,86-,87-,88+,89-,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CR07 QMUPLYPERQHKBJ-GREVQOJLSA-M MNXM24664 2beta,3alpha,7alpha,12alpha-Tetrahydroxy-5alpha-cholan-24-oic Acid C24H39O6 -1 423.5634 InChI=1S/C24H40O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/p-1/t12-,13-,14-,15+,16+,17+,18-,19+,20+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010294 IMMADCCLTPCOKH-GCHHHJBESA-M MNXM24665 5,7,4'-Trihydroxyflavanone 7-sulfate C15H11O8S -1 351.309 InChI=1S/C15H12O8S/c16-9-3-1-8(2-4-9)13-7-12(18)15-11(17)5-10(6-14(15)22-13)23-24(19,20)21/h1-6,13,16-17H,7H2,(H,19,20,21)/p-1 Oc1ccc(cc1)C1CC(=O)c2c(O)cc(OS([O-])(=O)=O)cc2O1 lipidmaps:LMPK12140327 LCXKYLMSILXZFG-UHFFFAOYSA-M MNXM24666 3-Hydroxy-7,8,4'-trimethoxyflavone C18H16O6 0 328.316 InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)16-15(20)14(19)12-8-9-13(22-2)18(23-3)17(12)24-16/h4-9,20H,1-3H3 COc1ccc(cc1)-c1oc2c(OC)c(OC)ccc2c(=O)c1O lipidmaps:LMPK12111604 XTFPORCSCKBAHV-UHFFFAOYSA-N MNXM24667 7-Prenyloxy-8-methoxy-3',4'-methylenedioxyisoflavone C22H20O6 0 380.3906 InChI=1S/C22H20O6/c1-13(2)8-9-25-18-7-5-15-20(23)16(11-26-21(15)22(18)24-3)14-4-6-17-19(10-14)28-12-27-17/h4-8,10-11H,9,12H2,1-3H3 COc1c(OCC=C(C)C)ccc2c1occ(-c1ccc3OCOc3c1)c2=O lipidmaps:LMPK12050138 ALIAPFPESXJZKP-UHFFFAOYSA-N MNXM24668 Fucalpha1-3GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C95H167N4O40 -1 2005.3458 InChI=1S/C95H168N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(112)99-57(58(109)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-126-90-78(121)76(119)81(64(50-104)131-90)133-93-80(123)87(139-95(94(124)125)45-59(110)67(96-54(4)106)85(138-95)71(114)60(111)46-100)82(65(51-105)132-93)134-88-68(97-55(5)107)84(73(116)61(47-101)128-88)136-92-79(122)86(74(117)63(49-103)130-92)137-89-69(98-56(6)108)83(72(115)62(48-102)129-89)135-91-77(120)75(118)70(113)53(3)127-91/h21-22,41,43,53,57-65,67-93,100-105,109-111,113-123H,7-20,23-40,42,44-52H2,1-6H3,(H,96,106)(H,97,107)(H,98,108)(H,99,112)(H,124,125)/p-1/b22-21-,43-41+/t53?,57-,58+,59?,60+,61?,62?,63?,64?,65?,67+,68?,69?,70+,71+,72-,73-,74-,75?,76+,77-,78?,79?,80?,81+,82-,83+,84+,85?,86-,87+,88-,89-,90+,91+,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CZ08 PGMCLFKSSOAJOB-BDMVLJCGSA-M MNXM24669 12alpha-Hydroxy-3-oxochola-1,4,6-trien-24-oic Acid C24H31O4 -1 383.5011 InChI=1S/C24H32O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,10-12,14,17-21,26H,4,7-9,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)C=C[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010393 QYQCKFVENAKYDR-QUPGBHKMSA-M MNXM24670 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C98H169N5O51 -2 2233.3945 InChI=1S/C98H171N5O51/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-62(121)101-50(51(116)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)47-139-91-76(131)75(130)81(60(43-110)144-91)147-94-79(134)88(154-98(96(137)138)36-53(118)66(103-64(123)46-113)85(152-98)70(125)55(120)38-105)82(61(44-111)145-94)148-90-68(100-49(4)115)83(71(126)56(39-106)140-90)149-92-77(132)86(72(127)57(40-107)141-92)150-89-67(99-48(3)114)74(129)80(59(42-109)143-89)146-93-78(133)87(73(128)58(41-108)142-93)153-97(95(135)136)35-52(117)65(102-63(122)45-112)84(151-97)69(124)54(119)37-104/h31,33,50-61,65-94,104-113,116-120,124-134H,5-30,32,34-47H2,1-4H3,(H,99,114)(H,100,115)(H,101,121)(H,102,122)(H,103,123)(H,135,136)(H,137,138)/p-2/b33-31+/t50-,51+,52?,53?,54+,55+,56?,57?,58?,59?,60?,61?,65+,66+,67?,68?,69+,70+,71-,72-,73-,74+,75+,76?,77?,78?,79?,80+,81+,82-,83+,84?,85?,86-,87-,88+,89-,90-,91+,92-,93-,94-,97-,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(=O)CO)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BQ02 CUXNCMVPCAJUNM-HGVKATLCSA-L MNXM24671 19-methyl-5E,9E-eicosadienoic acid C21H37O2 -1 321.5178 InChI=1S/C21H38O2/c1-20(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21(22)23/h3,5,11,13,20H,4,6-10,12,14-19H2,1-2H3,(H,22,23)/p-1/b5-3+,13-11+ CC(C)CCCCCCCC\C=C\CC\C=C\CCCC([O-])=O lipidmaps:LMFA01020224 UZWGJGWPRAVRBC-SDGZKQAHSA-M MNXM24672 Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C116H203N5O58 0 2595.8517 InChI=1S/C116H203N5O58/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-72(137)121-59(60(136)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-158-110-92(153)89(150)101(70(52-131)169-110)175-115-94(155)103(80(141)64(46-125)164-115)177-108-75(119-57(5)134)86(147)100(69(51-130)167-108)174-116-96(157)105(82(143)71(170-116)54-159-106-73(117-55(3)132)83(144)97(66(48-127)165-106)172-114-95(156)104(81(142)65(47-126)163-114)179-112-91(152)88(149)78(139)62(44-123)161-112)178-109-76(120-58(6)135)85(146)99(68(50-129)168-109)173-113-93(154)102(79(140)63(45-124)162-113)176-107-74(118-56(4)133)84(145)98(67(49-128)166-107)171-111-90(151)87(148)77(138)61(43-122)160-111/h21-22,39,41,59-71,73-116,122-131,136,138-157H,7-20,23-38,40,42-54H2,1-6H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,137)/b22-21-,41-39+/t59-,60+,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87-,88-,89+,90?,91?,92?,93?,94?,95?,96?,97+,98+,99+,100+,101+,102-,103-,104-,105-,106+,107-,108-,109-,110+,111-,112-,113-,114-,115-,116-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BQ07 VDRXLXAPZZWFTI-ATVPQRJNSA-N MNXM24673 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C95H166N5O46 -1 2114.341 InChI=1S/C95H167N5O46/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(115)100-51(52(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-131-90-76(125)75(124)82(60(44-107)138-90)142-91-77(126)84(69(118)56(40-103)134-91)143-88-65(98-49(5)110)73(122)80(58(42-105)136-88)140-92-78(127)85(71(120)61(139-92)46-132-87-64(97-48(4)109)72(121)68(117)55(39-102)133-87)144-89-66(99-50(6)111)74(123)81(59(43-106)137-89)141-93-79(128)86(70(119)57(41-104)135-93)146-95(94(129)130)37-53(113)63(96-47(3)108)83(145-95)67(116)54(114)38-101/h33,35,51-61,63-93,101-107,112-114,116-128H,7-32,34,36-46H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,115)(H,129,130)/p-1/b35-33+/t51-,52+,53?,54+,55?,56?,57?,58?,59?,60?,61?,63+,64?,65?,66?,67+,68+,69-,70-,71-,72+,73+,74+,75+,76?,77?,78?,79?,80+,81+,82+,83?,84-,85-,86-,87+,88-,89-,90+,91-,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EY02 BBFCUPYISQMPMD-XFBKWMNNSA-M MNXM24674 GalNAcbeta1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C76H138N2O28 0 1527.9055 InChI=1S/C76H138N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-73-64(93)62(91)68(54(45-82)101-73)103-74-65(94)63(92)69(55(46-83)102-74)104-75-67(96)71(60(89)53(44-81)99-75)106-76-66(95)70(59(88)52(43-80)100-76)105-72-57(77-48(3)84)61(90)58(87)51(42-79)98-72/h18-19,38,40,49-55,57-76,79-83,85,87-96H,4-17,20-37,39,41-47H2,1-3H3,(H,77,84)(H,78,86)/b19-18-,40-38+/t49-,50+,51?,52?,53?,54?,55?,57?,58-,59-,60-,61+,62+,63+,64?,65?,66?,67?,68+,69-,70-,71-,72-,73+,74-,75-,76+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AP08 WUIIMVMINWQHFJ-NIJKLNOWSA-N MNXM24675 GalNAcbeta1-4Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C81H143N4O36 -1 1749.0079 InChI=1S/C81H144N4O36/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(98)85-47(48(95)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-110-77-66(105)64(103)70(53(40-89)113-77)117-79-68(107)74(121-81(80(108)109)36-49(96)57(82-44(3)92)73(120-81)60(99)50(97)37-86)71(55(42-91)115-79)118-76-59(84-46(5)94)72(62(101)52(39-88)112-76)119-78-67(106)65(104)69(54(41-90)114-78)116-75-58(83-45(4)93)63(102)61(100)51(38-87)111-75/h32,34,47-55,57-79,86-91,95-97,99-107H,6-31,33,35-43H2,1-5H3,(H,82,92)(H,83,93)(H,84,94)(H,85,98)(H,108,109)/p-1/b34-32+/t47-,48+,49?,50+,51?,52?,53?,54?,55?,57+,58?,59?,60+,61-,62-,63+,64+,65+,66?,67?,68?,69-,70+,71-,72+,73?,74+,75-,76-,77+,78-,79-,81-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BC02 MZKUKQCWDWNZTK-BLJANGOQSA-M MNXM24676 6beta,7beta-Dihydroxy-5beta-cholan-24-oic Acid C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(7-10-19(25)26)15-8-9-16-20-17(11-13-24(15,16)3)23(2)12-5-4-6-18(23)21(27)22(20)28/h14-18,20-22,27-28H,4-13H2,1-3H3,(H,25,26)/p-1/t14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010353 HVAWCRJIBNFWOY-WWLVQRPDSA-M MNXM24677 3beta,7beta-Dihydroxy-12-oxo-5alpha-cholan-24-oic Acid C24H37O5 -1 405.5481 InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15+,16-,17+,18+,19+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010183 MIHNUBCEFJLAGN-WQAFVPQTSA-M MNXM24678 7Z,11Z-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8,11-12H,2-6,9-10,13-17H2,1H3,(H,19,20)/p-1/b8-7-,12-11- CCCCCC\C=C/CC\C=C/CCCCCC([O-])=O lipidmaps:LMFA01030335 GCADTFSRGKGSJO-MQEUWQHPSA-M MNXM24679 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(Fucalpha1-3GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601DX00 MNXM24680 Fucalpha1-3GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C93H163N4O40 -1 1977.2927 InChI=1S/C93H164N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(110)97-55(56(107)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-124-88-76(119)74(117)79(62(48-102)129-88)131-91-78(121)85(137-93(92(122)123)43-57(108)65(94-52(4)104)83(136-93)69(112)58(109)44-98)80(63(49-103)130-91)132-86-66(95-53(5)105)82(71(114)59(45-99)126-86)134-90-77(120)84(72(115)61(47-101)128-90)135-87-67(96-54(6)106)81(70(113)60(46-100)127-87)133-89-75(118)73(116)68(111)51(3)125-89/h21-22,39,41,51,55-63,65-91,98-103,107-109,111-121H,7-20,23-38,40,42-50H2,1-6H3,(H,94,104)(H,95,105)(H,96,106)(H,97,110)(H,122,123)/p-1/b22-21-,41-39+/t51?,55-,56+,57?,58+,59?,60?,61?,62?,63?,65+,66?,67?,68+,69+,70+,71-,72-,73?,74+,75-,76?,77?,78?,79+,80-,81+,82+,83?,84-,85+,86-,87-,88+,89+,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BT07 LFLBZDHPKZQBJH-QOIJYVGESA-M MNXM24681 7-Oxo-5alpha-cholan-24-oic Acid C24H37O3 -1 373.5493 InChI=1S/C24H38O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-19,22H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17-,18+,19+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010270 ZKGCEXPUCJDWMB-YNIOQRCUSA-M MNXM24682 6,3',4'-Trimethoxyflavanone C18H18O5 0 314.3325 InChI=1S/C18H18O5/c1-20-12-5-7-15-13(9-12)14(19)10-17(23-15)11-4-6-16(21-2)18(8-11)22-3/h4-9,17H,10H2,1-3H3 COc1ccc2OC(CC(=O)c2c1)c1ccc(OC)c(OC)c1 lipidmaps:LMPK12140105 KYRMOZFTJMQBFZ-UHFFFAOYSA-N MNXM24683 5-Hydroxy-2',3',7,8-tetramethoxyflavone C19H18O7 0 358.342 InChI=1S/C19H18O7/c1-22-13-7-5-6-10(17(13)24-3)14-8-11(20)16-12(21)9-15(23-2)18(25-4)19(16)26-14/h5-9,21H,1-4H3 COc1cccc(-c2cc(=O)c3c(O)cc(OC)c(OC)c3o2)c1OC lipidmaps:LMPK12111317 BOWQAZJBVPUOQA-UHFFFAOYSA-N MNXM24684 15E-octadecenoic acid C18H33O2 -1 281.454 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4H,2,5-17H2,1H3,(H,19,20)/p-1/b4-3+ CC\C=C\CCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030080 KSIKGJKZYDOVFA-ONEGZZNKSA-M MNXM24685 5,7-Dihydroxy-8,3',4',5'-tetramethoxyflavone C19H17O8 -1 373.334 InChI=1S/C19H18O8/c1-23-14-5-9(6-15(24-2)18(14)26-4)13-8-11(21)16-10(20)7-12(22)17(25-3)19(16)27-13/h5-8,20,22H,1-4H3/p-1 COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc([O-])c(OC)c2o1 lipidmaps:LMPK12111415 ZMFBCRNURMVYEI-UHFFFAOYSA-M MNXM24686 Galbeta1-3GalNAcbeta1-4Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C74H134N2O28 0 1499.8524 InChI=1S/C74H134N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-63(92)59(88)67(51(42-79)98-71)102-74-65(94)61(90)68(53(44-81)100-74)103-73-64(93)60(89)66(52(43-80)99-73)101-70-55(75-46(3)82)69(57(86)50(41-78)96-70)104-72-62(91)58(87)56(85)49(40-77)97-72/h18-19,36,38,47-53,55-74,77-81,83,85-94H,4-17,20-35,37,39-45H2,1-3H3,(H,75,82)(H,76,84)/b19-18-,38-36+/t47-,48+,49?,50?,51?,52?,53?,55?,56-,57-,58-,59+,60+,61+,62?,63?,64?,65?,66-,67+,68-,69+,70-,71+,72-,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BK07 VZFSERZRDWAPPA-IASYZIONSA-N MNXM24687 Galalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C96H170N4O48 0 2148.375 InChI=1S/C96H170N4O48/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(114)100-49(50(113)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-131-91-75(126)73(124)83(59(44-109)140-91)144-96-78(129)86(67(118)54(39-104)136-96)147-90-62(98-47(4)111)70(121)81(57(42-107)138-90)142-94-76(127)84(65(116)52(37-102)134-94)145-88-61(97-46(3)110)69(120)80(56(41-106)137-88)141-93-77(128)85(66(117)53(38-103)133-93)146-89-63(99-48(5)112)71(122)82(58(43-108)139-89)143-95-79(130)87(68(119)55(40-105)135-95)148-92-74(125)72(123)64(115)51(36-101)132-92/h32,34,49-59,61-96,101-109,113,115-130H,6-31,33,35-45H2,1-5H3,(H,97,110)(H,98,111)(H,99,112)(H,100,114)/b34-32+/t49-,50+,51?,52?,53?,54?,55?,56?,57?,58?,59?,61?,62?,63?,64-,65-,66-,67-,68-,69+,70+,71+,72-,73+,74?,75?,76?,77?,78?,79?,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91+,92+,93-,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BV02 WVVJCLNGNWYECS-QXAZHFSDSA-N MNXM24688 6, 8-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h10-13H,2-9,14-17H2,1H3,(H,19,20)/p-1/b11-10+,13-12+ CCCCCCCCC\C=C\C=C\CCCCC([O-])=O lipidmaps:LMFA01030114 CNKMVAJDUBKHMS-AQASXUMVSA-M MNXM24689 3-hydroxy-pentadecanoic acid C15H29O3 -1 257.3895 InChI=1S/C15H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h14,16H,2-13H2,1H3,(H,17,18)/p-1 CCCCCCCCCCCCC(O)CC([O-])=O lipidmaps:LMFA01050183 ATMSEJBABXCWDW-UHFFFAOYSA-M MNXM24690 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C102H182N4O47 0 2216.5351 InChI=1S/C102H182N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(119)106-56(57(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-136-97-82(132)80(130)89(65(50-114)145-97)148-101-85(135)92(74(124)61(46-110)140-101)152-95-68(104-54(5)116)76(126)87(63(48-112)143-95)146-99-83(133)90(72(122)59(44-108)138-99)150-94-67(103-53(4)115)75(125)86(62(47-111)142-94)147-100-84(134)91(73(123)60(45-109)139-100)151-96-69(105-55(6)117)77(127)88(64(49-113)144-96)149-102-93(79(129)71(121)58(43-107)141-102)153-98-81(131)78(128)70(120)52(3)137-98/h39,41,52,56-65,67-102,107-114,118,120-135H,7-38,40,42-51H2,1-6H3,(H,103,115)(H,104,116)(H,105,117)(H,106,119)/b41-39+/t52?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70+,71-,72-,73-,74-,75+,76+,77+,78?,79-,80+,81-,82?,83?,84?,85?,86+,87+,88+,89+,90-,91-,92-,93?,94-,95-,96-,97+,98+,99-,100-,101-,102-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CS05 JXJMVBZBRIEIKY-KDHWPWEHSA-N MNXM24691 GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C76H137N3O28 0 1540.9043 InChI=1S/C76H137N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(88)79-49(50(87)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-98-74-65(95)64(94)68(54(44-83)102-74)104-76-67(97)71(69(55(45-84)103-76)105-72-57(77-47(3)85)62(92)59(89)51(41-80)99-72)107-75-66(96)70(61(91)53(43-82)101-75)106-73-58(78-48(4)86)63(93)60(90)52(42-81)100-73/h19-20,37,39,49-55,57-76,80-84,87,89-97H,5-18,21-36,38,40-46H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b20-19-,39-37+/t49-,50+,51?,52?,53?,54?,55?,57?,58?,59-,60+,61-,62+,63+,64+,65?,66?,67?,68+,69-,70-,71+,72-,73-,74+,75+,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DP07 PIODVRILZGQPOU-RTRUGHCLSA-N MNXM24692 Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C54H101NO18 0 1052.3756 InChI=1S/C54H101NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)45(63)50(40(34-57)70-52)73-54-49(67)46(64)51(41(35-58)71-54)72-53-47(65)44(62)43(61)39(33-56)69-53/h29,31,37-41,43-54,56-59,61-67H,3-28,30,32-36H2,1-2H3,(H,55,60)/b31-29+/t37-,38+,39?,40?,41?,43-,44-,45+,46+,47?,48?,49?,50+,51-,52+,53-,54-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AA02 KWGVNZWSEWAOMI-DZRZGULGSA-N MNXM24693 6-Hydroxyrotenone C23H22O7 0 410.4166 InChI=1S/C23H22O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15,19,22-23,25H,1,8H2,2-4H3 COc1cc2OC(O)C3Oc4c5CC(Oc5ccc4C(=O)C3c2cc1OC)C(C)=C lipidmaps:LMPK12060030 OFLJOIFZMITSOL-UHFFFAOYSA-N MNXM24694 Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505AV00 MNXM24695 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C110H194N4O55 0 2452.7112 InChI=1S/C110H194N4O55/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-66(127)114-56(57(126)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)49-148-103-86(144)81(139)90(62(45-119)159-103)160-108-87(145)97(74(132)59(42-116)153-108)167-101-68(112-54(7)124)95(165-105-83(141)78(136)71(129)51(4)150-105)92(64(47-121)157-101)162-110-89(147)99(76(134)61(44-118)155-110)169-102-69(113-55(8)125)96(166-106-84(142)79(137)72(130)52(5)151-106)93(65(48-122)158-102)163-109-88(146)98(75(133)60(43-117)154-109)168-100-67(111-53(6)123)94(164-104-82(140)77(135)70(128)50(3)149-104)91(63(46-120)156-100)161-107-85(143)80(138)73(131)58(41-115)152-107/h37,39,50-52,56-65,67-110,115-122,126,128-147H,9-36,38,40-49H2,1-8H3,(H,111,123)(H,112,124)(H,113,125)(H,114,127)/b39-37+/t50?,51?,52?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70+,71+,72+,73-,74-,75-,76-,77?,78?,79?,80-,81+,82-,83-,84-,85?,86?,87?,88?,89?,90+,91+,92+,93+,94+,95+,96+,97-,98-,99-,100-,101-,102-,103+,104+,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BB03 DUCRCXNWJWDFFU-YVESHMHYSA-N MNXM24696 2E,8E-Undecadiene-4,6-diynoic acid C11H9O2 -1 173.1885 InChI=1S/C11H10O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h3-4,9-10H,2H2,1H3,(H,12,13)/p-1/b4-3+,10-9+ CC\C=C\C#CC#C\C=C\C([O-])=O lipidmaps:LMFA01030751 SESVVWQTIKATCE-SCPMJEMWSA-M MNXM24697 5alpha-Cholestane-3alpha,7alpha,12alpha,25-tetrol C27H48O4 0 436.6676 InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17-,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030031 NTIXPPFPXLYJCT-SWXWTCIYSA-N MNXM24698 NeuAcalpha2-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C93H165N4O41 -1 1995.3079 InChI=1S/C93H166N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(111)97-54(55(108)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-125-88-75(119)74(118)80(63(49-104)131-88)133-90-76(120)83(70(114)59(45-100)128-90)135-86-66(95-52(4)106)73(117)79(62(48-103)130-86)132-89-77(121)84(71(115)60(46-101)127-89)136-87-67(96-53(5)107)81(69(113)58(44-99)126-87)134-91-78(122)85(72(116)61(47-102)129-91)138-93(92(123)124)42-56(109)65(94-51(3)105)82(137-93)68(112)57(110)43-98/h38,40,54-63,65-91,98-104,108-110,112-122H,6-37,39,41-50H2,1-5H3,(H,94,105)(H,95,106)(H,96,107)(H,97,111)(H,123,124)/p-1/b40-38+/t54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,65+,66?,67?,68+,69+,70-,71-,72-,73+,74+,75?,76?,77?,78?,79+,80+,81+,82?,83-,84-,85-,86-,87-,88+,89-,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EL05 LUKWACNQCZXEJK-QUOXXZFASA-M MNXM24699 8Z-eicosenoic acid C20H37O2 -1 309.5071 InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-13H,2-11,14-19H2,1H3,(H,21,22)/p-1/b13-12- CCCCCCCCCCC\C=C/CCCCCCC([O-])=O lipidmaps:LMFA01030372 INLBKXOFAJTNKG-SEYXRHQNSA-M MNXM24700 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C106H187N5O48 0 2299.6237 InChI=1S/C106H187N5O48/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(125)111-59(60(124)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-142-102-87(138)85(136)91(68(52-119)151-102)153-104-88(139)96(81(132)66(50-117)149-104)158-100-74(110-58(6)123)94(79(130)65(49-116)146-100)156-106-90(141)97(82(133)69(152-106)54-143-98-72(108-56(4)121)92(77(128)63(47-114)144-98)154-103-86(137)84(135)76(127)62(46-113)148-103)159-101-73(109-57(5)122)93(78(129)64(48-115)147-101)155-105-89(140)95(80(131)67(51-118)150-105)157-99-71(107-55(3)120)83(134)75(126)61(45-112)145-99/h21-22,41,43,59-69,71-106,112-119,124,126-141H,7-20,23-40,42,44-54H2,1-6H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,125)/b22-21-,43-41+/t59-,60+,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75-,76-,77+,78+,79+,80-,81-,82-,83+,84-,85+,86?,87?,88?,89?,90?,91+,92+,93+,94+,95-,96-,97-,98+,99+,100-,101-,102+,103-,104-,105-,106-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BI08 SKCRYQXZBWASMY-NNDNNGERSA-N MNXM24701 GalNAcbeta1-3Galalpha1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C82H147N3O33 0 1703.0449 InChI=1S/C82H147N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(94)85-50(51(93)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-107-79-70(104)68(102)74(56(45-90)113-79)116-82-72(106)76(118-81-71(105)75(63(97)54(43-88)111-81)117-78-59(83-48(3)91)65(99)61(95)52(41-86)109-78)64(98)57(114-82)47-108-77-60(84-49(4)92)66(100)73(55(44-89)112-77)115-80-69(103)67(101)62(96)53(42-87)110-80/h19-20,37,39,50-57,59-82,86-90,93,95-106H,5-18,21-36,38,40-47H2,1-4H3,(H,83,91)(H,84,92)(H,85,94)/b20-19-,39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64-,65+,66+,67-,68+,69?,70?,71?,72?,73+,74+,75-,76-,77+,78-,79+,80-,81+,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AK07 XCFJPWFNCRYMEX-MNWNMNECSA-N MNXM24702 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505CR00 MNXM24703 Hirsutidin 3-O-(6-O-p-coumaroyl)glucoside C33H32O14 0 652.5988 InChI=1S/C33H32O14/c1-41-19-12-21(35)20-14-25(32(45-22(20)13-19)17-10-23(42-2)28(37)24(11-17)43-3)46-33-31(40)30(39)29(38)26(47-33)15-44-27(36)9-6-16-4-7-18(34)8-5-16/h4-14,26,29-31,33,38-40H,15H2,1-3H3,(H2-,34,35,36,37)/t26?,29-,30+,31?,33-/m1/s1 COc1cc([O-])c2cc(O[C@@H]3OC(COC(=O)\C=C\c4ccc(O)cc4)[C@@H](O)[C@H](O)C3O)c([o+]c2c1)-c1cc(OC)c(O)c(OC)c1 lipidmaps:LMPK12010419 ANJACDQGGDOPEE-XZBPFJBUSA-N MNXM24704 4,6,3',4'-Tetrahydroxy-7-methylaurone C16H12O6 0 300.2629 InChI=1S/C16H12O6/c1-7-10(18)6-12(20)14-15(21)13(22-16(7)14)5-8-2-3-9(17)11(19)4-8/h2-6,17-20H,1H3/b13-5- Cc1c2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c(O)cc1O lipidmaps:LMPK12130040 GHDZFSARRAFDOD-ACAGNQJTSA-N MNXM24705 3beta-Hydroxy-6-oxo-5alpha-cholan-24-oic Acid C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20-,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010149 JWZBXKZZDYMDCJ-CXVAWJKUSA-M MNXM24706 2E,8Z-Undecadiene-4,6-diynoic acid C11H9O2 -1 173.1885 InChI=1S/C11H10O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h3-4,9-10H,2H2,1H3,(H,12,13)/p-1/b4-3-,10-9+ CC\C=C/C#CC#C\C=C\C([O-])=O lipidmaps:LMFA01030752 SESVVWQTIKATCE-PWGWRZEZSA-M MNXM24707 N-(5Z,8Z,11Z,14Z-tricosatetraenoyl)-ethanolamine C25H43NO2 0 389.6144 InChI=1S/C25H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28)26-23-24-27/h9-10,12-13,15-16,18-19,27H,2-8,11,14,17,20-24H2,1H3,(H,26,28)/b10-9-,13-12-,16-15-,19-18- CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO lipidmaps:LMFA08040022 PWFASAMMYCXTMG-SNPVRQPZSA-N MNXM24708 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C98H172N4O44 -2 2110.4158 InChI=1S/C98H174N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(117)102-57(58(112)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-133-91-79(125)77(123)83(65(50-107)137-91)140-92-80(126)78(124)84(66(51-108)138-92)141-93-81(127)88(74(120)63(48-105)135-93)143-90-71(101-56(5)111)85(76(122)67(139-90)53-134-97(95(129)130)44-59(113)69(99-54(3)109)86(144-97)72(118)61(115)46-103)142-94-82(128)89(75(121)64(49-106)136-94)146-98(96(131)132)45-60(114)70(100-55(4)110)87(145-98)73(119)62(116)47-104/h40,42,57-67,69-94,103-108,112-116,118-128H,6-39,41,43-53H2,1-5H3,(H,99,109)(H,100,110)(H,101,111)(H,102,117)(H,129,130)(H,131,132)/p-2/b42-40+/t57-,58+,59?,60?,61+,62+,63?,64?,65?,66?,67?,69+,70+,71?,72+,73+,74-,75-,76-,77+,78+,79?,80?,81?,82?,83+,84-,85+,86?,87?,88-,89-,90-,91+,92-,93-,94-,97+,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AC06 FFODTMRGFGEWRR-HVLGWUQASA-L MNXM24709 Delphinidin 3-caffeylglucoside C30H25O15 -1 625.511 InChI=1S/C30H26O15/c31-14-8-17(33)15-10-22(29(43-21(15)9-14)13-6-19(35)25(38)20(36)7-13)44-30-28(41)27(40)26(39)23(45-30)11-42-24(37)4-2-12-1-3-16(32)18(34)5-12/h1-10,23,26-28,30,39-41H,11H2,(H6-,31,32,33,34,35,36,37,38)/p-1/t23?,26-,27?,28?,30-/m1/s1 O[C@@H]1C(COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)C(O)C1O lipidmaps:LMPK12010294 CPESTIBYQUOXSA-XQTRZVNMSA-M MNXM24711 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C82H149N3O33 0 1705.0608 InChI=1S/C82H149N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-69(104)67(102)73(56(45-90)112-79)115-82-71(106)76(74(57(46-91)113-82)116-77-59(83-48(3)92)64(99)61(96)52(41-86)108-77)118-78-60(84-49(4)93)65(100)72(55(44-89)111-78)114-81-70(105)75(63(98)54(43-88)110-81)117-80-68(103)66(101)62(97)53(42-87)109-80/h37,39,50-57,59-82,86-91,94,96-106H,5-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64+,65+,66-,67+,68?,69?,70?,71?,72+,73+,74-,75-,76+,77-,78-,79+,80+,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CB05 CRFQZOZHNFTXDZ-RHXUVZIWSA-N MNXM24712 5alpha,9alpha-epidioxy-cholesta-6,8(14)-dien-3beta-ol C27H42O3 0 414.6206 InChI=1S/C27H42O3/c1-18(2)7-6-8-19(3)21-9-10-22-23-12-14-26-17-20(28)11-13-25(26,5)27(23,30-29-26)16-15-24(21,22)4/h12,14,18-21,28H,6-11,13,15-17H2,1-5H3/t19-,20+,21-,24-,25+,26-,27-/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CCC2=C3C=C[C@@]45C[C@@H](O)CC[C@]4(C)[C@]3(CC[C@]12C)OO5 lipidmaps:LMST01010257 WEAGYKPBVZBNAJ-KNOFZFNKSA-N MNXM24713 11E-Hexadecen-1-ol C16H32O 0 240.4247 InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3/b6-5+ CCCC\C=C\CCCCCCCCCCO lipidmaps:LMFA05000195 RHVMNRHQWXIJIS-AATRIKPKSA-N MNXM24714 Galbeta1-3(Fucalpha2-3GlcNAcbeta1-6)GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0502BJ00 MNXM24715 GalNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C78H143N3O28 0 1570.9733 InChI=1S/C78H143N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100-76-67(97)66(96)71(57(47-86)105-76)107-78-69(99)73(63(93)55(45-84)103-78)109-75-60(80-50(4)88)65(95)70(56(46-85)104-75)106-77-68(98)72(62(92)54(44-83)102-77)108-74-59(79-49(3)87)64(94)61(91)53(43-82)101-74/h39,41,51-57,59-78,82-86,89,91-99H,5-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b41-39+/t51-,52+,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64+,65+,66+,67?,68?,69?,70+,71+,72-,73-,74-,75-,76+,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BN06 XUNCYIZVPDJWBM-AOXROYNHSA-N MNXM24716 5Z-octadecenoic acid C18H33O2 -1 281.454 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h13-14H,2-12,15-17H2,1H3,(H,19,20)/p-1/b14-13- CCCCCCCCCCCC\C=C/CCCC([O-])=O lipidmaps:LMFA01030296 AQWHMKSIVLSRNY-YPKPFQOOSA-M MNXM24718 10,11-epoxy-3,7,11-trimethyl-2E,6E-tridecadienoic acid C16H25O3 -1 265.3684 InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/p-1/b12-7+,13-11+/t14-,16-/m1/s1 CC[C@@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C([O-])=O lipidmaps:LMFA01020279 CZRJNVJQSPMQTQ-DABJYTMYSA-M MNXM24719 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C101H177N4O49 -1 2231.484 InChI=1S/C101H178N4O49/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-64(118)105-54(55(115)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)47-137-94-81(132)77(128)84(60(44-109)145-94)147-98-82(133)90(73(124)63(146-98)48-138-92-66(103-52(6)113)88(150-96-79(130)75(126)69(120)50(4)140-96)85(61(45-110)143-92)149-97-80(131)76(127)71(122)58(42-107)141-97)152-93-67(104-53(7)114)89(86(62(46-111)144-93)148-95-78(129)74(125)68(119)49(3)139-95)151-99-83(134)91(72(123)59(43-108)142-99)154-101(100(135)136)40-56(116)65(102-51(5)112)87(153-101)70(121)57(117)41-106/h36,38,49-50,54-63,65-99,106-111,115-117,119-134H,8-35,37,39-48H2,1-7H3,(H,102,112)(H,103,113)(H,104,114)(H,105,118)(H,135,136)/p-1/b38-36+/t49?,50?,54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,65+,66?,67?,68+,69+,70+,71-,72-,73-,74?,75?,76-,77+,78-,79-,80?,81?,82?,83?,84+,85+,86+,87?,88+,89+,90-,91-,92+,93-,94+,95+,96+,97-,98-,99-,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DO03 XBONGONIDOWOSW-NVKLRCEDSA-M MNXM24720 5,7,2',5'-Tetramethoxyflavanone C19H20O6 0 344.3585 InChI=1S/C19H20O6/c1-21-11-5-6-15(23-3)13(7-11)16-10-14(20)19-17(24-4)8-12(22-2)9-18(19)25-16/h5-9,16H,10H2,1-4H3 COc1ccc(OC)c(c1)C1CC(=O)c2c(OC)cc(OC)cc2O1 lipidmaps:LMPK12140131 BFELDCJBLWBIBJ-UHFFFAOYSA-N MNXM24721 2,2-difluoro-hexadecanoic acid C16H29F2O2 -1 291.3976 InChI=1S/C16H30F2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(17,18)15(19)20/h2-14H2,1H3,(H,19,20)/p-1 CCCCCCCCCCCCCCC(F)(F)C([O-])=O lipidmaps:LMFA01090042 HGVDJVRXKWKSJP-UHFFFAOYSA-M MNXM24722 11Z,13E-Hexadecadienal C16H28O 0 236.3929 InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,16H,2,7-15H2,1H3/b4-3+,6-5- [H]C(=O)CCCCCCCCC\C=C/C=C/CC lipidmaps:LMFA06000219 ZTJGMVSDMQAJPE-ICWBMWKASA-N MNXM24723 2',5'-Dihydroxy-4,3',4',6'-tetramethoxychalcone C19H20O7 0 360.3579 InChI=1S/C19H20O7/c1-23-12-8-5-11(6-9-12)7-10-13(20)14-15(21)18(25-3)19(26-4)16(22)17(14)24-2/h5-10,21-22H,1-4H3/b10-7+ COc1ccc(\C=C\C(=O)c2c(O)c(OC)c(OC)c(O)c2OC)cc1 lipidmaps:LMPK12120364 GAAWSCXYZOMCME-JXMROGBWSA-N MNXM24724 Galalpha1-3Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C82H150N2O33 0 1692.062 InChI=1S/C82H150N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(93)84-50(51(92)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)48-106-78-68(102)66(100)72(57(47-90)112-78)113-80-70(104)76(64(98)55(45-88)109-80)117-82-69(103)74(62(96)54(44-87)111-82)115-77-59(83-49(3)91)73(61(95)53(43-86)107-77)114-81-71(105)75(63(97)56(46-89)110-81)116-79-67(101)65(99)60(94)52(42-85)108-79/h38,40,50-57,59-82,85-90,92,94-105H,4-37,39,41-48H2,1-3H3,(H,83,91)(H,84,93)/b40-38+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60-,61-,62-,63-,64-,65-,66+,67?,68?,69?,70?,71?,72+,73+,74-,75-,76-,77-,78+,79+,80-,81-,82+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DJ06 TXXBETFJEXQMQM-FZGSOFAPSA-N MNXM24725 4alpha-methyl-24-ethyl-5alpha-cholest-22-en-3beta-ol C30H52O 0 428.7333 InChI=1S/C30H52O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h9-10,19-28,31H,8,11-18H2,1-7H3/b10-9+/t20-,21+,22?,23?,24-,25+,26+,27+,28+,29-,30+/m1/s1 [H][C@@](C)(\C=C\C(CC)C(C)C)[C@@]1([H])CC[C@@]2([H])C3CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01040150 HSWOGZWSFVSUII-HMPNFNEUSA-N MNXM24726 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol C43H70O4 0 651.0135 InChI=1S/C43H70O4/c44-26-30(46-23-11-7-2-1-4-8-12-28-15-17-35-37(24-28)42-33-21-19-31(33)40(35)42)27-47-39(45)14-10-6-3-5-9-13-29-16-18-36-38(25-29)43-34-22-20-32(34)41(36)43/h28-38,40-44H,1-27H2/t28?,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,40?,41?,42?,43?/m0/s1 [H][C@](CO)(COC(=O)CCCCCCCC1CCC2C(C1)C1C3CCC3C21)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGL02070009 VTPPEKJIOCUENB-MXXMPYRZSA-N MNXM24727 4E,6E-decadienoic acid C10H15O2 -1 167.2254 InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h4-7H,2-3,8-9H2,1H3,(H,11,12)/p-1/b5-4+,7-6+ CCC\C=C\C=C\CCC([O-])=O lipidmaps:LMFA01030108 PPOWOHYQDRHGKT-YTXTXJHMSA-M MNXM24728 6E,9E-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,12-13H,2-8,11,14-17H2,1H3,(H,19,20)/p-1/b10-9+,13-12+ CCCCCCCC\C=C\C\C=C\CCCCC([O-])=O lipidmaps:LMFA01030330 ZMKDEQUXYDZSNN-OKLKQMLOSA-M MNXM24729 7-heptadecenoic acid C17H31O2 -1 267.4274 InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h10-11H,2-9,12-16H2,1H3,(H,18,19)/p-1/b11-10+ CCCCCCCCC\C=C\CCCCCC([O-])=O lipidmaps:LMFA01030481 FJMPAYNWWWCODA-ZHACJKMWSA-M MNXM24730 Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C79H142N3O31 -1 1629.9748 InChI=1S/C79H143N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(93)82-50(51(90)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-104-75-67(100)65(98)69(56(45-86)107-75)109-77-68(101)73(113-79(78(102)103)41-52(91)59(80-48(3)88)72(112-79)61(94)53(92)42-83)70(57(46-87)108-77)110-74-60(81-49(4)89)71(63(96)55(44-85)105-74)111-76-66(99)64(97)62(95)54(43-84)106-76/h37,39,50-57,59-77,83-87,90-92,94-101H,5-36,38,40-47H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,102,103)/p-1/b39-37+/t50-,51+,52?,53+,54?,55?,56?,57?,59+,60?,61+,62-,63-,64-,65+,66?,67?,68?,69+,70-,71+,72?,73+,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AP05 BQYSWDAYQYMAJC-FZPJQCELSA-M MNXM24731 Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C112H199N5O53 0 2463.7802 InChI=1S/C112H199N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(133)117-60(61(132)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-151-107-89(146)87(144)98(71(54-127)161-107)166-112-93(150)102(81(138)66(49-122)156-112)170-106-76(116-59(6)131)85(142)97(70(53-126)160-106)165-111-92(149)101(80(137)65(48-121)155-111)169-105-75(115-58(5)130)84(141)96(69(52-125)159-105)164-110-91(148)100(79(136)64(47-120)154-110)168-104-74(114-57(4)129)83(140)95(68(51-124)158-104)163-109-90(147)99(78(135)63(46-119)153-109)167-103-73(113-56(3)128)82(139)94(67(50-123)157-103)162-108-88(145)86(143)77(134)62(45-118)152-108/h41,43,60-71,73-112,118-127,132,134-150H,7-40,42,44-55H2,1-6H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,133)/b43-41+/t60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77-,78-,79-,80-,81-,82+,83+,84+,85+,86-,87+,88?,89?,90?,91?,92?,93?,94+,95+,96+,97+,98+,99-,100-,101-,102-,103-,104-,105-,106-,107+,108-,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@@H](O[C@@H]%10OC(CO)[C@H](O)[C@H](O)C%10O)[C@H](O)C9NC(C)=O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EN06 IABYWMASMCJLAM-XZXZQVHBSA-N MNXM24732 8,11-octadecadiynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-6,9,12-17H2,1H3,(H,19,20)/p-1 CCCCCCC#CCC#CCCCCCCC([O-])=O lipidmaps:LMFA01030537 LYBSSOSQYBXSJT-UHFFFAOYSA-M MNXM24733 6-Hydroxy-4'-methoxyflavone C16H12O4 0 268.2641 InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)20-16/h2-9,17H,1H3 COc1ccc(cc1)-c1cc(=O)c2cc(O)ccc2o1 lipidmaps:LMPK12110107 RMPRESDCJMOAHW-UHFFFAOYSA-N MNXM24734 GalNAcbeta1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C74H133N3O32 0 1576.8487 InChI=1S/C74H133N3O32/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(85)43(77-50(86)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-98-71-62(96)60(94)65(49(38-82)104-71)105-73-63(97)66(55(89)46(35-79)101-73)107-70-52(76-42(5)84)58(92)64(48(37-81)103-70)106-74-68(109-72-61(95)59(93)53(87)40(3)99-72)67(56(90)47(36-80)102-74)108-69-51(75-41(4)83)57(91)54(88)45(34-78)100-69/h30,32,40,43-49,51-74,78-82,85,87-97H,6-29,31,33-39H2,1-5H3,(H,75,83)(H,76,84)(H,77,86)/b32-30+/t40?,43-,44+,45?,46?,47?,48?,49?,51?,52?,53+,54-,55-,56-,57+,58+,59?,60+,61-,62?,63?,64+,65+,66-,67-,68?,69-,70-,71+,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AF01 LPGGWPQGMRIFOC-XNBMJASMSA-N MNXM24735 5,7-Dihydroxy-8-C-geranylflavanone C25H28O4 0 392.4874 InChI=1S/C25H28O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-21(27)24-22(28)15-23(29-25(19)24)18-10-5-4-6-11-18/h4-6,8,10-12,14,23,26-27H,7,9,13,15H2,1-3H3/b17-12+ CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2C(=O)CC(Oc12)c1ccccc1 lipidmaps:LMPK12140170 SPOAVFOKSZPUQS-SFQUDFHCSA-N MNXM24736 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C107H188N5O51 -1 2360.6411 InChI=1S/C107H189N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(128)112-58(59(125)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-146-101-86(140)84(138)93(68(51-120)154-101)159-103-87(141)95(77(131)63(46-115)149-103)160-99-73(110-56(5)123)81(135)91(66(49-118)152-99)157-104-88(142)96(79(133)69(155-104)53-147-98-72(109-55(4)122)80(134)90(65(48-117)151-98)156-102-85(139)83(137)76(130)62(45-114)148-102)161-100-74(111-57(6)124)82(136)92(67(50-119)153-100)158-105-89(143)97(78(132)64(47-116)150-105)163-107(106(144)145)43-60(126)71(108-54(3)121)94(162-107)75(129)61(127)44-113/h39,41,58-69,71-105,113-120,125-127,129-143H,7-38,40,42-53H2,1-6H3,(H,108,121)(H,109,122)(H,110,123)(H,111,124)(H,112,128)(H,144,145)/p-1/b41-39+/t58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,68?,69?,71+,72?,73?,74?,75+,76-,77-,78-,79-,80+,81+,82+,83-,84+,85?,86?,87?,88?,89?,90+,91+,92+,93+,94?,95-,96-,97-,98+,99-,100-,101+,102-,103-,104-,105-,107-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EZ05 XUNPBYPZZBZAJF-FHFJEPRPSA-M MNXM24737 3alpha,7alpha,12alpha-Trihydroxy-24-methyl-5beta-cholest-23-en-26-oic acid C28H45O5 -1 461.6544 InChI=1S/C28H46O5/c1-15(17(3)26(32)33)6-7-16(2)20-8-9-21-25-22(14-24(31)28(20,21)5)27(4)11-10-19(29)12-18(27)13-23(25)30/h6,16-25,29-31H,7-14H2,1-5H3,(H,32,33)/p-1/b15-6+/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1 [H][C@@](C)(C\C=C(/C)C(C)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04040005 OHNCMRIDBJLJKB-YWVMPULNSA-M MNXM24738 cyanidin 3-O-[2"-O-(2"'-O-(sinapoyl) xylosyl) 6"-O-(p-coumaroyl) glucoside] 5-O-[6""-O-(malonyl) glucoside C55H55O29 -1 1180.0083 InChI=1S/C55H56O29/c1-73-34-13-24(14-35(74-2)44(34)67)6-12-41(64)83-51-43(66)31(60)20-77-54(51)84-52-48(71)46(69)38(21-75-40(63)11-5-23-3-8-26(56)9-4-23)82-55(52)80-36-18-28-32(78-50(36)25-7-10-29(58)30(59)15-25)16-27(57)17-33(28)79-53-49(72)47(70)45(68)37(81-53)22-76-42(65)19-39(61)62/h3-18,31,37-38,43,45-49,51-55,60,66,68-72H,19-22H2,1-2H3,(H5-,56,57,58,59,61,62,63,64,67)/p-1/t31-,37-,38-,43+,45-,46-,47+,48+,49-,51-,52-,53-,54+,55-/m1/s1 COc1cc(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\c3ccc(O)cc3)O[C@H]2Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)cc(OC)c1O metacyc:CPD-16539 MAKMINQMKSULBY-GWCBQTKKSA-M MNXM24739 Pelargonidin 3,5-di-(6-acetylglucoside) C31H34O17 0 678.5915 InChI=1S/C31H34O17/c1-12(32)42-10-21-23(36)25(38)27(40)30(47-21)45-19-8-16(35)7-18-17(19)9-20(29(44-18)14-3-5-15(34)6-4-14)46-31-28(41)26(39)24(37)22(48-31)11-43-13(2)33/h3-9,21-28,30-31,36-41H,10-11H2,1-2H3,(H-,34,35)/t21?,22?,23-,24-,25+,26?,27?,28?,30-,31-/m1/s1 CC(=O)OCC1O[C@@H](Oc2cc3c(O[C@@H]4OC(COC(C)=O)[C@@H](O)[C@H](O)C4O)cc([O-])cc3[o+]c2-c2ccc(O)cc2)C(O)C(O)[C@@H]1O lipidmaps:LMPK12010045 MKERTHRUMOZXAQ-PNTQANCPSA-N MNXM24740 10,14-octadecadiynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,6-7,10-17H2,1H3,(H,19,20)/p-1 CCCC#CCCC#CCCCCCCCCC([O-])=O lipidmaps:LMFA01030544 VDKBUECZBKBXQU-UHFFFAOYSA-M MNXM24742 NeuAcalpha2-8NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C82H142N4O40 -2 1824.0088 InChI=1S/C82H144N4O40/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-46(96)45(85-55(100)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)42-115-76-66(108)65(107)70(54(40-92)119-76)121-77-67(109)73(61(103)50(36-88)116-77)122-75-59(84-44(4)95)64(106)69(53(39-91)118-75)120-78-68(110)74(62(104)51(37-89)117-78)126-82(80(113)114)34-48(98)58(86-56(101)41-93)72(125-82)63(105)52(38-90)123-81(79(111)112)33-47(97)57(83-43(3)94)71(124-81)60(102)49(99)35-87/h29,31,45-54,57-78,87-93,96-99,102-110H,5-28,30,32-42H2,1-4H3,(H,83,94)(H,84,95)(H,85,100)(H,86,101)(H,111,112)(H,113,114)/p-2/b31-29+/t45-,46+,47?,48?,49+,50?,51?,52+,53?,54?,57+,58+,59?,60+,61-,62-,63+,64+,65+,66?,67?,68?,69+,70+,71?,72?,73-,74-,75-,76+,77-,78-,81+,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FH01 FARDJJROOLTBHD-FLLHJFAGSA-L MNXM24743 11-dodecynoic acid C12H19O2 -1 195.2786 InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h1H,3-11H2,(H,13,14)/p-1 [O-]C(=O)CCCCCCCCCC#C lipidmaps:LMFA01030474 VEWMMYQRMAYPIE-UHFFFAOYSA-M MNXM24744 6,8-octadecadiynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-9,14-17H2,1H3,(H,19,20)/p-1 CCCCCCCCCC#CC#CCCCCC([O-])=O lipidmaps:LMFA01030527 NEJYDLCCBBXZFL-UHFFFAOYSA-M MNXM24745 Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C89H158N3O40 -1 1910.2035 InChI=1S/C89H159N3O40/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(104)92-51(52(101)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-119-83-73(115)70(112)75(58(45-97)124-83)126-86-74(116)80(132-89(88(117)118)40-53(102)61(90-49(4)99)78(131-89)64(106)54(103)41-93)76(59(46-98)125-86)127-82-62(91-50(5)100)77(66(108)56(43-95)121-82)128-87-81(130-84-71(113)68(110)63(105)48(3)120-84)79(67(109)57(44-96)123-87)129-85-72(114)69(111)65(107)55(42-94)122-85/h36,38,48,51-59,61-87,93-98,101-103,105-116H,6-35,37,39-47H2,1-5H3,(H,90,99)(H,91,100)(H,92,104)(H,117,118)/p-1/b38-36+/t48?,51-,52+,53?,54+,55?,56?,57?,58?,59?,61+,62?,63+,64+,65-,66-,67-,68?,69-,70+,71-,72?,73?,74?,75+,76-,77+,78?,79-,80+,81?,82-,83+,84+,85+,86-,87-,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CY04 JIQYIANVRWTJBD-SEVAVZCISA-M MNXM24746 (+)-12-hydroxy-9Z-hexadecenoic acid C16H29O3 -1 269.4002 InChI=1S/C16H30O3/c1-2-3-12-15(17)13-10-8-6-4-5-7-9-11-14-16(18)19/h8,10,15,17H,2-7,9,11-14H2,1H3,(H,18,19)/p-1/b10-8- CCCCC(O)C\C=C/CCCCCCCC([O-])=O lipidmaps:LMFA01050270 JPBAMKISCJZBKR-NTMALXAHSA-M MNXM24747 7alpha-Hydroxy-3,12-dioxochola-1,4-dien-24-oic Acid C24H31O5 -1 399.5005 InChI=1S/C24H32O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-10,13,16-19,22,26H,4-7,11-12H2,1-3H3,(H,28,29)/p-1/t13-,16-,17+,18+,19-,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010391 QTUNPULUQOEUGW-DCKHNJRBSA-M MNXM24748 2,4-pentadecadienal C15H26O 0 222.3663 InChI=1S/C15H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h11-15H,2-10H2,1H3/b12-11+,14-13+ [H]C(=O)\C=C\C=C\CCCCCCCCCC lipidmaps:LMFA06000085 WJGSBYJVUWVJLB-LDHFCIDVSA-N MNXM24749 3alpha,15beta-Dihydroxy-5beta-cholan-24-oic Acid C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(4-7-21(27)28)19-13-20(26)22-17-6-5-15-12-16(25)8-10-23(15,2)18(17)9-11-24(19,22)3/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17-,18+,19-,20-,22-,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])C[C@@H](O)[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010048 DATMLNMUDBJNRY-QONWDKQJSA-M MNXM24750 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C120H210N6O57 0 2648.9574 InChI=1S/C120H210N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-76(142)126-64(65(141)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)56-162-115-97(158)95(156)104(74(55-135)173-115)177-118-99(160)106(86(147)69(50-130)168-118)180-113-80(124-62(7)139)92(153)102(72(53-133)171-113)176-119-100(161)107(88(149)75(174-119)57-163-110-79(123-61(6)138)91(152)101(71(52-132)170-110)175-117-98(159)105(85(146)68(49-129)167-117)179-111-77(121-59(4)136)89(150)83(144)66(47-127)165-111)181-114-81(125-63(8)140)93(154)103(73(54-134)172-114)178-120-109(183-116-96(157)94(155)82(143)58(3)164-116)108(87(148)70(51-131)169-120)182-112-78(122-60(5)137)90(151)84(145)67(48-128)166-112/h23-24,43,45,58,64-75,77-120,127-135,141,143-161H,9-22,25-42,44,46-57H2,1-8H3,(H,121,136)(H,122,137)(H,123,138)(H,124,139)(H,125,140)(H,126,142)/b24-23-,45-43+/t58?,64-,65+,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,77?,78?,79?,80?,81?,82+,83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93+,94?,95+,96-,97?,98?,99?,100?,101+,102+,103+,104+,105-,106-,107-,108-,109?,110+,111-,112-,113-,114-,115+,116+,117-,118-,119-,120-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DY08 HSMUJZZOJAPRAZ-YTQJFCQDSA-N MNXM24751 3beta,6beta,7beta-Trihydroxy-5beta-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14+,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010071 DKPMWHFRUGMUKF-UGHKWEQFSA-M MNXM24752 GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C86H154N2O38 0 1824.1336 InChI=1S/C86H154N2O38/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-58(98)88-49(50(97)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)47-113-81-68(107)66(105)74(56(45-94)119-81)121-82-69(108)67(106)75(57(46-95)120-82)122-83-71(110)77(62(101)53(42-91)115-83)124-85-73(112)79(64(103)55(44-93)117-85)126-86-72(111)78(63(102)54(43-92)118-86)125-84-70(109)76(61(100)52(41-90)116-84)123-80-59(87-48(3)96)65(104)60(99)51(40-89)114-80/h18-19,36,38,49-57,59-86,89-95,97,99-112H,4-17,20-35,37,39-47H2,1-3H3,(H,87,96)(H,88,98)/b19-18-,38-36+/t49-,50+,51?,52?,53?,54?,55?,56?,57?,59?,60-,61-,62-,63-,64-,65+,66+,67+,68?,69?,70?,71?,72?,73?,74+,75-,76-,77-,78-,79-,80-,81+,82-,83-,84+,85+,86+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AR07 OYBPFEOFJWSSAM-UOLIIXPUSA-N MNXM24753 Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C68H124N2O23 0 1337.7118 InChI=1S/C68H124N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-60(84)58(82)63(51(43-74)90-66)92-68-61(85)64(55(79)49(41-72)88-68)93-65-53(69-45(3)75)56(80)62(50(42-73)89-65)91-67-59(83)57(81)54(78)48(40-71)87-67/h18-19,36,38,46-51,53-68,71-74,76,78-85H,4-17,20-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b19-18-,38-36+/t46-,47+,48?,49?,50?,51?,53?,54-,55-,56+,57-,58+,59?,60?,61?,62+,63+,64-,65-,66+,67-,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AA07 JUAAESYHBJPAHT-HYFJNGGSSA-N MNXM24754 4-methyl-dodecanedioic acid C13H22O4 -2 242.3125 InChI=1S/C13H24O4/c1-11(9-10-13(16)17)7-5-3-2-4-6-8-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)/p-2 CC(CCCCCCCC([O-])=O)CCC([O-])=O lipidmaps:LMFA01170012 KKWNWFFSNXXEFH-UHFFFAOYSA-L MNXM24755 8,3'-Dihydroxy-7,4',5'-trimethoxyflavone C18H16O7 0 344.3154 InChI=1S/C18H16O7/c1-22-13-5-4-10-11(19)8-14(25-17(10)16(13)21)9-6-12(20)18(24-3)15(7-9)23-2/h4-8,20-21H,1-3H3 COc1ccc2c(oc(cc2=O)-c2cc(O)c(OC)c(OC)c2)c1O lipidmaps:LMPK12110076 RHXKHTYRDAJUEZ-UHFFFAOYSA-N MNXM24756 Fucalpha1-3GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C93H163N4O40 -1 1977.2927 InChI=1S/C93H164N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(110)97-55(56(107)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-124-88-76(119)74(117)79(62(48-102)129-88)131-91-78(121)85(137-93(92(122)123)43-57(108)65(94-52(4)104)83(136-93)69(112)58(109)44-98)80(63(49-103)130-91)132-86-66(95-53(5)105)82(71(114)59(45-99)126-86)134-90-77(120)84(72(115)61(47-101)128-90)135-87-67(96-54(6)106)81(70(113)60(46-100)127-87)133-89-75(118)73(116)68(111)51(3)125-89/h21-22,39,41,51,55-63,65-91,98-103,107-109,111-121H,7-20,23-38,40,42-50H2,1-6H3,(H,94,104)(H,95,105)(H,96,106)(H,97,110)(H,122,123)/p-1/b22-21-,41-39+/t51?,55-,56+,57?,58+,59?,60?,61?,62?,63?,65+,66?,67?,68+,69+,70-,71-,72-,73?,74+,75-,76?,77?,78?,79+,80-,81+,82+,83?,84-,85+,86-,87-,88+,89+,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CZ07 LFLBZDHPKZQBJH-OBDYJRRASA-M MNXM24757 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C101H176N5O46 -1 2196.4846 InChI=1S/C101H177N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(121)106-57(58(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-137-96-82(131)81(130)88(66(50-113)144-96)148-97-83(132)90(75(124)62(46-109)140-97)149-94-71(104-55(5)116)79(128)86(64(48-111)142-94)146-98-84(133)91(77(126)67(145-98)52-138-93-70(103-54(4)115)78(127)74(123)61(45-108)139-93)150-95-72(105-56(6)117)80(129)87(65(49-112)143-95)147-99-85(134)92(76(125)63(47-110)141-99)152-101(100(135)136)43-59(119)69(102-53(3)114)89(151-101)73(122)60(120)44-107/h21-22,39,41,57-67,69-99,107-113,118-120,122-134H,7-20,23-38,40,42-52H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,117)(H,106,121)(H,135,136)/p-1/b22-21-,41-39+/t57-,58+,59?,60+,61?,62?,63?,64?,65?,66?,67?,69+,70?,71?,72?,73+,74+,75-,76-,77-,78+,79+,80+,81+,82?,83?,84?,85?,86+,87+,88+,89?,90-,91-,92-,93+,94-,95-,96+,97-,98-,99-,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EY07 GONZBYWZNLGEDO-TZSGERKUSA-M MNXM24759 3alpha,6alpha,7beta-Trihydroxy-5alpha-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18-,20+,21-,22-,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@H](O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010073 DKPMWHFRUGMUKF-VAWXASQTSA-M MNXM24760 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C113H196N5O60 -1 2584.7634 InChI=1S/C113H197N5O60/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-68(135)118-55(56(132)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)48-157-105-88(151)85(148)95(66(47-127)167-105)171-108-89(152)97(76(139)60(41-121)161-108)173-103-71(116-53(6)130)81(144)92(64(45-125)165-103)169-109-90(153)98(174-104-72(117-54(7)131)82(145)93(65(46-126)166-104)170-110-91(154)99(77(140)61(42-122)162-110)178-113(112(155)156)38-57(133)69(114-51(4)128)96(177-113)74(137)58(134)39-119)79(142)67(168-109)49-158-102-70(115-52(5)129)80(143)94(63(44-124)164-102)172-111-101(176-106-86(149)83(146)73(136)50(3)159-106)100(78(141)62(43-123)163-111)175-107-87(150)84(147)75(138)59(40-120)160-107/h34,36,50,55-67,69-111,119-127,132-134,136-154H,8-33,35,37-49H2,1-7H3,(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,135)(H,155,156)/p-1/b36-34+/t50?,55-,56+,57?,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,69+,70?,71?,72?,73+,74+,75-,76-,77-,78-,79-,80+,81+,82+,83?,84-,85+,86-,87?,88?,89?,90?,91?,92+,93+,94+,95+,96?,97-,98-,99-,100-,101?,102+,103-,104-,105+,106+,107-,108-,109-,110-,111-,113-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FZ02 CGOSUVXEZAYYNB-NJODLYBHSA-M MNXM24761 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C98H175N5O43 0 2111.4458 InChI=1S/C98H175N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(116)103-56(57(115)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-131-95-81(127)80(126)85(64(49-110)139-95)141-96-82(128)89(76(122)62(47-108)137-96)145-93-70(102-55(6)114)87(74(120)61(46-107)135-93)143-98-84(130)90(77(123)65(140-98)51-132-91-67(99-52(3)111)78(124)71(117)58(43-104)133-91)146-94-69(101-54(5)113)86(73(119)60(45-106)136-94)142-97-83(129)88(75(121)63(48-109)138-97)144-92-68(100-53(4)112)79(125)72(118)59(44-105)134-92/h39,41,56-65,67-98,104-110,115,117-130H,7-38,40,42-51H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,114)(H,103,116)/b41-39+/t56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70?,71+,72-,73+,74+,75-,76-,77-,78+,79+,80+,81?,82?,83?,84?,85+,86+,87+,88-,89-,90-,91+,92+,93-,94-,95+,96-,97-,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BH05 VUWXLAAQFHOPFS-POJFHZGVSA-N MNXM24762 Quercetin 3- (6'''-p-coumarylglucosyl) (1->2) -rhamnoside C36H35O18 -1 755.6528 InChI=1S/C36H36O18/c1-14-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)13-49-24(42)9-4-15-2-6-17(37)7-3-15)36(50-14)53-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/p-1/b9-4+/t14?,23?,26-,27+,29?,30?,31+,34-,35-,36-/m0/s1 CC1O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@@H](O[C@@H]2OC(COC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)C(O)[C@H]2O)C(O)[C@H]1O lipidmaps:LMPK12112219 LSMKTLJKBSXMMR-VBTJIWHOSA-M MNXM24763 3beta-acetoxy-cholest-5-en-7-one C29H46O3 0 442.6737 InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(32-20(4)30)16-21(28)17-26(27)31/h17-19,22-25,27H,7-16H2,1-6H3/t19-,22+,23-,24+,25+,27+,28+,29-/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O lipidmaps:LMST01010385 PMBSWZWCNKVWLV-OLVLZXMISA-N MNXM24764 7E,12E-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,11-12H,2-5,8-10,13-17H2,1H3,(H,19,20)/p-1/b7-6+,12-11+ CCCCC\C=C\CCC\C=C\CCCCCC([O-])=O lipidmaps:LMFA01030333 HHCDDEIDPPGDBH-PHFMIZANSA-M MNXM24765 5,7,2',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone C19H17O10 -1 405.3328 InChI=1S/C19H18O10/c1-25-10-6-8(20)7(5-9(10)21)15-18(27-3)13(23)11-12(22)17(26-2)14(24)19(28-4)16(11)29-15/h5-6,20-22,24H,1-4H3/p-1 COc1cc(O)c(cc1O)-c1oc2c(OC)c([O-])c(OC)c(O)c2c(=O)c1OC lipidmaps:LMPK12113379 BRNBFKHZIKZGBL-UHFFFAOYSA-M MNXM24766 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C98H174N4O42 0 2080.4318 InChI=1S/C98H174N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(114)102-57(58(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-129-94-81(126)79(124)84(65(51-109)137-94)138-96-82(127)87(74(119)62(48-106)134-96)141-92-68(100-55(5)111)85(72(117)60(46-104)132-92)139-97-83(128)88(75(120)63(49-107)135-97)142-93-69(101-56(6)112)86(73(118)61(47-105)133-93)140-98-90(144-95-80(125)78(123)70(115)53(3)130-95)89(76(121)64(50-108)136-98)143-91-67(99-54(4)110)77(122)71(116)59(45-103)131-91/h21-22,41,43,53,57-65,67-98,103-109,113,115-128H,7-20,23-40,42,44-52H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b22-21-,43-41+/t53?,57-,58+,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70+,71-,72+,73+,74-,75-,76-,77+,78?,79+,80-,81?,82?,83?,84+,85+,86+,87-,88-,89-,90?,91+,92-,93-,94+,95+,96-,97-,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AP08 HLIDWEOONVUISV-ZDPXDHDASA-N MNXM24767 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C103H182N5O47 -1 2242.553 InChI=1S/C103H183N5O47/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-69(123)107-58(59(120)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-140-98-84(134)83(133)90(67(51-115)147-98)151-99-85(135)92(77(127)63(47-111)143-99)152-96-73(105-56(4)118)81(131)88(65(49-113)145-96)149-100-86(136)93(79(129)68(148-100)54-141-95-72(104-55(3)117)80(130)76(126)62(46-110)142-95)153-97-74(106-57(5)119)82(132)89(66(50-114)146-97)150-101-87(137)94(78(128)64(48-112)144-101)155-103(102(138)139)44-60(121)71(108-70(124)52-116)91(154-103)75(125)61(122)45-109/h40,42,58-68,71-101,109-116,120-122,125-137H,6-39,41,43-54H2,1-5H3,(H,104,117)(H,105,118)(H,106,119)(H,107,123)(H,108,124)(H,138,139)/p-1/b42-40+/t58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,68?,71+,72?,73?,74?,75+,76+,77-,78-,79-,80+,81+,82+,83+,84?,85?,86?,87?,88+,89+,90+,91?,92-,93-,94-,95+,96-,97-,98+,99-,100-,101-,103-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(=O)CO)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EP06 MKMRXWQAZKGDRU-ICXDYXDFSA-M MNXM24768 1-(O-alpha-D-galactopyranosyl)-(1,3R,27R)-octaconsanetriol C34H68O8 0 604.8989 InChI=1S/C34H68O8/c1-28(36)23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-29(37)25-26-41-34-33(40)32(39)31(38)30(27-35)42-34/h28-40H,2-27H2,1H3/t28-,29-,30?,31+,32?,33+,34+/m1/s1 C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@H](O)C(O)[C@@H]1O lipidmaps:LMFA13010011 NFLSAIRBIHMTCP-BALNVESVSA-N MNXM24769 1-(O-alpha-D-mannopyranosyl)-(1,3R,29S,31R)-dotriacontanetetrol C38H76O9 0 677.0046 InChI=1S/C38H76O9/c1-31(40)29-33(42)26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-32(41)27-28-46-38-37(45)36(44)35(43)34(30-39)47-38/h31-45H,2-30H2,1H3/t31-,32-,33+,34?,35-,36?,37-,38+/m1/s1 C[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O lipidmaps:LMFA13010018 QJUZTIGXFRDBDT-QQKVUJLJSA-N MNXM24771 2E,7-Octadienal C8H12O 0 124.1803 InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h2,6-8H,1,3-5H2/b7-6+ [H]C(=O)\C=C\CCCC=C lipidmaps:LMFA06000128 KNECBQPKWOLHOS-VOTSOKGWSA-N MNXM24772 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GlcNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C126H220N6O61 0 2795.0986 InChI=1S/C126H220N6O61/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-78(148)132-66(67(147)46-44-42-40-38-36-34-23-21-19-17-15-13-11-2)57-170-120-102(167)99(164)106(76(56-141)182-120)184-123-103(168)109(90(155)72(52-137)178-123)188-118-82(130-64(8)145)107(88(153)70(50-135)176-118)186-124-104(169)110(189-119-83(131-65(9)146)108(89(154)71(51-136)177-119)187-126-114(193-122-101(166)98(163)85(150)60(4)173-122)112(92(157)74(54-139)180-126)191-117-80(128-62(6)143)95(160)87(152)69(49-134)175-117)93(158)77(183-124)58-171-115-81(129-63(7)144)96(161)105(75(55-140)181-115)185-125-113(192-121-100(165)97(162)84(149)59(3)172-121)111(91(156)73(53-138)179-125)190-116-79(127-61(5)142)94(159)86(151)68(48-133)174-116/h24-25,44,46,59-60,66-77,79-126,133-141,147,149-169H,10-23,26-43,45,47-58H2,1-9H3,(H,127,142)(H,128,143)(H,129,144)(H,130,145)(H,131,146)(H,132,148)/b25-24-,46-44+/t59?,60?,66-,67+,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,79?,80?,81?,82?,83?,84+,85+,86+,87-,88+,89+,90-,91-,92-,93-,94+,95+,96+,97?,98?,99+,100-,101-,102?,103?,104?,105+,106+,107+,108+,109-,110-,111-,112-,113?,114?,115+,116-,117+,118-,119-,120+,121+,122+,123-,124-,125-,126-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BQ08 SKXJVUMVWNPLDH-XVNQCDKKSA-N MNXM24773 Fucalpha1-2Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C98H172N4O43 -2 2094.4164 InChI=1S/C98H174N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(116)102-58(59(112)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-132-91-81(126)79(124)83(66(51-107)136-91)138-93-82(127)88(145-98(96(130)131)46-61(114)70(100-56(5)110)87(144-98)76(121)65(50-106)142-97(95(128)129)45-60(113)69(99-55(4)109)86(143-97)73(118)62(115)47-103)84(67(52-108)137-93)139-90-71(101-57(6)111)85(75(120)64(49-105)134-90)140-94-89(78(123)74(119)63(48-104)135-94)141-92-80(125)77(122)72(117)54(3)133-92/h41,43,54,58-67,69-94,103-108,112-115,117-127H,7-40,42,44-53H2,1-6H3,(H,99,109)(H,100,110)(H,101,111)(H,102,116)(H,128,129)(H,130,131)/p-2/b43-41+/t54?,58-,59+,60?,61?,62+,63?,64?,65+,66?,67?,69+,70+,71?,72+,73+,74-,75-,76+,77?,78-,79+,80-,81?,82?,83+,84-,85+,86?,87?,88+,89?,90-,91+,92+,93-,94-,97+,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BI06 KESFPSJTJJTAHD-FPAUVALVSA-L MNXM24774 2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-6-methyl-4H-1-benzopyran-4-one C18H16O7 0 344.3154 InChI=1S/C18H16O7/c1-8-12(23-2)7-13-14(15(8)21)16(22)18(24-3)17(25-13)9-4-5-10(19)11(20)6-9/h4-7,19-21H,1-3H3 COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1C lipidmaps:LMPK12112725 CXBGNRLGDYQLEX-UHFFFAOYSA-N MNXM24775 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(GalNAcbeta1-4Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C92H163N5O43 0 2027.2863 InChI=1S/C92H163N5O43/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(110)97-50(51(109)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-125-89-75(121)73(119)81(57(42-103)132-89)137-92-78(124)84(140-91-77(123)83(68(114)55(40-101)130-91)139-88-64(96-49(6)108)82(67(113)54(39-100)129-88)138-87-62(94-47(4)106)71(117)66(112)53(38-99)128-87)69(115)59(134-92)45-126-85-63(95-48(5)107)72(118)79(56(41-102)131-85)136-90-76(122)74(120)80(58(43-104)133-90)135-86-61(93-46(3)105)70(116)65(111)52(37-98)127-86/h33,35,50-59,61-92,98-104,109,111-124H,7-32,34,36-45H2,1-6H3,(H,93,105)(H,94,106)(H,95,107)(H,96,108)(H,97,110)/b35-33+/t50-,51+,52?,53?,54?,55?,56?,57?,58?,59?,61?,62?,63?,64?,65-,66-,67-,68-,69-,70+,71+,72+,73+,74+,75?,76?,77?,78?,79+,80-,81+,82+,83-,84-,85+,86-,87+,88-,89+,90-,91+,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AH02 MTYJAAKKEMEPLY-SCISMSKMSA-N MNXM24776 3,5,2'-Trihydroxy-7,5'-dimethoxyflavone C17H13O7 -1 329.2815 InChI=1S/C17H14O7/c1-22-8-3-4-11(18)10(5-8)17-16(21)15(20)14-12(19)6-9(23-2)7-13(14)24-17/h3-7,18-19,21H,1-2H3/p-1 COc1ccc(O)c(c1)-c1oc2cc(OC)cc([O-])c2c(=O)c1O lipidmaps:LMPK12111626 FDXVDEUMUPQHGQ-UHFFFAOYSA-M MNXM24777 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C84H146N4O40 -2 1852.0619 InChI=1S/C84H148N4O40/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-57(103)87-47(48(98)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)44-117-78-67(110)66(109)70(55(41-93)120-78)122-80-69(112)76(128-84(82(115)116)36-50(100)60(88-58(104)43-95)74(126-84)63(106)52(102)38-90)71(56(42-94)121-80)123-77-61(86-46(4)97)72(64(107)53(39-91)118-77)124-79-68(111)75(65(108)54(40-92)119-79)127-83(81(113)114)35-49(99)59(85-45(3)96)73(125-83)62(105)51(101)37-89/h31,33,47-56,59-80,89-95,98-102,105-112H,5-30,32,34-44H2,1-4H3,(H,85,96)(H,86,97)(H,87,103)(H,88,104)(H,113,114)(H,115,116)/p-2/b33-31+/t47-,48+,49?,50?,51+,52+,53?,54?,55?,56?,59+,60+,61?,62+,63+,64-,65-,66+,67?,68?,69?,70+,71-,72+,73?,74?,75-,76+,77-,78+,79-,80-,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BV02 GTFXEKLIJAJGAI-SPYBSTRPSA-L MNXM24778 2-methyl-octanoic acid C9H17O2 -1 157.2306 InChI=1S/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/p-1 CCCCCCC(C)C([O-])=O lipidmaps:LMFA01020088 YSEQNZOXHCKLOG-UHFFFAOYSA-M MNXM24779 2S-hydroxy-10-undecenoic acid C11H19O3 -1 199.2673 InChI=1S/C11H20O3/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h2,10,12H,1,3-9H2,(H,13,14)/p-1/t10-/m0/s1 O[C@@H](CCCCCCCC=C)C([O-])=O lipidmaps:LMFA01050329 NOAFRVYUFCNMLG-JTQLQIEISA-M MNXM24780 3Z,6E,8E-Dodecatrien-1-ol C12H20O 0 180.2866 InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h4-7,9-10,13H,2-3,8,11-12H2,1H3/b5-4+,7-6+,10-9- CCC\C=C\C=C\C\C=C/CCO lipidmaps:LMFA05000162 KWVQYNPBWXUHHT-QSOMBXJKSA-N MNXM24781 Fucalpha1-2Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C92H160N4O43 -2 2010.2569 InChI=1S/C92H162N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(110)96-52(53(106)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-126-85-75(120)73(118)77(60(45-101)130-85)132-87-76(121)82(139-92(90(124)125)40-55(108)64(94-50(5)104)81(138-92)70(115)59(44-100)136-91(89(122)123)39-54(107)63(93-49(4)103)80(137-91)67(112)56(109)41-97)78(61(46-102)131-87)133-84-65(95-51(6)105)79(69(114)58(43-99)128-84)134-88-83(72(117)68(113)57(42-98)129-88)135-86-74(119)71(116)66(111)48(3)127-86/h35,37,48,52-61,63-88,97-102,106-109,111-121H,7-34,36,38-47H2,1-6H3,(H,93,103)(H,94,104)(H,95,105)(H,96,110)(H,122,123)(H,124,125)/p-2/b37-35+/t48?,52-,53+,54?,55?,56+,57?,58?,59+,60?,61?,63+,64+,65?,66+,67+,68-,69-,70+,71?,72-,73+,74-,75?,76?,77+,78-,79+,80?,81?,82+,83?,84-,85+,86+,87-,88-,91+,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BI03 NYZKIDXRXSVOSY-NIYPEITFSA-L MNXM24782 NeuGcalpha2-8NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C92H162N4O41 -2 1980.274 InChI=1S/C92H164N4O41/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(110)94-54(55(106)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)52-126-86-76(119)75(118)80(63(49-102)130-86)132-87-77(120)83(71(114)59(45-98)127-87)133-85-69(93-53(3)105)74(117)79(62(48-101)129-85)131-88-78(121)84(72(115)60(46-99)128-88)137-92(90(124)125)43-57(108)68(96-66(112)51-104)82(136-92)73(116)61(47-100)134-91(89(122)123)42-56(107)67(95-65(111)50-103)81(135-91)70(113)58(109)44-97/h38,40,54-63,67-88,97-104,106-109,113-121H,4-37,39,41-52H2,1-3H3,(H,93,105)(H,94,110)(H,95,111)(H,96,112)(H,122,123)(H,124,125)/p-2/b40-38+/t54-,55+,56?,57?,58+,59?,60?,61+,62?,63?,67+,68+,69?,70+,71-,72-,73+,74+,75+,76?,77?,78?,79+,80+,81?,82?,83-,84-,85-,86+,87-,88-,91+,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FG06 IYYHBBLQDSIINN-GNUAPRCXSA-L MNXM24783 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C90H156N4O44 -2 1998.2031 InChI=1S/C90H158N4O44/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(109)94-49(50(104)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-125-83-71(117)69(115)75(57(42-99)129-83)132-84-72(118)70(116)76(58(43-100)130-84)133-85-73(119)80(66(112)55(40-97)127-85)135-82-63(93-48(5)103)77(68(114)59(131-82)45-126-89(87(121)122)36-51(105)61(91-46(3)101)78(136-89)64(110)53(107)38-95)134-86-74(120)81(67(113)56(41-98)128-86)138-90(88(123)124)37-52(106)62(92-47(4)102)79(137-90)65(111)54(108)39-96/h32,34,49-59,61-86,95-100,104-108,110-120H,6-31,33,35-45H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,109)(H,121,122)(H,123,124)/p-2/b34-32+/t49-,50+,51?,52?,53+,54+,55?,56?,57?,58?,59?,61+,62+,63?,64+,65+,66-,67-,68-,69+,70+,71?,72?,73?,74?,75+,76-,77+,78?,79?,80-,81-,82-,83+,84-,85-,86-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AC02 XFLWMUKGUPJUJM-LGCMCMMBSA-L MNXM24784 6,7,3',4'-Tetrahydroxyaurone 6-(2'',4'',6''-triacetylglucoside) C27H26O14 0 574.4869 InChI=1S/C27H26O14/c1-11(28)36-10-20-25(37-12(2)29)23(35)26(38-13(3)30)27(41-20)40-18-7-5-15-21(33)19(39-24(15)22(18)34)9-14-4-6-16(31)17(32)8-14/h4-9,20,23,25-27,31-32,34-35H,10H2,1-3H3/t20?,23-,25+,26?,27+/m0/s1 CC(=O)OCC1O[C@@H](Oc2ccc3C(=O)C(Oc3c2O)=Cc2ccc(O)c(O)c2)C(OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O lipidmaps:LMPK12130013 NINVIEQDXJUHKJ-GTQFBGCHSA-N MNXM24785 Malvidin 3-gentiobiside C29H33O17 -1 653.5627 InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(7-12-13(32)5-11(31)6-14(12)43-27)44-29-26(39)24(37)22(35)19(46-29)9-42-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-30,34-39H,8-9H2,1-2H3,(H2-,31,32,33)/p-1/t18?,19?,21-,22+,23?,24?,25?,26?,28-,29-/m1/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc([O-])c2cc1O[C@@H]1OC(CO[C@@H]2OC(CO)[C@@H](O)C(O)C2O)[C@H](O)C(O)C1O lipidmaps:LMPK12010375 MOXAYEOWSOYLFR-BWBRLVDQSA-M MNXM24787 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C92H160N4O40 -2 1962.2587 InChI=1S/C92H162N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-65(111)95-55(56(106)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)52-125-86-75(118)74(117)78(63(49-101)128-86)130-88-77(120)84(136-92(90(123)124)44-58(108)68(96-66(112)51-103)82(134-92)71(114)60(110)46-98)79(64(50-102)129-88)131-85-69(94-54(4)105)80(72(115)61(47-99)126-85)132-87-76(119)83(73(116)62(48-100)127-87)135-91(89(121)122)43-57(107)67(93-53(3)104)81(133-91)70(113)59(109)45-97/h19-20,39,41,55-64,67-88,97-103,106-110,113-120H,5-18,21-38,40,42-52H2,1-4H3,(H,93,104)(H,94,105)(H,95,111)(H,96,112)(H,121,122)(H,123,124)/p-2/b20-19-,41-39+/t55-,56+,57?,58?,59+,60+,61?,62?,63?,64?,67+,68+,69?,70+,71+,72-,73-,74+,75?,76?,77?,78+,79-,80+,81?,82?,83-,84+,85-,86+,87-,88-,91-,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BV08 BRECGCWCPYRJTR-WJSMJAMVSA-L MNXM24788 Fucalpha1-2Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C110H194N4O51 0 2388.7136 InChI=1S/C110H194N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(127)114-60(61(126)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-146-104-89(143)86(140)94(69(53-122)156-104)158-108-91(145)97(79(133)65(49-118)151-108)162-101-71(111-57(5)123)81(135)92(67(51-120)154-101)157-107-90(144)96(78(132)64(48-117)150-107)161-102-72(112-58(6)124)82(136)93(68(52-121)155-102)159-110-100(165-106-88(142)84(138)75(129)56(4)148-106)98(80(134)66(50-119)153-110)163-103-73(113-59(7)125)95(77(131)63(47-116)149-103)160-109-99(85(139)76(130)62(46-115)152-109)164-105-87(141)83(137)74(128)55(3)147-105/h22-23,42,44,55-56,60-69,71-110,115-122,126,128-145H,8-21,24-41,43,45-54H2,1-7H3,(H,111,123)(H,112,124)(H,113,125)(H,114,127)/b23-22-,44-42+/t55?,56?,60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74+,75+,76-,77-,78-,79-,80-,81+,82+,83?,84?,85-,86+,87-,88-,89?,90?,91?,92+,93+,94+,95+,96-,97-,98-,99?,100?,101-,102-,103+,104+,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AX08 JPHBUDOPWIFKQK-VBDDBAEXSA-N MNXM24789 6-ethyl-dodecanoic acid C14H27O2 -1 227.3635 InChI=1S/C14H28O2/c1-3-5-7-10-13(4-2)11-8-6-9-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/p-1 CCCCCC(CC)CCCCCC([O-])=O lipidmaps:LMFA01020160 AFEHRLAIHHGYEJ-UHFFFAOYSA-M MNXM24790 5beta-Chol-11-en-24-oic Acid C24H37O2 -1 357.5499 InChI=1S/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h13,15-21H,4-12,14H2,1-3H3,(H,25,26)/p-1/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])C=C[C@]12C lipidmaps:LMST04010143 AJPSTQMYBCEBQR-LVVAJZGHSA-M MNXM24791 Fucalpha2-3GlcNAcbeta1-6GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C84H153N3O32 0 1717.1145 InChI=1S/C84H153N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(95)87-53(54(94)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)48-108-82-71(104)69(102)74(57(46-90)113-82)117-83-72(105)70(103)75(58(47-91)114-83)118-84-73(106)77(66(99)56(45-89)112-84)119-81-61(85-51(4)92)67(100)64(97)59(115-81)49-109-80-62(86-52(5)93)76(65(98)55(44-88)111-80)116-78-68(101)63(96)50(3)110-79(78)107/h40,42,50,53-59,61-84,88-91,94,96-107H,6-39,41,43-49H2,1-5H3,(H,85,92)(H,86,93)(H,87,95)/b42-40+/t50?,53-,54+,55?,56?,57?,58?,59?,61?,62?,63+,64-,65+,66-,67+,68?,69+,70+,71?,72?,73?,74+,75-,76+,77-,78-,79+,80+,81-,82+,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5NC(C)=O)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BH06 PAVDPRRBIDNQNS-AKDIWGNLSA-N MNXM24792 4-heptyl-2-methyl-2-undecenoic acid C19H35O2 -1 295.4805 InChI=1S/C19H36O2/c1-4-6-8-10-12-14-18(16-17(3)19(20)21)15-13-11-9-7-5-2/h16,18H,4-15H2,1-3H3,(H,20,21)/p-1/b17-16+ CCCCCCCC(CCCCCCC)\C=C(/C)C([O-])=O lipidmaps:LMFA01020138 LJWGTWOYHJBWJZ-WUKNDPDISA-M MNXM24793 12-bromo-octadecanoic acid C18H34BrO2 -1 362.366 InChI=1S/C18H35BrO2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17H,2-16H2,1H3,(H,20,21)/p-1 CCCCCCC(Br)CCCCCCCCCCC([O-])=O lipidmaps:LMFA01090013 OOXDKNSCVLIEIN-UHFFFAOYSA-M MNXM24794 NeuGcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C86H150N4O40 -2 1880.1151 InChI=1S/C86H152N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-59(105)89-49(50(100)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)46-119-80-69(112)68(111)72(57(43-95)122-80)124-82-71(114)78(130-86(84(117)118)37-51(101)61(87-47(3)98)75(127-86)64(107)53(103)39-91)73(58(44-96)123-82)125-79-63(88-48(4)99)74(66(109)55(41-93)120-79)126-81-70(113)77(67(110)56(42-94)121-81)129-85(83(115)116)38-52(102)62(90-60(106)45-97)76(128-85)65(108)54(104)40-92/h33,35,49-58,61-82,91-97,100-104,107-114H,5-32,34,36-46H2,1-4H3,(H,87,98)(H,88,99)(H,89,105)(H,90,106)(H,115,116)(H,117,118)/p-2/b35-33+/t49-,50+,51?,52?,53+,54+,55?,56?,57?,58?,61+,62+,63?,64+,65+,66-,67-,68+,69?,70?,71?,72+,73-,74+,75?,76?,77-,78+,79-,80+,81-,82-,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CV03 CKNFNJPSVMZKLW-RRBORQGPSA-L MNXM24795 GalNAcalpha1-3GalNAcbeta1-3(Fucalpha1-2Galbeta1-3GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C92H164N4O42 0 1998.2882 InChI=1S/C92H164N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-60(108)96-51(52(107)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-123-88-75(120)72(117)78(57(43-101)129-88)132-90-76(121)73(118)79(58(44-102)130-90)133-91-77(122)83(137-87-62(94-49(5)105)81(67(112)55(41-99)127-87)135-85-61(93-48(4)104)69(114)65(110)53(39-97)125-85)80(59(45-103)131-91)134-86-63(95-50(6)106)82(68(113)56(42-100)126-86)136-92-84(71(116)66(111)54(40-98)128-92)138-89-74(119)70(115)64(109)47(3)124-89/h35,37,47,51-59,61-92,97-103,107,109-122H,7-34,36,38-46H2,1-6H3,(H,93,104)(H,94,105)(H,95,106)(H,96,108)/b37-35+/t47?,51-,52+,53?,54?,55?,56?,57?,58?,59?,61?,62?,63?,64+,65-,66-,67-,68-,69+,70?,71-,72+,73+,74-,75?,76?,77?,78+,79-,80-,81+,82+,83+,84?,85+,86-,87-,88+,89+,90-,91-,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AV03 WKQPOZJZNUGCDY-UBCTVZNNSA-N MNXM24796 Galalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C100H178N4O48 0 2204.4813 InChI=1S/C100H178N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(118)104-53(54(117)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)49-135-95-79(130)77(128)87(63(48-113)144-95)148-100-82(133)90(71(122)58(43-108)140-100)151-94-66(102-51(4)115)74(125)85(61(46-111)142-94)146-98-80(131)88(69(120)56(41-106)138-98)149-92-65(101-50(3)114)73(124)84(60(45-110)141-92)145-97-81(132)89(70(121)57(42-107)137-97)150-93-67(103-52(5)116)75(126)86(62(47-112)143-93)147-99-83(134)91(72(123)59(44-109)139-99)152-96-78(129)76(127)68(119)55(40-105)136-96/h36,38,53-63,65-100,105-113,117,119-134H,6-35,37,39-49H2,1-5H3,(H,101,114)(H,102,115)(H,103,116)(H,104,118)/b38-36+/t53-,54+,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68-,69-,70-,71-,72-,73+,74+,75+,76-,77+,78?,79?,80?,81?,82?,83?,84+,85+,86+,87+,88-,89-,90-,91-,92-,93-,94-,95+,96+,97-,98-,99-,100-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BV04 NXHQANOHJBHZOD-BFNUJODJSA-N MNXM24797 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C93H164N5O41 -1 2008.3067 InChI=1S/C93H165N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(113)98-54(55(110)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-126-89-76(121)75(120)80(61(46-103)130-89)134-90-77(122)84(81(62(47-104)131-90)135-86-66(95-51(4)107)72(117)70(115)58(43-100)127-86)137-88-68(97-53(6)109)74(119)79(60(45-102)129-88)133-91-78(123)85(82(63(48-105)132-91)136-87-67(96-52(5)108)73(118)71(116)59(44-101)128-87)139-93(92(124)125)41-56(111)65(94-50(3)106)83(138-93)69(114)57(112)42-99/h37,39,54-63,65-91,99-105,110-112,114-123H,7-36,38,40-49H2,1-6H3,(H,94,106)(H,95,107)(H,96,108)(H,97,109)(H,98,113)(H,124,125)/p-1/b39-37+/t54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,65+,66?,67?,68?,69+,70-,71-,72+,73+,74+,75+,76?,77?,78?,79+,80+,81-,82-,83?,84+,85+,86-,87-,88-,89+,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CX04 SASGVXTWDZKKDK-OBPANOSRSA-M MNXM24798 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C93H162N5O46 -1 2086.2878 InChI=1S/C93H163N5O46/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(110)49(98-60(113)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-129-88-74(123)73(122)79(58(42-105)136-88)139-90-76(125)83(142-89-75(124)82(68(117)55(39-102)133-89)141-87-64(97-48(6)109)80(67(116)54(38-101)132-87)140-86-62(95-46(4)107)71(120)66(115)53(37-100)131-86)70(119)59(137-90)44-130-85-63(96-47(5)108)72(121)78(57(41-104)135-85)138-91-77(126)84(69(118)56(40-103)134-91)144-93(92(127)128)35-51(111)61(94-45(3)106)81(143-93)65(114)52(112)36-99/h31,33,49-59,61-91,99-105,110-112,114-126H,7-30,32,34-44H2,1-6H3,(H,94,106)(H,95,107)(H,96,108)(H,97,109)(H,98,113)(H,127,128)/p-1/b33-31+/t49-,50+,51?,52+,53?,54?,55?,56?,57?,58?,59?,61+,62?,63?,64?,65+,66-,67-,68-,69-,70-,71+,72+,73+,74?,75?,76?,77?,78+,79+,80+,81?,82-,83-,84-,85+,86+,87-,88+,89+,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GP01 RSUQIOOFYOLZRY-CLLKDAGQSA-M MNXM24799 Galbeta1-4GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C74H133N3O33 0 1592.8481 InChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(86)42(77-50(87)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-99-71-61(96)59(94)65(49(38-83)105-71)107-73-62(97)68(56(91)46(35-80)102-73)110-70-52(76-41(4)85)66(54(89)45(34-79)100-70)108-74-63(98)67(55(90)47(36-81)103-74)109-69-51(75-40(3)84)57(92)64(48(37-82)104-69)106-72-60(95)58(93)53(88)44(33-78)101-72/h29,31,42-49,51-74,78-83,86,88-98H,5-28,30,32-39H2,1-4H3,(H,75,84)(H,76,85)(H,77,87)/b31-29+/t42-,43+,44?,45?,46?,47?,48?,49?,51?,52?,53-,54+,55-,56-,57+,58-,59+,60?,61?,62?,63?,64+,65+,66+,67-,68-,69-,70-,71+,72-,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BR01 WZFLMIWTHYTKFU-IRAKSCDOSA-N MNXM24800 10-[3]-ladderane-decanoic acid C22H35O2 -1 331.5126 InChI=1S/C22H36O2/c23-20(24)9-7-5-3-1-2-4-6-8-15-10-11-18-19(14-15)22-17-13-12-16(17)21(18)22/h15-19,21-22H,1-14H2,(H,23,24)/p-1 [O-]C(=O)CCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMFA01140012 LNZVFVDXQMOFRR-UHFFFAOYSA-M MNXM24801 2'-Methoxy-4'-hydroxydihydrochalcone C16H16O3 0 256.2964 InChI=1S/C16H16O3/c1-19-16-11-13(17)8-9-14(16)15(18)10-7-12-5-3-2-4-6-12/h2-6,8-9,11,17H,7,10H2,1H3 COc1cc(O)ccc1C(=O)CCc1ccccc1 lipidmaps:LMPK12120444 CSEOFFVAVSWEAR-UHFFFAOYSA-N MNXM24802 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C86H155N3O37 0 1823.1488 InChI=1S/C86H155N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(99)89-50(51(98)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-113-82-71(110)69(108)75(57(45-95)120-82)121-84-72(111)78(65(104)54(42-92)116-84)125-81-60(88-49(5)97)76(63(102)53(41-91)115-81)123-85-73(112)77(64(103)55(43-93)117-85)124-80-59(87-48(4)96)66(105)74(56(44-94)119-80)122-86-79(68(107)62(101)52(40-90)118-86)126-83-70(109)67(106)61(100)47(3)114-83/h36,38,47,50-57,59-86,90-95,98,100-112H,6-35,37,39-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,99)/b38-36+/t47?,50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61+,62-,63+,64-,65-,66+,67?,68-,69+,70-,71?,72?,73?,74+,75+,76+,77-,78-,79?,80-,81-,82+,83+,84-,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AV04 IRHKJMCLRIGDPM-YVRRMRMOSA-N MNXM24803 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C112H197N5O52 0 2445.7649 InChI=1S/C112H197N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-72(131)117-61(62(130)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-150-107-91(146)89(144)98(70(53-125)160-107)164-110-93(148)100(81(136)66(49-121)155-110)167-105-75(115-59(6)128)85(140)96(68(51-123)158-105)163-111-94(149)101(168-106-76(116-60(7)129)86(141)97(69(52-124)159-106)165-112-102(88(143)79(134)64(47-119)156-112)169-108-90(145)87(142)77(132)56(3)152-108)82(137)71(161-111)55-151-103-74(114-58(5)127)84(139)95(67(50-122)157-103)162-109-92(147)99(80(135)65(48-120)154-109)166-104-73(113-57(4)126)83(138)78(133)63(46-118)153-104/h22-23,42,44,56,61-71,73-112,118-125,130,132-149H,8-21,24-41,43,45-55H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b23-22-,44-42+/t56?,61-,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77+,78-,79-,80-,81-,82-,83+,84+,85+,86+,87?,88-,89+,90-,91?,92?,93?,94?,95+,96+,97+,98+,99-,100-,101-,102?,103+,104-,105-,106-,107+,108+,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EG08 OXQBRRLJMSZHGP-XVSIZCQESA-N MNXM24804 Peonidin 3-[6-(rhamnosyl)-2-(xylosyl)glucoside] C33H40O19 0 740.6593 InChI=1S/C33H40O19/c1-11-22(38)25(41)28(44)31(48-11)47-10-21-24(40)26(42)30(52-32-27(43)23(39)17(37)9-46-32)33(51-21)50-20-8-14-16(36)6-13(34)7-18(14)49-29(20)12-3-4-15(35)19(5-12)45-2/h3-8,11,17,21-28,30-33,37-44H,9-10H2,1-2H3,(H2-,34,35,36)/t11?,17-,21?,22+,23+,24-,25?,26+,27?,28+,30?,31-,32+,33-/m1/s1 COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1OC(CO[C@@H]2OC(C)[C@H](O)C(O)[C@@H]2O)[C@@H](O)[C@H](O)C1O[C@@H]1OC[C@@H](O)[C@H](O)C1O lipidmaps:LMPK12010259 QPRUMSQUWSXDAQ-PMXYPJQNSA-N MNXM24805 Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C80H145N3O33 0 1677.0076 InChI=1S/C80H145N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(93)83-48(49(92)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-105-77-67(102)65(100)72(55(44-89)111-77)114-80-69(104)74(61(96)52(41-86)108-80)116-76-58(82-47(4)91)63(98)71(54(43-88)110-76)113-79-68(103)73(60(95)51(40-85)107-79)115-75-57(81-46(3)90)62(97)70(53(42-87)109-75)112-78-66(101)64(99)59(94)50(39-84)106-78/h35,37,48-55,57-80,84-89,92,94-104H,5-34,36,38-45H2,1-4H3,(H,81,90)(H,82,91)(H,83,93)/b37-35+/t48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59-,60-,61-,62+,63+,64-,65+,66?,67?,68?,69?,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AL04 QHFHFOYQVYXGGJ-FABFDYIQSA-N MNXM24806 24-Nor-5beta-cholane-3alpha,7alpha,12alpha,23-tetrol C23H40O4 0 380.5613 InChI=1S/C23H40O4/c1-13(7-9-24)16-4-5-17-21-18(12-20(27)23(16,17)3)22(2)8-6-15(25)10-14(22)11-19(21)26/h13-21,24-27H,4-12H2,1-3H3/t13-,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1 [H][C@@](C)(CCO)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04060003 SLNNQUHVOGVMBG-ZTSBSJDLSA-N MNXM24807 Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505EB00 MNXM24808 6Z-Nonen-1-ol C9H18O 0 142.2386 InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h3-4,10H,2,5-9H2,1H3/b4-3- CC\C=C/CCCCCO lipidmaps:LMFA05000135 XJHRZBIBSSVCEL-ARJAWSKDSA-N MNXM24809 KDNalpha2-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C71H127N2O31 -1 1504.7634 InChI=1S/C71H128N2O31/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-50(83)73-42(43(80)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)40-95-67-58(90)57(89)61(49(39-78)99-67)100-68-59(91)63(55(87)47(37-76)97-68)102-66-51(72-41(3)79)62(54(86)46(36-75)96-66)101-69-60(92)65(56(88)48(38-77)98-69)104-71(70(93)94)34-44(81)52(84)64(103-71)53(85)45(82)35-74/h30,32,42-49,51-69,74-78,80-82,84-92H,4-29,31,33-40H2,1-3H3,(H,72,79)(H,73,83)(H,93,94)/p-1/b32-30+/t42-,43+,44?,45+,46?,47?,48?,49?,51?,52+,53+,54+,55-,56-,57+,58?,59?,60?,61+,62+,63-,64?,65-,66-,67+,68-,69-,71-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EB02 HWENVIXFSJFDIG-JAQUFLOLSA-M MNXM24810 6E-Dodecen-1-ol C12H24O 0 184.3184 InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,13H,2-5,8-12H2,1H3/b7-6+ CCCCC\C=C\CCCCCO lipidmaps:LMFA05000147 IENBWMQKVZLORT-VOTSOKGWSA-N MNXM24811 24-ethylcholesta-5,7,23Z-trien-3beta-ol C29H48O 0 412.6908 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h9-10,19-20,23-27,30H,7-8,11-18H2,1-6H3/b21-9-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 [H][C@@](C)(C\C=C(\CC)C(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01040166 JNYKCGNCXSSXEF-MKWBHZTKSA-N MNXM24812 13,13-dimethyl-tetradecanoic acid C16H31O2 -1 255.4167 InChI=1S/C16H32O2/c1-16(2,3)14-12-10-8-6-4-5-7-9-11-13-15(17)18/h4-14H2,1-3H3,(H,17,18)/p-1 CC(C)(C)CCCCCCCCCCCC([O-])=O lipidmaps:LMFA01020289 WPAIKZNPOIBQQC-UHFFFAOYSA-M MNXM24813 Galbeta1-4GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C87H153N4O41 -1 1911.1485 InChI=1S/C87H154N4O41/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(105)91-48(49(102)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-119-82-70(114)68(112)74(56(42-97)124-82)127-85-72(116)79(132-87(86(117)118)36-50(103)59(88-45(3)99)77(131-87)62(106)51(104)37-92)75(57(43-98)125-85)128-81-61(90-47(5)101)76(64(108)53(39-94)120-81)129-84-71(115)78(65(109)54(40-95)122-84)130-80-60(89-46(4)100)66(110)73(55(41-96)123-80)126-83-69(113)67(111)63(107)52(38-93)121-83/h32,34,48-57,59-85,92-98,102-104,106-116H,6-31,33,35-44H2,1-5H3,(H,88,99)(H,89,100)(H,90,101)(H,91,105)(H,117,118)/p-1/b34-32+/t48-,49+,50?,51+,52?,53?,54?,55?,56?,57?,59+,60?,61?,62+,63-,64-,65-,66+,67-,68+,69?,70?,71?,72?,73+,74+,75-,76+,77?,78-,79+,80-,81-,82+,83-,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BU02 LSUPOVAMOQRGPW-MHNBDFTASA-M MNXM24814 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C112H197N5O56 0 2509.7625 InChI=1S/C112H197N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-68(131)117-57(58(130)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)49-152-106-90(149)87(146)94(66(48-125)163-106)165-109-91(150)97(79(138)63(45-122)159-109)169-104-71(115-55(7)128)95(77(136)61(43-120)157-104)167-110-92(151)98(81(140)67(164-110)50-153-102-70(114-54(6)127)83(142)93(65(47-124)162-102)166-111-100(86(145)76(135)60(42-119)160-111)172-107-88(147)84(143)73(132)51(3)154-107)170-105-72(116-56(8)129)96(78(137)62(44-121)158-105)168-112-101(173-108-89(148)85(144)74(133)52(4)155-108)99(80(139)64(46-123)161-112)171-103-69(113-53(5)126)82(141)75(134)59(41-118)156-103/h37,39,51-52,57-67,69-112,118-125,130,132-151H,9-36,38,40-50H2,1-8H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b39-37+/t51?,52?,57-,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73+,74+,75-,76-,77+,78+,79-,80-,81-,82+,83+,84?,85?,86-,87+,88-,89-,90?,91?,92?,93+,94+,95+,96+,97-,98-,99-,100?,101?,102+,103+,104-,105-,106+,107+,108+,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BP03 VZVRENLAVAJNQV-YHJVFFHNSA-N MNXM24815 2-methyl-4-oxo-pentadecanoic acid C16H29O3 -1 269.4002 InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-14(2)16(18)19/h14H,3-13H2,1-2H3,(H,18,19)/p-1 CCCCCCCCCCCC(=O)CC(C)C([O-])=O lipidmaps:LMFA01060104 GVHVXECTVZRTNB-UHFFFAOYSA-M MNXM24816 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C115H200N5O59 -1 2596.8171 InChI=1S/C115H201N5O59/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-70(137)120-58(59(134)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)51-158-107-88(151)85(148)94(67(48-127)168-107)170-111-90(153)102(80(143)63(44-123)162-111)177-105-73(118-56(7)132)98(173-108-86(149)83(146)75(138)52(3)159-108)95(68(49-128)166-105)171-112-91(154)100(78(141)64(45-124)163-112)175-104-72(117-55(6)131)82(145)93(66(47-126)165-104)169-110-89(152)101(79(142)62(43-122)161-110)176-106-74(119-57(8)133)99(174-109-87(150)84(147)76(139)53(4)160-109)96(69(50-129)167-106)172-113-92(155)103(81(144)65(46-125)164-113)179-115(114(156)157)41-60(135)71(116-54(5)130)97(178-115)77(140)61(136)42-121/h37,39,52-53,58-69,71-113,121-129,134-136,138-155H,9-36,38,40-51H2,1-8H3,(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,137)(H,156,157)/p-1/b39-37+/t52?,53?,58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,68?,69?,71+,72?,73?,74?,75+,76+,77+,78-,79-,80-,81-,82+,83?,84?,85+,86-,87-,88?,89?,90?,91?,92?,93+,94+,95+,96+,97?,98+,99+,100-,101-,102-,103-,104-,105-,106-,107+,108+,109+,110-,111-,112-,113-,115-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FV03 UIJLUKSIUPXREY-POQKNSIXSA-M MNXM24817 Europinidin 3-galactoside C23H24O12 0 492.4295 InChI=1S/C23H24O12/c1-31-13-5-10(25)6-14-11(13)7-16(34-23-21(30)20(29)19(28)17(8-24)35-23)22(33-14)9-3-12(26)18(27)15(4-9)32-2/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/t17?,19-,20?,21?,23+/m0/s1 COc1cc(cc(O)c1O)-c1[o+]c2cc([O-])cc(OC)c2cc1O[C@@H]1OC(CO)[C@H](O)C(O)C1O lipidmaps:LMPK12010414 IMXDUPARSULLGK-SCGXAJNFSA-N MNXM24818 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C91H159N4O45 -1 2029.2365 InChI=1S/C91H160N4O45/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(106)48(95-58(109)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-125-85-71(119)69(117)75(55(40-100)131-85)133-89-74(122)82(77(57(42-102)132-89)134-83-60(93-46(5)104)67(115)64(112)52(37-97)127-83)138-87-72(120)80(65(113)53(38-98)128-87)137-84-61(94-47(6)105)79(136-86-70(118)68(116)62(110)44(3)126-86)76(56(41-101)130-84)135-88-73(121)81(66(114)54(39-99)129-88)140-91(90(123)124)35-50(107)59(92-45(4)103)78(139-91)63(111)51(108)36-96/h31,33,44,48-57,59-89,96-102,106-108,110-122H,7-30,32,34-43H2,1-6H3,(H,92,103)(H,93,104)(H,94,105)(H,95,109)(H,123,124)/p-1/b33-31+/t44?,48-,49+,50?,51+,52?,53?,54?,55?,56?,57?,59+,60?,61?,62+,63+,64-,65-,66-,67+,68?,69+,70-,71?,72?,73?,74?,75+,76+,77-,78?,79+,80-,81-,82+,83-,84-,85+,86+,87+,88-,89-,91-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GI01 JDDSWVRXKXKBIR-NUCOVBFRSA-M MNXM24819 GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C100H177N5O48 0 2217.4801 InChI=1S/C100H177N5O48/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-64(119)105-53(54(118)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-136-96-81(132)79(130)88(62(46-113)145-96)150-99-83(134)90(72(123)58(42-109)141-99)152-94-67(103-51(5)116)77(128)87(61(45-112)143-94)149-100-84(135)91(73(124)63(146-100)48-137-92-66(102-50(4)115)75(126)85(59(43-110)142-92)147-97-80(131)78(129)70(121)56(40-107)139-97)153-95-68(104-52(6)117)76(127)86(60(44-111)144-95)148-98-82(133)89(71(122)57(41-108)140-98)151-93-65(101-49(3)114)74(125)69(120)55(39-106)138-93/h35,37,53-63,65-100,106-113,118,120-135H,7-34,36,38-48H2,1-6H3,(H,101,114)(H,102,115)(H,103,116)(H,104,117)(H,105,119)/b37-35+/t53-,54+,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68?,69-,70-,71-,72-,73-,74+,75+,76+,77+,78-,79+,80?,81?,82?,83?,84?,85+,86+,87+,88+,89-,90-,91-,92+,93+,94-,95-,96+,97-,98-,99-,100-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EM03 IBAIQJWFTIQCPK-CKZHULQMSA-N MNXM24820 Galalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C76H138N2O32 0 1591.9031 InChI=1S/C76H138N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(86)78-45(46(85)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-99-72-64(97)61(94)66(51(41-83)105-72)106-75-65(98)68(57(90)49(39-81)103-75)108-71-53(77-44(4)84)67(56(89)48(38-80)101-71)107-76-70(110-73-62(95)59(92)54(87)43(3)100-73)69(58(91)50(40-82)104-76)109-74-63(96)60(93)55(88)47(37-79)102-74/h33,35,43,45-51,53-76,79-83,85,87-98H,5-32,34,36-42H2,1-4H3,(H,77,84)(H,78,86)/b35-33+/t43?,45-,46+,47?,48?,49?,50?,51?,53?,54+,55-,56+,57-,58-,59?,60-,61+,62-,63?,64?,65?,66+,67+,68-,69-,70?,71-,72+,73+,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AE03 SFCGKMQEARRJIP-DKUCSNEDSA-N MNXM24821 3',4'-Dihydroxy-7-methoxyflavan C16H16O4 0 272.2958 InChI=1S/C16H16O4/c1-19-12-5-2-10-4-7-15(20-16(10)9-12)11-3-6-13(17)14(18)8-11/h2-3,5-6,8-9,15,17-18H,4,7H2,1H3/t15-/m0/s1 COc1ccc2CC[C@H](Oc2c1)c1ccc(O)c(O)c1 lipidmaps:LMPK12020244 RFPAIRSYRWTZLD-HNNXBMFYSA-N MNXM24822 4,10-undecadiynal C11H14O 0 162.2283 InChI=1S/C11H14O/c1-2-3-4-5-6-7-8-9-10-11-12/h1,11H,3-6,9-10H2 [H]C(=O)CCC#CCCCCC#C lipidmaps:LMFA06000070 UWQTVOGCRQIRPD-UHFFFAOYSA-N MNXM24823 cholest-5-en-23-yn-3beta-ol C27H42O 0 382.6218 InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@](C)(CC#CC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01010289 DGVAMOFXXLTRHE-DPAQBDIFSA-N MNXM24824 3alpha,4beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/p-1/t13-,14+,15-,16+,17-,18+,19-,20+,22-,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])[C@@H](O)[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010077 FRYVQXCDSBCDAU-AKDOOQIZSA-M MNXM24825 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C96H169N5O47 0 2145.3744 InChI=1S/C96H169N5O47/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(113)50(101-60(114)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)43-131-92-78(128)76(126)81(58(42-108)140-92)142-94-79(129)84(70(120)56(40-106)138-94)145-90-63(99-48(6)111)82(68(118)54(38-104)136-90)143-95-80(130)85(72(122)59(141-95)44-132-88-61(97-46(4)109)73(123)66(116)52(36-102)134-88)146-91-64(100-49(7)112)83(69(119)55(39-105)137-91)144-96-87(148-93-77(127)75(125)65(115)45(3)133-93)86(71(121)57(41-107)139-96)147-89-62(98-47(5)110)74(124)67(117)53(37-103)135-89/h32,34,45,50-59,61-96,102-108,113,115-130H,8-31,33,35-44H2,1-7H3,(H,97,109)(H,98,110)(H,99,111)(H,100,112)(H,101,114)/b34-32+/t45?,50-,51+,52?,53?,54?,55?,56?,57?,58?,59?,61?,62?,63?,64?,65+,66+,67-,68+,69+,70-,71-,72-,73+,74+,75?,76+,77-,78?,79?,80?,81+,82+,83+,84-,85-,86-,87?,88+,89+,90-,91-,92+,93+,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BF01 PFDUSNIAGGTHTA-TYOFDVNNSA-N MNXM24826 2-heptenedial C7H10O2 0 126.1531 InChI=1S/C7H10O2/c8-6-4-2-1-3-5-7-9/h2,4,6-7H,1,3,5H2/b4-2+ [H]C(=O)CCC\C=C\C([H])=O lipidmaps:LMFA06000027 UINBCLLBJYJCNK-DUXPYHPUSA-N MNXM24827 Delphinidin 3-(6-p-coumaroylglucoside)-5-[6-(malonyl)-4-(rhamnosyl)glucoside)] C45H47O26 -1 1003.8396 InChI=1S/C45H48O26/c1-16-32(54)35(57)38(60)43(65-16)71-42-28(15-64-31(53)13-29(50)51)70-45(40(62)37(42)59)67-25-11-20(47)10-24-21(25)12-26(41(66-24)18-8-22(48)33(55)23(49)9-18)68-44-39(61)36(58)34(56)27(69-44)14-63-30(52)7-4-17-2-5-19(46)6-3-17/h2-12,16,27-28,32,34-40,42-45,54,56-62H,13-15H2,1H3,(H5-,46,47,48,49,50,51,52,55)/p-1/t16?,27?,28?,32-,34+,35?,36-,37+,38-,39?,40?,42+,43-,44+,45+/m0/s1 CC1O[C@@H](O[C@@H]2C(COC(=O)CC([O-])=O)O[C@@H](Oc3cc([O-])cc4[o+]c(c(O[C@@H]5OC(COC(=O)\C=C\c6ccc(O)cc6)[C@@H](O)[C@H](O)C5O)cc34)-c3cc(O)c(O)c(O)c3)C(O)[C@H]2O)[C@@H](O)C(O)[C@H]1O lipidmaps:LMPK12010327 WIYOLNLUBXVUBR-JJQZUHQMSA-M MNXM24829 24-Nor-5beta-chol-22-ene-3alpha,7beta-diol C23H38O2 0 346.5466 InChI=1S/C23H38O2/c1-5-14(2)17-6-7-18-21-19(9-11-23(17,18)4)22(3)10-8-16(24)12-15(22)13-20(21)25/h5,14-21,24-25H,1,6-13H2,2-4H3/t14-,15+,16-,17-,18+,19+,20+,21+,22+,23-/m1/s1 [H][C@@](C)(C=C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04060015 ZIEYYQLAVAIGCP-KHLWDBHXSA-N MNXM24830 (Z)-4-Heptenal C7H12O 0 112.1696 InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3- CC\C=C/CCC=O hmdb:HMDB31483 VVGOCOMZRGWHPI-ARJAWSKDSA-N MNXM24831 KDNalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C73H131N2O31 -1 1532.8166 InChI=1S/C73H132N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-52(84)75-44(45(81)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)41-97-69-62(93)60(91)65(50(40-79)101-69)104-71-63(94)66(57(88)48(38-77)99-71)105-68-53(74-43(3)80)58(89)64(49(39-78)100-68)103-70-61(92)59(90)56(87)51(102-70)42-98-73(72(95)96)36-46(82)54(85)67(106-73)55(86)47(83)37-76/h32,34,44-51,53-71,76-79,81-83,85-94H,4-31,33,35-42H2,1-3H3,(H,74,80)(H,75,84)(H,95,96)/p-1/b34-32+/t44-,45+,46?,47+,48?,49?,50?,51?,53?,54+,55+,56-,57-,58+,59-,60+,61?,62?,63?,64+,65+,66-,67?,68-,69+,70-,71-,73+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GG03 OLOVKZGZMRIUQK-ZDNNDTOYSA-M MNXM24832 9,12,14-octadecatrienoic acid C18H29O2 -1 277.4222 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-7,9-10H,2-3,8,11-17H2,1H3,(H,19,20)/p-1/b5-4+,7-6+,10-9+ CCC\C=C\C=C\C\C=C\CCCCCCCC([O-])=O lipidmaps:LMFA01030151 WLRRKOLEXBNXGR-ZYXMWXIMSA-M MNXM24833 Malvidin 3-glucoside-4-vinylguaiacol C32H30O14 0 638.5722 InChI=1S/C32H30O14/c1-40-19-6-13(4-5-17(19)35)18-11-16-25-20(43-18)9-15(34)10-21(25)44-30(14-7-22(41-2)26(36)23(8-14)42-3)31(16)46-32-29(39)28(38)27(37)24(12-33)45-32/h4-11,24,27-29,32-33,37-39H,12H2,1-3H3,(H2-,34,35,36)/t24-,27-,28?,29?,32+/m1/s1 COc1cc(ccc1O)-c1cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)C(O)C3O)c([o+]c3cc([O-])cc(o1)c23)-c1cc(OC)c(O)c(OC)c1 lipidmaps:LMPK12010437 QARRSDFIUQJIHX-RVPLXSFISA-N MNXM24834 (13Z)-octadecen-1-ol C18H36O 0 268.4778 InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,19H,2-4,7-18H2,1H3/b6-5- CCCC\C=C/CCCCCCCCCCCCO chebi:78805 XHJRPRSNHKNGLW-WAYWQWQTSA-N MNXM24835 12-tridecynoic acid C13H21O2 -1 209.3052 InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h1H,3-12H2,(H,14,15)/p-1 [O-]C(=O)CCCCCCCCCCC#C lipidmaps:LMFA01030605 HWIFJCZFXIICIS-UHFFFAOYSA-M MNXM24836 9-Hydroxy-3,5,7,11,13,15,17-octaoxo-octadecanoyl-[acp] C18H21O9SR 0 CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] chebi:31152 MNXM24837 7alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C lipidmaps:LMST04010054 ZHCAAZIHTDCFJX-YYPSVLEDSA-M MNXM24838 Pelargonidin 3-(6''-p-coumarylglucoside)-5-(4'''-malonylglucoside) C39H37O20 -1 825.6996 InChI=1S/C39H38O20/c40-15-26-37(59-30(47)14-28(44)45)33(50)35(52)39(57-26)55-24-12-21(43)11-23-22(24)13-25(36(54-23)18-4-8-20(42)9-5-18)56-38-34(51)32(49)31(48)27(58-38)16-53-29(46)10-3-17-1-6-19(41)7-2-17/h1-13,26-27,31-35,37-40,48-52H,14-16H2,(H3-,41,42,43,44,45,46)/p-1/t26?,27?,31-,32?,33-,34?,35?,37-,38-,39-/m1/s1 OCC1O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)C(O)C4O)cc23)-c2ccc(O)cc2)C(O)[C@@H](O)[C@@H]1OC(=O)CC([O-])=O lipidmaps:LMPK12010048 MDEOANVPTRUJEP-TWXJYNGASA-M MNXM24839 (E)-2-Octen-1-ol C8H16O 0 128.212 InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6- CCCCC\C=C/CO chebi:89054 AYQPVPFZWIQERS-SREVYHEPSA-N MNXM24840 11-Oxo-5beta-cholan-24-oic Acid C24H37O3 -1 373.5493 InChI=1S/C24H38O3/c1-15(7-12-21(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)22(17)20(25)14-24(18,19)3/h15-19,22H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16+,17+,18-,19+,22-,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C lipidmaps:LMST04010289 FGDXIZHFWGVASQ-WJWIFTCOSA-M MNXM24841 NeuAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C87H156N3O36 -1 1820.1686 InChI=1S/C87H157N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(102)90-53(54(99)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-115-82-71(109)70(108)76(61(49-96)120-82)122-83-73(111)79(67(105)58(46-93)116-83)124-84-72(110)78(66(104)57(45-92)117-84)123-81-64(89-52(4)98)69(107)75(60(48-95)119-81)121-85-74(112)80(68(106)59(47-94)118-85)126-87(86(113)114)43-55(100)63(88-51(3)97)77(125-87)65(103)56(101)44-91/h39,41,53-61,63-85,91-96,99-101,103-112H,5-38,40,42-50H2,1-4H3,(H,88,97)(H,89,98)(H,90,102)(H,113,114)/p-1/b41-39+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65+,66-,67-,68-,69+,70+,71?,72?,73?,74?,75+,76+,77?,78-,79-,80-,81-,82+,83-,84+,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GW06 IMDUSHDNHZQYBW-WTWIHBCSSA-M MNXM24842 Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside] C44H50O24 0 962.8534 InChI=1S/C44H50O24/c1-16-40(68-30(49)7-5-17-4-6-21(47)25(8-17)59-2)36(55)39(58)42(62-16)61-15-29-33(52)35(54)38(57)44(67-29)65-27-13-20-23(63-41(27)18-9-22(48)31(50)26(10-18)60-3)11-19(46)12-24(20)64-43-37(56)34(53)32(51)28(14-45)66-43/h4-13,16,28-29,32-40,42-45,51-58H,14-15H2,1-3H3,(H3-,46,47,48,49,50)/t16?,28?,29?,32-,33-,34+,35+,36?,37?,38?,39+,40+,42-,43-,44-/m1/s1 COc1cc(\C=C\C(=O)O[C@H]2C(C)O[C@@H](OCC3O[C@@H](Oc4cc5c(O[C@@H]6OC(CO)[C@@H](O)[C@H](O)C6O)cc([O-])cc5[o+]c4-c4cc(O)c(O)c(OC)c4)C(O)[C@@H](O)[C@@H]3O)[C@@H](O)C2O)ccc1O lipidmaps:LMPK12010370 DIZCGGRSLSQEOO-VQYSLYCWSA-N MNXM24843 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(GlcNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C113H195N6O60 -1 2597.7621 InChI=1S/C113H196N6O60/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-56(134)55(119-68(137)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)47-158-106-88(152)86(150)95(66(46-128)168-106)172-108-89(153)97(77(141)60(40-122)162-108)174-104-72(117-53(7)132)83(147)92(64(44-126)166-104)170-109-90(154)98(175-105-73(118-54(8)133)84(148)93(65(45-127)167-105)171-110-91(155)99(78(142)61(41-123)163-110)179-113(112(156)157)37-57(135)69(114-50(4)129)96(178-113)75(139)58(136)38-120)80(144)67(169-109)48-159-102-71(116-52(6)131)82(146)94(63(43-125)165-102)173-111-101(177-107-87(151)85(149)74(138)49(3)160-107)100(79(143)62(42-124)164-111)176-103-70(115-51(5)130)81(145)76(140)59(39-121)161-103/h33,35,49,55-67,69-111,120-128,134-136,138-155H,9-32,34,36-48H2,1-8H3,(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,137)(H,156,157)/p-1/b35-33+/t49?,55-,56+,57?,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,69+,70?,71?,72?,73?,74+,75+,76+,77-,78-,79-,80-,81+,82+,83+,84+,85?,86+,87-,88?,89?,90?,91?,92+,93+,94+,95+,96?,97-,98-,99-,100-,101?,102+,103-,104-,105-,106+,107+,108-,109-,110-,111-,113-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GA01 BOWBSVGFYVWBKL-KKDLLPAESA-M MNXM24844 2,6-dimethyl-tetradecanoic acid C16H31O2 -1 255.4167 InChI=1S/C16H32O2/c1-4-5-6-7-8-9-11-14(2)12-10-13-15(3)16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)/p-1 CCCCCCCCC(C)CCCC(C)C([O-])=O lipidmaps:LMFA01020038 GZYWCKOFFXOPCO-UHFFFAOYSA-M MNXM24845 Malvidin 3-O-[6-O-[4-O-[4-O-(6-O-caffeoyl-beta-D-glucopyranosyl)-p-coumaroyl]-alpha-L-rhamnosyl]-beta-D-glucopyranoside]-5-O-beta-D-glucopyranoside C59H66O31 0 1271.1367 InChI=1S/C59H66O31/c1-23-54(90-41(65)13-7-24-4-9-28(10-5-24)83-57-50(74)47(71)44(68)38(88-57)21-80-40(64)12-8-25-6-11-30(62)31(63)14-25)49(73)53(77)56(82-23)81-22-39-45(69)48(72)52(76)59(89-39)86-36-19-29-32(84-55(36)26-15-34(78-2)42(66)35(16-26)79-3)17-27(61)18-33(29)85-58-51(75)46(70)43(67)37(20-60)87-58/h4-19,23,37-39,43-54,56-60,67-77H,20-22H2,1-3H3,(H3-,61,62,63,64,66)/b13-7+/t23?,37?,38?,39-,43-,44-,45-,46+,47+,48?,49?,50?,51?,52?,53+,54+,56-,57-,58-,59-/m1/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2OC(C)[C@H](OC(=O)\C=C\c3ccc(O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)C4O)cc3)C(O)[C@@H]2O)[C@@H](O)C(O)C1O lipidmaps:LMPK12010396 NSQMDSRNPIHQIW-PNMYQUMPSA-N MNXM24846 13-keto-9Z,11E,15Z-octadecatrienoic acid C18H27O3 -1 291.4057 InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,11-3-,15-12+ CC\C=C/CC(=O)\C=C\C=C/CCCCCCCC([O-])=O lipidmaps:LMFA02000028 BNMYUQILBYIYOG-JDTPQGGVSA-M MNXM24847 2,4-dimethyl-2-pentacosenoic acid C27H51O2 -1 407.6932 InChI=1S/C27H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(2)24-26(3)27(28)29/h24-25H,4-23H2,1-3H3,(H,28,29)/p-1/b26-24+ CCCCCCCCCCCCCCCCCCCCCC(C)\C=C(/C)C([O-])=O lipidmaps:LMFA01020256 BXPRTTBUCAXWGA-SHHOIMCASA-M MNXM24848 18-bromo-octadecanoic acid C18H34BrO2 -1 362.366 InChI=1S/C18H35BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-17H2,(H,20,21)/p-1 [O-]C(=O)CCCCCCCCCCCCCCCCCBr lipidmaps:LMFA01090014 BSDAIZFMQYOAFY-UHFFFAOYSA-M MNXM24849 Galalpha1-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C78H142N2O33 0 1635.9557 InChI=1S/C78H142N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-54(89)80-46(47(88)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)44-102-74-64(98)61(95)68(52(42-85)107-74)109-76-65(99)62(96)69(53(43-86)108-76)110-77-66(100)71(58(92)50(40-83)105-77)112-73-55(79-45(3)87)70(57(91)49(39-82)103-73)111-78-67(101)72(59(93)51(41-84)106-78)113-75-63(97)60(94)56(90)48(38-81)104-75/h34,36,46-53,55-78,81-86,88,90-101H,4-33,35,37-44H2,1-3H3,(H,79,87)(H,80,89)/b36-34+/t46-,47+,48?,49?,50?,51?,52?,53?,55?,56-,57-,58-,59-,60-,61+,62+,63?,64?,65?,66?,67?,68+,69-,70+,71-,72-,73-,74+,75+,76-,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BF04 UPDGPYSHRUGECU-DGPIGGRXSA-N MNXM24850 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C88H157N3O41 0 1913.1837 InChI=1S/C88H157N3O41/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-56(101)91-48(49(100)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-117-83-71(114)67(110)74(53(40-95)125-83)126-87-72(115)79(62(105)51(38-93)121-87)131-82-58(90-47(6)99)78(76(55(42-97)124-82)128-85-69(112)65(108)60(103)45(4)119-85)130-88-73(116)80(63(106)52(39-94)122-88)132-81-57(89-46(5)98)77(129-86-70(113)66(109)61(104)50(37-92)120-86)75(54(41-96)123-81)127-84-68(111)64(107)59(102)44(3)118-84/h33,35,44-45,48-55,57-88,92-97,100,102-116H,7-32,34,36-43H2,1-6H3,(H,89,98)(H,90,99)(H,91,101)/b35-33+/t44?,45?,48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59+,60+,61-,62-,63-,64?,65?,66-,67+,68-,69-,70?,71?,72?,73?,74+,75+,76+,77+,78+,79-,80-,81-,82-,83+,84+,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BT02 ACOJXDWKMOZYQS-GQNYGLIASA-N MNXM24852 7Z-nonadecenoic acid C19H35O2 -1 295.4805 InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h12-13H,2-11,14-18H2,1H3,(H,20,21)/p-1/b13-12- CCCCCCCCCCC\C=C/CCCCCC([O-])=O lipidmaps:LMFA01030364 MBSJMRUSWQBXNI-SEYXRHQNSA-M MNXM24853 Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C96H172N4O43 0 2070.3939 InChI=1S/C96H172N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(112)100-54(55(111)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-128-92-80(125)77(122)86(62(48-107)136-92)141-95-81(126)87(70(115)58(44-103)132-95)142-90-67(99-53(5)110)74(119)85(61(47-106)135-90)140-96-82(127)88(143-91-66(98-52(4)109)73(118)84(60(46-105)134-91)139-94-79(124)76(121)69(114)57(43-102)131-94)71(116)63(137-96)50-129-89-65(97-51(3)108)72(117)83(59(45-104)133-89)138-93-78(123)75(120)68(113)56(42-101)130-93/h38,40,54-63,65-96,101-107,111,113-127H,6-37,39,41-50H2,1-5H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/b40-38+/t54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68-,69-,70-,71-,72+,73+,74+,75-,76-,77+,78?,79?,80?,81?,82?,83+,84+,85+,86+,87-,88-,89+,90-,91-,92+,93-,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AP05 GDHJOWHAJHRIID-DBWOPDFKSA-N MNXM24854 6,7,2',4',5'-Pentamethoxyisoflavone C20H20O7 0 372.3686 InChI=1S/C20H20O7/c1-22-14-8-18(25-4)16(23-2)6-11(14)13-10-27-15-9-19(26-5)17(24-3)7-12(15)20(13)21/h6-10H,1-5H3 COc1cc(OC)c(cc1OC)-c1coc2cc(OC)c(OC)cc2c1=O lipidmaps:LMPK12050120 ADVSBKKAOLGTQF-UHFFFAOYSA-N MNXM24855 2',3'-Dihydroxy-4',6'-dimethoxydihydrochalcone C17H18O5 0 302.3218 InChI=1S/C17H18O5/c1-21-13-10-14(22-2)16(19)17(20)15(13)12(18)9-8-11-6-4-3-5-7-11/h3-7,10,19-20H,8-9H2,1-2H3 COc1cc(OC)c(C(=O)CCc2ccccc2)c(O)c1O lipidmaps:LMPK12120557 RZFPYTZZSXAWPH-UHFFFAOYSA-N MNXM24856 3alpha,12alpha-Dihydroxy-5beta-chol-7-en-24-oic Acid C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h6,14-16,18-21,25-26H,4-5,7-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,18-,19+,20+,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])C3=CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010222 OZHBCCBNHOZTLX-NPSARUHUSA-M MNXM24857 Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C96H171N3O41 0 2023.3804 InChI=1S/C96H171N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-64(109)99-56(57(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-125-91-79(122)76(119)82(62(49-104)133-91)134-94-80(123)86(71(114)60(47-102)129-94)138-89-65(97-54(5)106)84(70(113)59(46-101)128-89)136-95-81(124)87(72(115)61(48-103)130-95)139-90-66(98-55(6)107)85(137-92-77(120)73(116)67(110)52(3)126-92)83(63(50-105)132-90)135-96-88(75(118)69(112)58(45-100)131-96)140-93-78(121)74(117)68(111)53(4)127-93/h21-22,41,43,52-53,56-63,65-96,100-105,108,110-124H,7-20,23-40,42,44-51H2,1-6H3,(H,97,106)(H,98,107)(H,99,109)/b22-21-,43-41+/t52?,53?,56-,57+,58?,59?,60?,61?,62?,63?,65?,66?,67+,68+,69-,70+,71-,72-,73?,74?,75-,76+,77-,78-,79?,80?,81?,82+,83+,84+,85+,86-,87-,88?,89-,90-,91+,92+,93+,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AW08 GOXUILMFWQAGGY-WJGNXFNZSA-N MNXM24858 Nonadecanal C19H38O 0 282.5044 InChI=1S/C19H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h19H,2-18H2,1H3 [H]C(=O)CCCCCCCCCCCCCCCCCC lipidmaps:LMFA06000247 SXIYYZWCMUFWBW-UHFFFAOYSA-N MNXM24859 Delphinidin 3-glucoside-5-(6-caffeoylglucoside)-3'-(6-(E)-p-coumaroylglucoside) C51H52O27 0 1096.9424 InChI=1S/C51H52O27/c52-17-33-39(61)42(64)45(67)51(76-33)75-32-16-25-29(14-24(54)15-30(25)73-49-46(68)43(65)40(62)34(77-49)18-71-37(59)10-5-21-3-8-26(55)27(56)11-21)72-48(32)22-12-28(57)38(60)31(13-22)74-50-47(69)44(66)41(63)35(78-50)19-70-36(58)9-4-20-1-6-23(53)7-2-20/h1-16,33-35,39-47,49-52,61-69H,17-19H2,(H5-,53,54,55,56,57,58,59,60)/t33?,34?,35?,39-,40-,41-,42+,43+,44+,45?,46?,47?,49-,50-,51-/m1/s1 OCC1O[C@@H](Oc2cc3c(O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)C4O)cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O[C@@H]3OC(COC(=O)\C=C\c4ccc(O)cc4)[C@@H](O)[C@H](O)C3O)c2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010344 NGHBISJTUIJEBT-YPESTSDPSA-N MNXM24860 5,7,3',4'-Tetrahydroxy-3,6,8-trimethoxyflavone C18H15O9 -1 375.3068 InChI=1S/C18H16O9/c1-24-16-11(21)10-12(22)17(25-2)14(7-4-5-8(19)9(20)6-7)27-15(10)18(26-3)13(16)23/h4-6,19-21,23H,1-3H3/p-1 COc1c([O-])c(OC)c2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O lipidmaps:LMPK12113330 AOOSHVWNBJZOEH-UHFFFAOYSA-M MNXM24861 8-hydroxy-(5Z,9E,11Z,14Z)-eicosatetraenoate C20H31O3 -1 319.4589 InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-11-,16-13+ CCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O chebi:90716 NLUNAYAEIJYXRB-HEJOTXCHSA-M MNXM24862 5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide C23H19O14 -1 519.3891 InChI=1S/C23H20O14/c1-32-20-14(26)12-10(5-11-19(13(12)25)34-6-33-11)35-18(20)7-2-3-9(8(24)4-7)36-23-17(29)15(27)16(28)21(37-23)22(30)31/h2-5,15-17,21,23-25,27-29H,6H2,1H3,(H,30,31)/p-1/t15?,16-,17?,21?,23+/m0/s1 COc1c(oc2cc3OCOc3c(O)c2c1=O)-c1ccc(O[C@@H]2OC([C@@H](O)C(O)C2O)C([O-])=O)c(O)c1 lipidmaps:LMPK12112942 CHIQYVBCRPLTQS-IBIMWZLVSA-M MNXM24863 Petunidin 3-rutinoside C28H32O16 0 624.5441 InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(41-9)40-8-18-21(34)23(36)25(38)28(44-18)43-17-7-12-13(30)5-11(29)6-15(12)42-26(17)10-3-14(31)20(33)16(4-10)39-2/h3-7,9,18-19,21-25,27-28,32,34-38H,8H2,1-2H3,(H3-,29,30,31,33)/t9?,18?,19-,21+,22-,23?,24?,25?,27+,28+/m0/s1 COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1OC(CO[C@@H]2OC(C)[C@H](O)[C@H](O)C2O)[C@@H](O)C(O)C1O lipidmaps:LMPK12010352 IWTWNQZWPPSSQB-UADFERLPSA-N MNXM24864 5,7-Dihydroxy-4'-methoxy-8-methylflavanone C17H16O5 0 300.3059 InChI=1S/C17H16O5/c1-9-12(18)7-13(19)16-14(20)8-15(22-17(9)16)10-3-5-11(21-2)6-4-10/h3-7,15,18-19H,8H2,1-2H3 COc1ccc(cc1)C1CC(=O)c2c(O)cc(O)c(C)c2O1 lipidmaps:LMPK12140352 ZUPNDQXBQBIBPZ-UHFFFAOYSA-N MNXM24865 (25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol C27H48O7 0 484.6658 InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-21(31)22(32)23-26(19,4)11-9-18-25(3)10-8-16(29)12-17(25)20(30)24(33)27(18,23)34/h14-24,28-34H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20+,21+,22-,23+,24-,25-,26+,27-/m0/s1 [H][C@@](C)(CCC[C@H](C)CO)[C@@]1([H])[C@@H](O)[C@H](O)[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@]3([H])[C@@H](O)[C@H](O)[C@@]21O lipidmaps:LMST01010327 VHACFTUFOBCYNP-YDVWPAHASA-N MNXM24866 4alpha-methyl-5alpha-cholestan-3beta-ol C28H50O 0 402.696 InChI=1S/C28H50O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-26,29H,7-17H2,1-6H3/t19?,20-,21?,22+,23-,24?,25?,26-,27+,28-/m0/s1 [H][C@@]12CCC3C4CC[C@H](C(C)CCCC(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@H]2C lipidmaps:LMST01010139 AMNBDMZNFAQUHN-MDMGDRNYSA-N MNXM24867 (25R)-5alpha,8alpha-epidioxy-24R,26-cyclo-cholest-6,22E-dien-3beta-ol C27H40O3 0 412.6047 InChI=1S/C27H40O3/c1-17(5-6-19-15-18(19)2)21-7-8-22-24(21,3)11-10-23-25(4)12-9-20(28)16-26(25)13-14-27(22,23)30-29-26/h5-6,13-14,17-23,28H,7-12,15-16H2,1-4H3/b6-5+/t17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m1/s1 [H][C@@](C)(\C=C\[C@]1([H])C[C@H]1C)[C@@]1([H])CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3 lipidmaps:LMST01110018 ACIGRLRKXLVDFE-PKTBXMBNSA-N MNXM24868 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C94H169N3O41 0 1997.3432 InChI=1S/C94H169N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(107)97-54(55(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-123-89-77(120)73(116)80(59(46-101)131-89)132-93-78(121)85(68(111)57(44-99)127-93)137-88-64(96-53(6)105)84(136-91-75(118)71(114)66(109)51(4)125-91)82(61(48-103)130-88)134-94-79(122)86(69(112)58(45-100)128-94)138-87-63(95-52(5)104)83(135-90-74(117)70(113)65(108)50(3)124-90)81(60(47-102)129-87)133-92-76(119)72(115)67(110)56(43-98)126-92/h39,41,50-51,54-61,63-94,98-103,106,108-122H,7-38,40,42-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b41-39+/t50?,51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66+,67-,68-,69-,70?,71?,72-,73+,74-,75-,76?,77?,78?,79?,80+,81+,82+,83+,84+,85-,86-,87-,88-,89+,90+,91+,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AU05 ZXZSVBFYQRNEAT-PRQJANCPSA-N MNXM24869 7-hydroxy-10-heptadecen-8-ynoic acid C17H29O3 -1 281.4109 InChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-10-13-16(18)14-11-9-12-15-17(19)20/h16,18H,2-9,11-12,14-15H2,1H3,(H,19,20)/p-1 CCCCCCCCC#CC(O)CCCCCC([O-])=O lipidmaps:LMFA01050260 TWMRPCHSQJOLLE-UHFFFAOYSA-M MNXM24870 Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C94H167N3O45 0 2059.3249 InChI=1S/C94H167N3O45/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-58(107)97-50(51(106)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)44-125-88-75(122)71(118)78(55(41-101)134-88)135-92-76(123)83(65(112)53(39-99)129-92)140-86-59(95-48(6)104)81(79(56(42-102)132-86)136-89-72(119)67(114)61(108)45(3)126-89)139-93-77(124)84(66(113)54(40-100)130-93)141-87-60(96-49(7)105)82(138-90-73(120)68(115)62(109)46(4)127-90)80(57(43-103)133-87)137-94-85(70(117)64(111)52(38-98)131-94)142-91-74(121)69(116)63(110)47(5)128-91/h34,36,45-47,50-57,59-94,98-103,106,108-124H,8-33,35,37-44H2,1-7H3,(H,95,104)(H,96,105)(H,97,107)/b36-34+/t45?,46?,47?,50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61+,62+,63+,64-,65-,66-,67?,68?,69?,70-,71+,72-,73-,74-,75?,76?,77?,78+,79+,80+,81+,82+,83-,84-,85?,86-,87-,88+,89+,90+,91+,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AU02 GTIKDLHEKQLGKR-AAOBHAPGSA-N MNXM24871 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C72H131N3O28 0 1486.8138 InChI=1S/C72H131N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(84)75-45(46(83)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-94-70-61(91)59(89)64(50(40-79)98-70)100-71-62(92)60(90)65(51(41-80)99-71)101-72-63(93)67(57(87)49(39-78)97-72)103-69-54(74-44(4)82)66(56(86)48(38-77)96-69)102-68-53(73-43(3)81)58(88)55(85)47(37-76)95-68/h33,35,45-51,53-72,76-80,83,85-93H,5-32,34,36-42H2,1-4H3,(H,73,81)(H,74,82)(H,75,84)/b35-33+/t45-,46+,47?,48?,49?,50?,51?,53?,54?,55-,56-,57-,58+,59+,60+,61?,62?,63?,64+,65-,66+,67-,68+,69-,70+,71-,72-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AC03 HDYUEEBQQWLNCR-SJZXVXCDSA-N MNXM24872 GalNAcbeta1-4Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C87H155N4O36 -1 1833.1673 InChI=1S/C87H156N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(104)91-53(54(101)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-116-83-72(111)70(109)76(59(46-95)119-83)123-85-74(113)80(127-87(86(114)115)42-55(102)63(88-50(3)98)79(126-87)66(105)56(103)43-92)77(61(48-97)121-85)124-82-65(90-52(5)100)78(68(107)58(45-94)118-82)125-84-73(112)71(110)75(60(47-96)120-84)122-81-64(89-51(4)99)69(108)67(106)57(44-93)117-81/h38,40,53-61,63-85,92-97,101-103,105-113H,6-37,39,41-49H2,1-5H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,114,115)/p-1/b40-38+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65?,66+,67-,68-,69+,70+,71+,72?,73?,74?,75-,76+,77-,78+,79?,80+,81-,82-,83+,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BC05 QFGBKHSLGKTKLX-BMMAPMHNSA-M MNXM24873 (23R)-3alpha,5beta,7alpha,23-Tetrahydroxycholan-24-oic Acid C24H39O6 -1 423.5634 InChI=1S/C24H40O6/c1-13(10-18(26)21(28)29)15-4-5-16-20-17(7-8-22(15,16)2)23(3)9-6-14(25)11-24(23,30)12-19(20)27/h13-20,25-27,30H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16+,17+,18-,19-,20+,22-,23-,24-/m1/s1 [H][C@@](C)(C[C@@H](O)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010420 HWMAQRANSTVMQX-BVOOHUNKSA-M MNXM24874 2-oxo-dodecanoic acid C12H21O3 -1 213.2939 InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h2-10H2,1H3,(H,14,15)/p-1 CCCCCCCCCCC(=O)C([O-])=O lipidmaps:LMFA01060090 MIMUDKBBERJQHQ-UHFFFAOYSA-M MNXM24875 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C97H171N4O45 -1 2113.396 InChI=1S/C97H172N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(115)101-54(55(112)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-131-91-77(125)75(123)82(62(47-107)138-91)140-94-78(126)86(70(118)58(43-103)134-94)143-89-66(99-52(5)110)73(121)81(61(46-106)136-89)139-93-79(127)87(71(119)59(44-104)133-93)144-90-67(100-53(6)111)85(142-92-76(124)74(122)68(116)50(3)132-92)83(63(48-108)137-90)141-95-80(128)88(72(120)60(45-105)135-95)146-97(96(129)130)41-56(113)65(98-51(4)109)84(145-97)69(117)57(114)42-102/h37,39,50,54-63,65-95,102-108,112-114,116-128H,7-36,38,40-49H2,1-6H3,(H,98,109)(H,99,110)(H,100,111)(H,101,115)(H,129,130)/p-1/b39-37+/t50?,54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,65+,66?,67?,68+,69+,70-,71-,72-,73+,74?,75+,76-,77?,78?,79?,80?,81+,82+,83+,84?,85+,86-,87-,88-,89-,90-,91+,92+,93-,94-,95-,97-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EJ04 VHYDPOMMLWFNEX-WLEQRVLCSA-M MNXM24876 N-(2R-methyl-3-hydroxy-ethyl)-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine C27H47NO2 0 417.6676 InChI=1S/C27H47NO2/c1-5-6-7-19-22-27(3,4)23-20-17-15-13-11-9-8-10-12-14-16-18-21-26(30)28-25(2)24-29/h8-9,12-15,20,23,25,29H,5-7,10-11,16-19,21-22,24H2,1-4H3,(H,28,30)/b9-8-,14-12-,15-13-,23-20-/t25-/m1/s1 CCCCCCC(C)(C)\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N[C@H](C)CO lipidmaps:LMFA08020043 ITLCTBDDFRBMKO-ACKVAEFOSA-N MNXM24877 5,7-octadienal C8H12O 0 124.1803 InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h2-4,8H,1,5-7H2/b4-3+ [H]C(=O)CCC\C=C\C=C lipidmaps:LMFA06000035 DAGXMELQLQNAGN-ONEGZZNKSA-N MNXM24878 GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C71H128N3O27 -1 1455.7805 InChI=1S/C71H129N3O27/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-53(84)73-46(47(81)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)44-94-68-61(90)60(89)63(51(41-77)96-68)98-69-62(91)66(64(52(42-78)97-69)99-67-56(72-45(3)80)59(88)58(87)50(40-76)95-67)101-71(70(92)93)38-48(82)55(74-54(85)43-79)65(100-71)57(86)49(83)39-75/h34,36,46-52,55-69,75-79,81-83,86-91H,4-33,35,37-44H2,1-3H3,(H,72,80)(H,73,84)(H,74,85)(H,92,93)/p-1/b36-34+/t46-,47+,48?,49+,50?,51?,52?,55+,56?,57+,58-,59+,60+,61?,62?,63+,64-,65?,66+,67-,68+,69-,71-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CI04 YWYNSFIGSKXOEB-GMQRNGBASA-M MNXM24879 12-hydroxy-3Z,6Z-dodecadienoic acid C12H19O3 -1 211.278 InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-2,6,8,13H,3-5,7,9-11H2,(H,14,15)/p-1/b2-1-,8-6- OCCCCC\C=C/C\C=C/CC([O-])=O lipidmaps:LMFA01050171 BSWDOBLGMLCOJP-NGNAIVRQSA-M MNXM24880 trans-2-pentadecenoic acid C15H27O2 -1 239.3742 InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h13-14H,2-12H2,1H3,(H,16,17)/p-1/b14-13+ CCCCCCCCCCCC\C=C\C([O-])=O chebi:78992 HOGWBMWOBRRKCD-BUHFOSPRSA-M MNXM24881 GalNAcbeta1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C74H136N2O28 0 1501.8682 InChI=1S/C74H136N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-62(91)60(89)66(52(43-80)99-71)101-72-63(92)61(90)67(53(44-81)100-72)102-73-65(94)69(58(87)51(42-79)97-73)104-74-64(93)68(57(86)50(41-78)98-74)103-70-55(75-46(3)82)59(88)56(85)49(40-77)96-70/h36,38,47-53,55-74,77-81,83,85-94H,4-35,37,39-45H2,1-3H3,(H,75,82)(H,76,84)/b38-36+/t47-,48+,49?,50?,51?,52?,53?,55?,56-,57-,58-,59+,60+,61+,62?,63?,64?,65?,66+,67-,68-,69-,70-,71+,72-,73-,74+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AP05 KTUSJBADRYACBN-VGCRBJKOSA-N MNXM24882 Fucalpha1-2Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C90H156N4O43 -2 1982.2037 InChI=1S/C90H158N4O43/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(108)94-50(51(104)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-124-83-73(118)71(116)75(58(43-99)128-83)130-85-74(119)80(137-90(88(122)123)38-53(106)62(92-48(5)102)79(136-90)68(113)57(42-98)134-89(87(120)121)37-52(105)61(91-47(4)101)78(135-89)65(110)54(107)39-95)76(59(44-100)129-85)131-82-63(93-49(6)103)77(67(112)56(41-97)126-82)132-86-81(70(115)66(111)55(40-96)127-86)133-84-72(117)69(114)64(109)46(3)125-84/h33,35,46,50-59,61-86,95-100,104-107,109-119H,7-32,34,36-45H2,1-6H3,(H,91,101)(H,92,102)(H,93,103)(H,94,108)(H,120,121)(H,122,123)/p-2/b35-33+/t46?,50-,51+,52?,53?,54+,55?,56?,57+,58?,59?,61+,62+,63?,64+,65+,66-,67-,68+,69?,70-,71+,72-,73?,74?,75+,76-,77+,78?,79?,80+,81?,82-,83+,84+,85-,86-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BI02 KQQQVEHFAPCMGS-OWOZNJSSSA-L MNXM24883 10-oxo-14-methyl-pentadecanoic acid C16H29O3 -1 269.4002 InChI=1S/C16H30O3/c1-14(2)10-9-12-15(17)11-7-5-3-4-6-8-13-16(18)19/h14H,3-13H2,1-2H3,(H,18,19)/p-1 CC(C)CCCC(=O)CCCCCCCCC([O-])=O lipidmaps:LMFA01060101 ADOQXSHFCSUOKO-UHFFFAOYSA-M MNXM24884 NeuAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C85H150N3O36 -1 1790.0995 InChI=1S/C85H151N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(100)88-51(52(97)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)48-113-80-69(107)68(106)74(59(47-94)118-80)120-81-71(109)77(65(103)56(44-91)114-81)122-82-70(108)76(64(102)55(43-90)115-82)121-79-62(87-50(4)96)67(105)73(58(46-93)117-79)119-83-72(110)78(66(104)57(45-92)116-83)124-85(84(111)112)41-53(98)61(86-49(3)95)75(123-85)63(101)54(99)42-89/h19-20,37,39,51-59,61-83,89-94,97-99,101-110H,5-18,21-36,38,40-48H2,1-4H3,(H,86,95)(H,87,96)(H,88,100)(H,111,112)/p-1/b20-19-,39-37+/t51-,52+,53?,54+,55?,56?,57?,58?,59?,61+,62?,63+,64-,65-,66-,67+,68+,69?,70?,71?,72?,73+,74+,75?,76-,77-,78-,79-,80+,81-,82+,83-,85-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GW07 NIIUIRZTMDLBDM-KIQGIAKSSA-M MNXM24886 2',6'-Dihydroxy-3,4,4'-trimethoxydihydrochalcone C18H20O6 0 332.3478 InChI=1S/C18H20O6/c1-22-12-9-14(20)18(15(21)10-12)13(19)6-4-11-5-7-16(23-2)17(8-11)24-3/h5,7-10,20-21H,4,6H2,1-3H3 COc1cc(O)c(C(=O)CCc2ccc(OC)c(OC)c2)c(O)c1 lipidmaps:LMPK12120547 VYYJLXHPEJDQOW-UHFFFAOYSA-N MNXM24887 10-hydroxy-11-dodecenoic acid C12H21O3 -1 213.2939 InChI=1S/C12H22O3/c1-2-11(13)9-7-5-3-4-6-8-10-12(14)15/h2,11,13H,1,3-10H2,(H,14,15)/p-1 OC(CCCCCCCCC([O-])=O)C=C lipidmaps:LMFA01050169 MEUHQOZYCJHRAS-UHFFFAOYSA-M MNXM24888 8Z,10E-Dodecadienal C12H20O 0 180.2866 InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-5,12H,6-11H2,1H3/b3-2+,5-4- [H]C(=O)CCCCCC\C=C/C=C/C lipidmaps:LMFA06000166 TYICDYOLAPJHGA-IAROGAJJSA-N MNXM24889 1-(8-[5]-ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine C48H82NO6P 0 800.1415 InChI=1S/C48H82NO6P/c1-49(2,3)24-27-54-56(50,51)55-31-34(53-26-15-11-7-4-8-12-16-32-18-19-39-40(28-32)44-36-21-20-35(36)43(39)44)30-52-25-14-10-6-5-9-13-17-33-29-41-42(33)48-46-38-23-22-37(38)45(46)47(41)48/h32-48H,4-31H2,1-3H3/t32?,33?,34-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?/m1/s1 [H][C@@](COCCCCCCCCC1CC2C1C1C3C4CCC4C3C21)(COP([O-])(=O)OCC[N+](C)(C)C)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGP01040089 AJTQJZMZPBYEPZ-DAWYPPMRSA-N MNXM24890 NeuAcalpha2-6Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C77H136N3O36 -1 1679.9028 InChI=1S/C77H137N3O36/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(88)43(80-52(91)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-105-72-63(100)61(98)66(50(38-85)110-72)112-74-65(102)70(59(96)49(37-84)108-74)115-75-64(101)69(58(95)48(36-83)109-75)114-71-54(79-42(4)87)67(57(94)47(35-82)107-71)113-73-62(99)60(97)56(93)51(111-73)40-106-77(76(103)104)33-45(89)53(78-41(3)86)68(116-77)55(92)46(90)34-81/h29,31,43-51,53-75,81-85,88-90,92-102H,5-28,30,32-40H2,1-4H3,(H,78,86)(H,79,87)(H,80,91)(H,103,104)/p-1/b31-29+/t43-,44+,45?,46+,47?,48?,49?,50?,51?,53+,54?,55+,56-,57-,58-,59-,60-,61+,62?,63?,64?,65?,66+,67+,68?,69-,70-,71-,72+,73-,74-,75+,77+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GL01 VTRIWYWVERXLFT-BJYMPGQCSA-M MNXM24891 hexatetracontanoic acid C46H91O2 -1 676.2141 InChI=1S/C46H92O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46(47)48/h2-45H2,1H3,(H,47,48)/p-1 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01010039 PLPABYLKGGTKBQ-UHFFFAOYSA-M MNXM24892 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C74H136N2O27 0 1485.8688 InChI=1S/C74H136N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-54(83)76-48(49(82)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-94-71-64(92)62(90)67(53(44-80)99-71)100-73-65(93)68(58(86)51(42-78)96-73)102-70-55(75-47(4)81)59(87)66(52(43-79)98-70)101-74-69(61(89)57(85)50(41-77)97-74)103-72-63(91)60(88)56(84)46(3)95-72/h37,39,46,48-53,55-74,77-80,82,84-93H,5-36,38,40-45H2,1-4H3,(H,75,81)(H,76,83)/b39-37+/t46?,48-,49+,50?,51?,52?,53?,55?,56+,57-,58-,59+,60?,61-,62+,63-,64?,65?,66+,67+,68-,69?,70-,71+,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AD05 NAJVUAMDWFPIGH-ZKLGZXMWSA-N MNXM24893 12alpha-Hydroxy-3,7-dioxo-5beta-cholan-24-oic Acid C24H35O5 -1 403.5322 InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,20,22,27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,20+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010196 NCQLOJDAPOEYJA-RFOIBLAWSA-M MNXM24894 Malvidin 3-(6''-p-coumarylglucoside) C32H29O14 -1 637.5648 InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p-1/t25?,28-,29?,30?,32-/m1/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc([O-])c2cc1O[C@@H]1OC(COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)C(O)C1O lipidmaps:LMPK12010383 HXQOVGDXCHFLOP-LWXJURJYSA-M MNXM24895 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C84H150N4O33 0 1744.0968 InChI=1S/C84H150N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(98)88-52(53(97)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-110-82-72(107)71(106)75(58(46-93)116-82)118-84-74(109)78(68(103)59(117-84)48-111-79-61(85-49(3)94)69(104)64(99)54(42-89)112-79)121-83-73(108)77(67(102)57(45-92)115-83)120-81-63(87-51(5)96)76(66(101)56(44-91)114-81)119-80-62(86-50(4)95)70(105)65(100)55(43-90)113-80/h20-21,38,40,52-59,61-84,89-93,97,99-109H,6-19,22-37,39,41-48H2,1-5H3,(H,85,94)(H,86,95)(H,87,96)(H,88,98)/b21-20-,40-38+/t52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63?,64+,65-,66-,67-,68-,69+,70+,71+,72?,73?,74?,75+,76+,77-,78-,79+,80+,81-,82+,83+,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AL07 RZFUFVYNDKOKBP-PJXQGFAOSA-N MNXM24896 6-hydroxy-4E,8Z,11Z,14Z-eicosatetraenoic acid C20H31O3 -1 319.4589 InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(21)17-14-15-18-20(22)23/h6-7,9-10,12-14,17,19,21H,2-5,8,11,15-16,18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,17-14+ CCCCC\C=C/C\C=C/C\C=C/CC(O)\C=C\CCC([O-])=O lipidmaps:LMFA03060054 RDQJANOYLNUONG-CVJUOOOLSA-M MNXM24897 2E,5Z,8Z,11Z,14Z-eicosapentaenoic acid C20H29O2 -1 301.4436 InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18+ CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C\C([O-])=O lipidmaps:LMFA01030396 IFPCWRDOHFTYMB-BWGKZPQXSA-M MNXM24898 4-hydroxy-2-octenal C8H14O2 0 142.1956 InChI=1S/C8H14O2/c1-2-3-5-8(10)6-4-7-9/h4,6-8,10H,2-3,5H2,1H3/b6-4+ [H]C(=O)\C=C\C(O)CCCC lipidmaps:LMFA06000039 PYWFGGNTBVBZAT-GQCTYLIASA-N MNXM24899 3-O-alpha-L-rhamnopyranosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid C26H47O9 -1 503.6465 InChI=1S/C26H48O9/c1-4-6-8-10-12-14-19(16-21(27)28)34-22(29)17-20(15-13-11-9-7-5-2)35-26-25(32)24(31)23(30)18(3)33-26/h18-20,23-26,30-32H,4-17H2,1-3H3,(H,27,28)/p-1/t18?,19?,20?,23-,24?,25-,26?/m0/s1 CCCCCCCC(CC(=O)OC(CCCCCCC)CC([O-])=O)OC1OC(C)[C@H](O)C(O)[C@@H]1O lipidmaps:LMFA13030001 PPMPLIBYTIWXPG-NYYLSYLQSA-M MNXM24900 Galalpha1-3Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C76H138N2O33 0 1607.9025 InChI=1S/C76H138N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-52(87)78-44(45(86)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)42-100-72-62(96)60(94)66(51(41-84)106-72)107-74-64(98)70(58(92)49(39-82)103-74)111-76-63(97)68(56(90)48(38-81)105-76)109-71-53(77-43(3)85)67(55(89)47(37-80)101-71)108-75-65(99)69(57(91)50(40-83)104-75)110-73-61(95)59(93)54(88)46(36-79)102-73/h32,34,44-51,53-76,79-84,86,88-99H,4-31,33,35-42H2,1-3H3,(H,77,85)(H,78,87)/b34-32+/t44-,45+,46?,47?,48?,49?,50?,51?,53?,54-,55-,56-,57-,58-,59-,60+,61?,62?,63?,64?,65?,66+,67+,68-,69-,70-,71-,72+,73+,74-,75-,76+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DJ03 OWIDIFLIGHYRQA-YBJGQNRJSA-N MNXM24901 Delphinidin 3-(2G-xylosylrutinoside) C32H37O20 -1 741.6247 InChI=1S/C32H38O20/c1-9-20(38)24(42)27(45)30(48-9)47-8-19-23(41)25(43)29(52-31-26(44)22(40)16(37)7-46-31)32(51-19)50-18-6-12-13(34)4-11(33)5-17(12)49-28(18)10-2-14(35)21(39)15(36)3-10/h2-6,9,16,19-20,22-27,29-32,37-38,40-45H,7-8H2,1H3,(H4-,33,34,35,36,39)/p-1/t9?,16-,19?,20+,22?,23-,24+,25?,26-,27?,29?,30-,31+,32-/m1/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc4c([O-])cc([O-])cc4[o+]c3-c3cc(O)c(O)c(O)c3)C(O[C@@H]3OC[C@@H](O)C(O)[C@H]3O)C(O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O lipidmaps:LMPK12010285 WEXMBFDTPSZAAO-IDWMMQHESA-M MNXM24902 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C118H209N5O56 0 2593.922 InChI=1S/C118H209N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-74(138)123-63(64(137)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)56-158-112-95(155)92(152)100(73(55-132)169-112)171-116-97(157)103(84(144)68(50-127)164-116)175-109-76(120-60(6)134)88(148)98(71(53-130)167-109)170-115-96(156)102(83(143)67(49-126)163-115)174-110-77(121-61(7)135)89(149)99(72(54-131)168-110)172-117-106(178-113-93(153)90(150)79(139)57(3)159-113)105(86(146)69(51-128)165-117)177-111-78(122-62(8)136)101(82(142)66(48-125)162-111)173-118-107(179-114-94(154)91(151)80(140)58(4)160-114)104(85(145)70(52-129)166-118)176-108-75(119-59(5)133)87(147)81(141)65(47-124)161-108/h43,45,57-58,63-73,75-118,124-132,137,139-157H,9-42,44,46-56H2,1-8H3,(H,119,133)(H,120,134)(H,121,135)(H,122,136)(H,123,138)/b45-43+/t57?,58?,63-,64+,65?,66?,67?,68?,69?,70?,71?,72?,73?,75?,76?,77?,78?,79+,80+,81-,82-,83-,84-,85-,86-,87+,88+,89+,90?,91?,92+,93-,94-,95?,96?,97?,98+,99+,100+,101+,102-,103-,104-,105-,106?,107?,108+,109-,110-,111+,112+,113+,114+,115-,116-,117-,118-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9NC(C)=O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AY06 GNZUVFPTAKBOBX-BAVXUHCQSA-N MNXM24903 2-Methoxy-4-hydroxydihydrochalcone C16H16O3 0 256.2964 InChI=1S/C16H16O3/c1-19-16-11-14(17)9-7-13(16)8-10-15(18)12-5-3-2-4-6-12/h2-7,9,11,17H,8,10H2,1H3 COc1cc(O)ccc1CCC(=O)c1ccccc1 lipidmaps:LMPK12120605 RWDXOTXVACHAOX-UHFFFAOYSA-N MNXM24904 N-(17-methyl-5Z,8Z,11Z,14Z-docosatetraenoyl)-ethanolamine C25H43NO2 0 389.6144 InChI=1S/C25H43NO2/c1-3-4-16-19-24(2)20-17-14-12-10-8-6-5-7-9-11-13-15-18-21-25(28)26-22-23-27/h5,7-8,10-11,13-14,17,24,27H,3-4,6,9,12,15-16,18-23H2,1-2H3,(H,26,28)/b7-5-,10-8-,13-11-,17-14- CCCCCC(C)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO lipidmaps:LMFA08040027 JBTMRPVMELNRLS-WGTJKWGZSA-N MNXM24905 8,9-Difluoro-8E,10E-dodecadien-1-ol C12H20F2O 0 218.2834 InChI=1S/C12H20F2O/c1-2-8-11(13)12(14)9-6-4-3-5-7-10-15/h2,8,15H,3-7,9-10H2,1H3/b8-2+,12-11+ C\C=C\C(\F)=C(/F)CCCCCCCO lipidmaps:LMFA05000169 DOTRBGLRYVSEAI-XNFWGEGYSA-N MNXM24906 14-hydroxy-5Z-tetradecenoic acid C14H25O3 -1 241.347 InChI=1S/C14H26O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h4,6,15H,1-3,5,7-13H2,(H,16,17)/p-1/b6-4- OCCCCCCCC\C=C/CCCC([O-])=O lipidmaps:LMFA01050181 XVNKMDSYLQAATP-XQRVVYSFSA-M MNXM24907 Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C68H124N2O23 0 1337.7118 InChI=1S/C68H124N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-60(84)58(82)62(51(43-74)90-66)91-68-61(85)64(56(80)50(42-73)89-68)93-65-53(69-45(3)75)63(55(79)49(41-72)87-65)92-67-59(83)57(81)54(78)48(40-71)88-67/h18-19,36,38,46-51,53-68,71-74,76,78-85H,4-17,20-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b19-18-,38-36+/t46-,47+,48?,49?,50?,51?,53?,54-,55+,56-,57-,58+,59?,60?,61?,62+,63+,64-,65-,66+,67-,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AB07 QGZFFVDSCMTYRP-RSFBPFMYSA-N MNXM24908 Delphinidin 3-[2-(6-(feruloylglucoside)-6-feruloylglucoside]-5-(6-malonylglucoside) C56H57O31 -1 1226.0337 InChI=1S/C56H58O31/c1-76-33-11-22(3-7-27(33)58)5-9-40(64)78-19-36-44(68)48(72)51(75)55(85-36)87-53-49(73)46(70)38(20-79-41(65)10-6-23-4-8-28(59)34(12-23)77-2)86-56(53)83-35-17-26-31(81-52(35)24-13-29(60)43(67)30(61)14-24)15-25(57)16-32(26)82-54-50(74)47(71)45(69)37(84-54)21-80-42(66)18-39(62)63/h3-17,36-38,44-51,53-56,68-75H,18-21H2,1-2H3,(H6-,57,58,59,60,61,62,63,64,65,67)/p-1/t36?,37?,38?,44-,45-,46-,47+,48+,49+,50?,51?,53?,54-,55+,56-/m1/s1 COc1cc(\C=C\C(=O)OCC2O[C@@H](OC3[C@H](Oc4cc5c(O[C@@H]6OC(COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)C6O)cc([O-])cc5[o+]c4-c4cc(O)c(O)c(O)c4)OC(COC(=O)\C=C\c4ccc(O)c(OC)c4)[C@@H](O)[C@@H]3O)C(O)[C@@H](O)[C@@H]2O)ccc1O lipidmaps:LMPK12010318 LLPGJSHOOSZIFB-JZKLOJLZSA-M MNXM24909 2,4,2',4'-Tetrahydroxychalcone C15H11O5 -1 271.2454 InChI=1S/C15H12O5/c16-10-3-1-9(14(19)7-10)2-6-13(18)12-5-4-11(17)8-15(12)20/h1-8,16-17,19-20H/p-1/b6-2+ Oc1ccc(\C=C\C(=O)c2ccc(O)cc2[O-])c(O)c1 lipidmaps:LMPK12120128 ZWTDXYUDJYDHJR-QHHAFSJGSA-M MNXM24910 7,3',4'-Trihydroxy-6-methoxyflavone 7-rhamnoside-3'-xyloside C27H30O14 0 578.5187 InChI=1S/C27H30O14/c1-10-21(31)23(33)25(35)27(38-10)41-20-8-17-12(6-19(20)36-2)14(29)7-16(39-17)11-3-4-13(28)18(5-11)40-26-24(34)22(32)15(30)9-37-26/h3-8,10,15,21-28,30-35H,9H2,1-2H3/t10?,15-,21+,22+,23+,24?,25?,26+,27+/m1/s1 COc1cc2c(cc1O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O)oc(cc2=O)-c1ccc(O)c(O[C@@H]2OC[C@@H](O)[C@H](O)C2O)c1 lipidmaps:LMPK12110063 PLNUUODLQOOCGG-BHHPSGTPSA-N MNXM24911 3R-methyl-undecanoic acid C12H23O2 -1 199.3104 InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-11(2)10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/p-1/t11-/m1/s1 CCCCCCCC[C@@H](C)CC([O-])=O lipidmaps:LMFA01020156 SHTJBHFHMAKAPT-LLVKDONJSA-M MNXM24912 7,2'-Dimethoxy-4',5'-methylenedioxyflavanone C18H16O6 0 328.316 InChI=1S/C18H16O6/c1-20-10-3-4-11-13(19)7-16(24-15(11)5-10)12-6-17-18(23-9-22-17)8-14(12)21-2/h3-6,8,16H,7,9H2,1-2H3/t16-/m0/s1 COc1ccc2C(=O)C[C@H](Oc2c1)c1cc2OCOc2cc1OC lipidmaps:LMPK12140081 VPYIGVTZJRWQLE-INIZCTEOSA-N MNXM24913 Galbeta1-4GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C82H149N3O33 0 1705.0608 InChI=1S/C82H149N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-69(104)66(101)74(56(45-90)112-79)116-81-70(105)67(102)73(57(46-91)113-81)114-78-60(84-49(4)93)75(62(97)53(42-87)108-78)117-82-71(106)76(63(98)54(43-88)110-82)118-77-59(83-48(3)92)64(99)72(55(44-89)111-77)115-80-68(103)65(100)61(96)52(41-86)109-80/h37,39,50-57,59-82,86-91,94,96-106H,5-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64+,65-,66+,67+,68?,69?,70?,71?,72+,73-,74+,75+,76-,77-,78-,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AF05 ARVVRGJXJFICOB-JLLKJRGWSA-N MNXM24914 3alpha,6alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholest-24-en-26-oic acid C27H43O6 -1 463.6273 InChI=1S/C27H44O6/c1-14(6-5-7-15(2)25(32)33)17-8-9-18-22-19(13-21(29)27(17,18)4)26(3)11-10-16(28)12-20(26)23(30)24(22)31/h7,14,16-24,28-31H,5-6,8-13H2,1-4H3,(H,32,33)/p-1/b15-7+/t14-,16-,17-,18+,19+,20+,21+,22+,23-,24+,26-,27-/m1/s1 [H][C@@](C)(CC\C=C(/C)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030128 IMILIYBIDYZFPA-VJEQXENESA-M MNXM24915 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C112H199N5O52 0 2447.7808 InChI=1S/C112H199N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-72(131)117-61(62(130)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-150-107-92(147)89(144)98(70(53-125)160-107)164-110-93(148)99(80(135)65(48-120)155-110)166-105-75(115-59(6)128)85(140)96(68(51-123)158-105)163-111-94(149)100(82(137)71(161-111)55-151-103-74(114-58(5)127)84(139)95(67(50-122)157-103)162-109-91(146)88(143)79(134)64(47-119)154-109)167-106-76(116-60(7)129)86(141)97(69(52-124)159-106)165-112-102(169-108-90(145)87(142)77(132)56(3)152-108)101(81(136)66(49-121)156-112)168-104-73(113-57(4)126)83(138)78(133)63(46-118)153-104/h42,44,56,61-71,73-112,118-125,130,132-149H,8-41,43,45-55H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b44-42+/t56?,61-,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77+,78-,79-,80-,81-,82-,83+,84+,85+,86+,87?,88-,89+,90-,91?,92?,93?,94?,95+,96+,97+,98+,99-,100-,101-,102?,103+,104-,105-,106-,107+,108+,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EE06 XLXYFSGTJOUQJG-CXISXPLFSA-N MNXM24916 14S-hydroxy-hexadecanoic acid C16H31O3 -1 271.4161 InChI=1S/C16H32O3/c1-2-15(17)13-11-9-7-5-3-4-6-8-10-12-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1/t15-/m0/s1 CC[C@H](O)CCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01050268 KBDZCYDPGRYCRM-HNNXBMFYSA-M MNXM24917 5,2',3'-Trihydroxy-7-methoxyflavanone C16H14O6 0 302.2788 InChI=1S/C16H14O6/c1-21-8-5-11(18)15-12(19)7-13(22-14(15)6-8)9-3-2-4-10(17)16(9)20/h2-6,13,17-18,20H,7H2,1H3 COc1cc(O)c2C(=O)CC(Oc2c1)c1cccc(O)c1O lipidmaps:LMPK12140127 WNVIBRHBJSWDLA-UHFFFAOYSA-N MNXM24918 Fucalpha1-2Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C72H132N2O27 0 1457.8157 InChI=1S/C72H132N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-52(81)74-46(47(80)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)43-92-69-62(90)59(87)65(50(41-77)96-69)99-71-63(91)60(88)64(51(42-78)97-71)98-68-53(73-45(4)79)66(56(84)49(40-76)94-68)100-72-67(58(86)55(83)48(39-75)95-72)101-70-61(89)57(85)54(82)44(3)93-70/h35,37,44,46-51,53-72,75-78,80,82-91H,5-34,36,38-43H2,1-4H3,(H,73,79)(H,74,81)/b37-35+/t44?,46-,47+,48?,49?,50?,51?,53?,54+,55-,56-,57?,58-,59+,60+,61-,62?,63?,64-,65+,66+,67?,68-,69+,70+,71-,72-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AI04 UYPRNWQSRNWABU-RFLSRAMBSA-N MNXM24919 NeuGcalpha2-8NeuGcalpha2-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C88H152N4O46 -2 2002.1488 InChI=1S/C88H154N4O46/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-46(103)45(90-56(107)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)43-125-81-69(117)67(115)73(54(39-98)129-81)131-82-70(118)68(116)74(55(40-99)130-82)132-83-71(119)78(64(112)51(36-95)127-83)134-80-61(89-44(3)102)75(63(111)50(35-94)126-80)133-84-72(120)79(65(113)52(37-96)128-84)138-88(86(123)124)33-48(105)60(92-58(109)42-101)77(137-88)66(114)53(38-97)135-87(85(121)122)32-47(104)59(91-57(108)41-100)76(136-87)62(110)49(106)34-93/h28,30,45-55,59-84,93-101,103-106,110-120H,4-27,29,31-43H2,1-3H3,(H,89,102)(H,90,107)(H,91,108)(H,92,109)(H,121,122)(H,123,124)/p-2/b30-28+/t45-,46+,47?,48?,49+,50?,51?,52?,53+,54?,55?,59+,60+,61?,62+,63-,64-,65-,66+,67+,68+,69?,70?,71?,72?,73+,74-,75+,76?,77?,78-,79-,80-,81+,82-,83-,84-,87+,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(=O)CO)C(O6)[C@H](O)[C@@H](CO)O[C@@]6(CC(O)[C@@H](NC(=O)CO)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AG01 ANXYVXCULIWQEZ-ZSPZLCTLSA-L MNXM24920 3-O-(Xylb1-3Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta,6alpha-diol C56H92O28 0 1213.3129 InChI=1S/C56H92O28/c1-6-24-31(84-55(4)10-7-21(2)18-75-55)13-26-23-12-28(60)27-11-22(8-9-54(27,3)25(23)14-35(63)56(24,26)5)76-51-43(71)40(68)45(34(17-59)79-51)80-53-48(47(39(67)33(16-58)78-53)82-50-42(70)37(65)30(62)20-74-50)83-52-44(72)46(38(66)32(15-57)77-52)81-49-41(69)36(64)29(61)19-73-49/h21-34,36-53,57-62,64-72H,6-20H2,1-5H3/t21-,22+,23-,24+,25+,26+,27-,28+,29?,30?,31+,32?,33?,34?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54-,55+,56-/m1/s1 [H][C@@]12C[C@H](O[C@@]3(C)CC[C@@H](C)CO3)[C@H](CC)[C@@]1(C)C(=O)C[C@@]1([H])[C@@]2([H])C[C@H](O)[C@@]2([H])C[C@H](CC[C@]12C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C1O lipidmaps:LMST01080088 AXPJIKINHLALIP-KZCFVWPDSA-N MNXM24921 2,6-decadienal C10H16O 0 152.2334 InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h4-5,8-10H,2-3,6-7H2,1H3/b5-4+,9-8+ [H]C(=O)\C=C\CC\C=C\CCC lipidmaps:LMFA06000058 YDVQFZHTUSXTLE-KQWYESAVSA-N MNXM24922 NeuAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C77H136N3O36 -1 1679.9028 InChI=1S/C77H137N3O36/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(89)43(80-52(92)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)40-105-72-61(99)60(98)66(51(39-86)110-72)112-73-63(101)69(57(95)48(36-83)106-73)114-74-62(100)68(56(94)47(35-82)107-74)113-71-54(79-42(4)88)59(97)65(50(38-85)109-71)111-75-64(102)70(58(96)49(37-84)108-75)116-77(76(103)104)33-45(90)53(78-41(3)87)67(115-77)55(93)46(91)34-81/h29,31,43-51,53-75,81-86,89-91,93-102H,5-28,30,32-40H2,1-4H3,(H,78,87)(H,79,88)(H,80,92)(H,103,104)/p-1/b31-29+/t43-,44+,45?,46+,47?,48?,49?,50?,51?,53+,54?,55+,56-,57-,58-,59+,60+,61?,62?,63?,64?,65+,66+,67?,68-,69-,70-,71-,72+,73-,74+,75-,77-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GW01 QWZRAMOGGFXMRS-ZTUKJGKPSA-M MNXM24923 GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C86H156N2O38 0 1826.1494 InChI=1S/C86H156N2O38/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-58(98)88-49(50(97)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)47-113-81-68(107)66(105)74(56(45-94)119-81)121-82-69(108)67(106)75(57(46-95)120-82)122-83-71(110)77(62(101)53(42-91)115-83)124-85-73(112)79(64(103)55(44-93)117-85)126-86-72(111)78(63(102)54(43-92)118-86)125-84-70(109)76(61(100)52(41-90)116-84)123-80-59(87-48(3)96)65(104)60(99)51(40-89)114-80/h36,38,49-57,59-86,89-95,97,99-112H,4-35,37,39-47H2,1-3H3,(H,87,96)(H,88,98)/b38-36+/t49-,50+,51?,52?,53?,54?,55?,56?,57?,59?,60-,61-,62-,63-,64-,65+,66+,67+,68?,69?,70?,71?,72?,73?,74+,75-,76-,77-,78-,79-,80-,81+,82-,83-,84+,85+,86+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AR05 WSCXTMKZVOZXMU-JCZSBTDKSA-N MNXM24924 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C92H160N4O44 -2 2026.2563 InChI=1S/C92H162N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-62(111)96-51(52(107)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)47-127-85-73(119)71(117)77(60(45-102)131-85)133-86-74(120)72(118)78(61(46-103)132-86)134-87-75(121)82(68(114)57(42-99)129-87)136-84-65(95-50(5)106)79(67(113)56(41-98)128-84)135-88-76(122)83(69(115)58(43-100)130-88)140-92(90(125)126)39-54(109)64(94-49(4)105)81(139-92)70(116)59(44-101)137-91(89(123)124)38-53(108)63(93-48(3)104)80(138-91)66(112)55(110)40-97/h34,36,51-61,63-88,97-103,107-110,112-122H,6-33,35,37-47H2,1-5H3,(H,93,104)(H,94,105)(H,95,106)(H,96,111)(H,123,124)(H,125,126)/p-2/b36-34+/t51-,52+,53?,54?,55+,56?,57?,58?,59+,60?,61?,63+,64+,65?,66+,67-,68-,69-,70+,71+,72+,73?,74?,75?,76?,77+,78-,79+,80?,81?,82-,83-,84-,85+,86-,87-,88-,91+,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@@H](CO)O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AE03 HRBWTTDWKXZYCA-PEVATREOSA-L MNXM24925 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C88H157N3O37 0 1849.1861 InChI=1S/C88H157N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)70(109)77(58(46-96)122-84)124-88-74(113)80(65(104)55(43-93)119-88)127-82-61(89-50(4)98)67(106)76(57(45-95)120-82)123-87-75(114)81(66(105)56(44-94)118-87)128-83-62(90-51(5)99)79(126-85-71(110)68(107)63(102)49(3)116-85)78(59(47-97)121-83)125-86-72(111)69(108)64(103)54(42-92)117-86/h20-21,38,40,49,52-59,61-88,92-97,100,102-114H,6-19,22-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b21-20-,40-38+/t49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67+,68?,69-,70+,71-,72?,73?,74?,75?,76+,77+,78+,79+,80-,81-,82-,83-,84+,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AS07 ILWCPVMURSQXNR-OEJAHYHASA-N MNXM24926 Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C96H171N3O45 0 2087.378 InChI=1S/C96H171N3O45/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-60(109)99-52(53(108)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)46-127-90-77(124)73(120)80(57(43-103)136-90)137-94-78(125)85(67(114)55(41-101)131-94)142-88-61(97-50(6)106)83(140-91-74(121)69(116)63(110)47(3)128-91)81(58(44-104)134-88)138-95-79(126)86(68(115)56(42-102)132-95)143-89-62(98-51(7)107)84(141-92-75(122)70(117)64(111)48(4)129-92)82(59(45-105)135-89)139-96-87(72(119)66(113)54(40-100)133-96)144-93-76(123)71(118)65(112)49(5)130-93/h36,38,47-49,52-59,61-96,100-105,108,110-126H,8-35,37,39-46H2,1-7H3,(H,97,106)(H,98,107)(H,99,109)/b38-36+/t47?,48?,49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64+,65+,66-,67-,68-,69?,70?,71?,72-,73+,74-,75-,76-,77?,78?,79?,80+,81+,82+,83+,84+,85-,86-,87?,88-,89-,90+,91+,92+,93+,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BA03 FLZHXLPJBPYUGD-MQRFOYRSSA-N MNXM24927 4alpha-Methyl-24-ethyl-cholest-8(14)-en-3beta-ol C30H52O 0 428.7333 InChI=1S/C30H52O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h19-22,24-25,27-28,31H,8-18H2,1-7H3/t20?,21-,22?,24+,25?,27?,28-,29+,30-/m0/s1 CCC(CCC(C)[C@H]1CCC2=C3CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C lipidmaps:LMST01040148 UTQZZSAFUHSAHM-WKGLHVNPSA-N MNXM24928 EtnP-6GlcNAcbeta1-3Manbeta1-4Glcbeta-Cer lipidmaps:LMSP08000001 MNXM24929 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C86H150N4O39 -2 1864.1157 InChI=1S/C86H152N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(105)90-50(51(100)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)46-118-80-69(111)68(110)72(58(44-95)121-80)123-82-71(113)78(129-86(84(116)117)39-53(102)62(88-48(4)98)76(127-86)65(107)55(104)41-92)73(59(45-96)122-82)124-79-63(89-49(5)99)74(66(108)56(42-93)119-79)125-81-70(112)77(67(109)57(43-94)120-81)128-85(83(114)115)38-52(101)61(87-47(3)97)75(126-85)64(106)54(103)40-91/h34,36,50-59,61-82,91-96,100-104,106-113H,6-33,35,37-46H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,105)(H,114,115)(H,116,117)/p-2/b36-34+/t50-,51+,52?,53?,54+,55+,56?,57?,58?,59?,61+,62+,63?,64+,65+,66-,67-,68+,69?,70?,71?,72+,73-,74+,75?,76?,77-,78+,79-,80+,81-,82-,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AS03 UPMLUBZFFWELOX-KZNQCAGWSA-L MNXM24930 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C93H162N5O47 -1 2102.2872 InChI=1S/C93H163N5O47/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-49(110)48(97-59(113)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)43-130-88-74(124)73(123)80(57(41-105)137-88)141-89-75(125)82(67(117)53(37-101)133-89)142-86-63(95-46(4)108)71(121)78(55(39-103)135-86)139-90-76(126)83(69(119)58(138-90)44-131-85-62(94-45(3)107)70(120)66(116)52(36-100)132-85)143-87-64(96-47(5)109)72(122)79(56(40-104)136-87)140-91-77(127)84(68(118)54(38-102)134-91)145-93(92(128)129)34-50(111)61(98-60(114)42-106)81(144-93)65(115)51(112)35-99/h30,32,48-58,61-91,99-106,110-112,115-127H,6-29,31,33-44H2,1-5H3,(H,94,107)(H,95,108)(H,96,109)(H,97,113)(H,98,114)(H,128,129)/p-1/b32-30+/t48-,49+,50?,51+,52?,53?,54?,55?,56?,57?,58?,61+,62?,63?,64?,65+,66+,67-,68-,69-,70+,71+,72+,73+,74?,75?,76?,77?,78+,79+,80+,81?,82-,83-,84-,85+,86-,87-,88+,89-,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(=O)CO)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EP01 OCMRNKQNBLCVCP-LBVCIOBESA-M MNXM24931 GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C87H153N4O36 -1 1831.1515 InChI=1S/C87H154N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(104)91-53(54(101)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-116-83-72(111)71(110)75(60(47-96)120-83)122-85-74(113)80(127-87(86(114)115)42-55(102)63(88-50(3)98)78(126-87)66(105)56(103)43-92)76(61(48-97)121-85)123-82-65(90-52(5)100)77(68(107)58(45-94)118-82)124-84-73(112)79(69(108)59(46-95)119-84)125-81-64(89-51(4)99)70(109)67(106)57(44-93)117-81/h20-21,38,40,53-61,63-85,92-97,101-103,105-113H,6-19,22-37,39,41-49H2,1-5H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,114,115)/p-1/b21-20-,40-38+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65?,66+,67-,68-,69-,70+,71+,72?,73?,74?,75+,76-,77+,78?,79-,80+,81-,82-,83+,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CO07 KLZQZBFEOQAYJY-UEVWOLTMSA-M MNXM24932 15-octadecynoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,5-17H2,1H3,(H,19,20)/p-1 CCC#CCCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030573 DTBFQLRDDMCLOS-UHFFFAOYSA-M MNXM24933 5,4'-Dimethoxy-6,7-methylenedioxyflavanone C18H16O6 0 328.316 InChI=1S/C18H16O6/c1-20-11-5-3-10(4-6-11)13-7-12(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3 COc1ccc(cc1)C1CC(=O)c2c(O1)cc1OCOc1c2OC lipidmaps:LMPK12140623 NNWHXTFUNBHRHH-UHFFFAOYSA-N MNXM24934 GalNAcbeta1-4(Galbeta1-4GlcNAcbeta1-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C76H137N3O28 0 1540.9043 InChI=1S/C76H137N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(88)79-49(50(87)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-98-74-66(96)64(94)69(54(44-83)102-74)105-76-67(97)71(70(55(45-84)103-76)106-72-57(77-47(3)85)61(91)59(89)51(41-80)99-72)107-73-58(78-48(4)86)62(92)68(53(43-82)101-73)104-75-65(95)63(93)60(90)52(42-81)100-75/h19-20,37,39,49-55,57-76,80-84,87,89-97H,5-18,21-36,38,40-46H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b20-19-,39-37+/t49-,50+,51?,52?,53?,54?,55?,57?,58?,59-,60-,61+,62+,63-,64+,65?,66?,67?,68+,69+,70-,71+,72-,73-,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AO07 VXFOAXUPERWMJU-HQBKRMPDSA-N MNXM24935 4Z,7Z-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12,14-15H,2-10,13,16-17H2,1H3,(H,19,20)/p-1/b12-11-,15-14- CCCCCCCCCC\C=C/C\C=C/CCC([O-])=O lipidmaps:LMFA01030316 QKPOMFIVYLKGDE-HDXUUTQWSA-M MNXM24936 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C110H196N4O51 0 2390.7294 InChI=1S/C110H196N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(126)114-60(61(125)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)53-146-104-90(143)87(140)94(68(52-121)156-104)158-107-91(144)97(80(133)66(50-119)152-107)162-102-72(112-58(6)123)95(78(131)64(48-117)150-102)160-108-92(145)98(163-103-73(113-59(7)124)96(79(132)65(49-118)151-103)161-110-100(86(139)77(130)63(47-116)154-110)165-106-89(142)84(137)75(128)56(4)149-106)81(134)69(157-108)54-147-101-71(111-57(5)122)82(135)93(67(51-120)155-101)159-109-99(85(138)76(129)62(46-115)153-109)164-105-88(141)83(136)74(127)55(3)148-105/h42,44,55-56,60-69,71-110,115-121,125,127-145H,8-41,43,45-54H2,1-7H3,(H,111,122)(H,112,123)(H,113,124)(H,114,126)/b44-42+/t55?,56?,60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74+,75+,76-,77-,78+,79+,80-,81-,82+,83?,84?,85-,86-,87+,88-,89-,90?,91?,92?,93+,94+,95+,96+,97-,98-,99?,100?,101+,102-,103-,104+,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BB06 VGDWZURGGXIMIK-PVZDWBNUSA-N MNXM24937 (22E)-3alpha,7beta-Dihydroxy-5beta-chol-22-en-24-oic Acid C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-20,22,25-26H,5-6,8-13H2,1-3H3,(H,27,28)/p-1/b7-4+/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 [H][C@@](C)(\C=C\C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010229 BXUVIKFICAYYEQ-APOROQGKSA-M MNXM24938 3alpha,5beta,12alpha-Trihydroxycholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-14(4-7-21(27)28)17-5-6-18-16-9-11-24(29)13-15(25)8-10-22(24,2)19(16)12-20(26)23(17,18)3/h14-20,25-26,29H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,22-,23-,24+/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010079 IHCPIJYMENVZLU-XSNMPADYSA-M MNXM24939 3alpha-Hydroxy-12-oxo-5beta-chol-9(11)-en-24-oic Acid C24H35O4 -1 387.5328 InChI=1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h13-19,25H,4-12H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)C3=CC(=O)[C@]12C lipidmaps:LMST04010237 RMEZJKHOZLUOHB-OZEXFWQTSA-M MNXM24940 GalNAcbeta1-4Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C85H151N4O36 -1 1805.1142 InChI=1S/C85H152N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(102)89-51(52(99)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-114-81-70(109)68(107)74(57(44-93)117-81)121-83-72(111)78(125-85(84(112)113)40-53(100)61(86-48(3)96)77(124-85)64(103)54(101)41-90)75(59(46-95)119-83)122-80-63(88-50(5)98)76(66(105)56(43-92)116-80)123-82-71(110)69(108)73(58(45-94)118-82)120-79-62(87-49(4)97)67(106)65(104)55(42-91)115-79/h36,38,51-59,61-83,90-95,99-101,103-111H,6-35,37,39-47H2,1-5H3,(H,86,96)(H,87,97)(H,88,98)(H,89,102)(H,112,113)/p-1/b38-36+/t51-,52+,53?,54+,55?,56?,57?,58?,59?,61+,62?,63?,64+,65-,66-,67+,68+,69+,70?,71?,72?,73-,74+,75-,76+,77?,78+,79-,80-,81+,82-,83-,85-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BC04 OOMMBJPTRCBTNG-PLVJQKQSSA-M MNXM24941 Galalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C76H138N2O28 0 1527.9055 InChI=1S/C76H138N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-73-65(94)63(92)69(55(46-83)102-73)104-76-66(95)70(59(88)52(43-80)100-76)105-72-57(77-48(3)84)61(90)68(54(45-82)101-72)103-75-67(96)71(60(89)53(44-81)99-75)106-74-64(93)62(91)58(87)51(42-79)98-74/h18-19,38,40,49-55,57-76,79-83,85,87-96H,4-17,20-37,39,41-47H2,1-3H3,(H,77,84)(H,78,86)/b19-18-,40-38+/t49-,50+,51?,52?,53?,54?,55?,57?,58-,59-,60-,61+,62-,63+,64?,65?,66?,67?,68+,69+,70-,71-,72-,73+,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AC08 HYKAZVLIOIWKIN-ZPOOHWNASA-N MNXM24942 Peonidin 3-(6''-caffeylgucoside) C31H28O14 0 624.5456 InChI=1S/C31H28O14/c1-41-23-9-15(4-6-19(23)34)30-24(12-17-20(35)10-16(32)11-22(17)43-30)44-31-29(40)28(39)27(38)25(45-31)13-42-26(37)7-3-14-2-5-18(33)21(36)8-14/h2-12,25,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/t25?,27-,28?,29?,31-/m1/s1 COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1OC(COC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)C(O)C1O lipidmaps:LMPK12010245 HAJIFDLIYRCSKS-KHEPWEFFSA-N MNXM24943 6-heptynoic acid C7H9O2 -1 125.1457 InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h1H,3-6H2,(H,8,9)/p-1 [O-]C(=O)CCCCC#C lipidmaps:LMFA01030490 OFCPMJGTZUVUSM-UHFFFAOYSA-M MNXM24944 GlcNAcbeta1-6GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C76H139N3O28 0 1542.9202 InChI=1S/C76H139N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(87)79-49(50(86)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-98-74-66(95)64(93)69(53(43-82)102-74)105-75-67(96)65(94)70(54(44-83)103-75)106-76-68(97)71(61(90)52(42-81)101-76)107-73-58(78-48(4)85)63(92)60(89)55(104-73)46-99-72-57(77-47(3)84)62(91)59(88)51(41-80)100-72/h37,39,49-55,57-76,80-83,86,88-97H,5-36,38,40-46H2,1-4H3,(H,77,84)(H,78,85)(H,79,87)/b39-37+/t49-,50+,51?,52?,53?,54?,55?,57?,58?,59+,60-,61-,62+,63+,64+,65+,66?,67?,68?,69+,70-,71-,72+,73-,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BD05 KESOUQZKHDDBKG-HNYJHVEHSA-N MNXM24945 Cyanidin 3-(6'',6'''-disinapylsophoroside)-5-glucoside C55H60O29 0 1185.0475 InChI=1S/C55H60O29/c1-72-31-11-22(12-32(73-2)41(31)62)5-9-39(60)76-20-37-44(65)47(68)50(71)54(82-37)84-52-48(69)45(66)38(21-77-40(61)10-6-23-13-33(74-3)42(63)34(14-23)75-4)83-55(52)80-35-18-26-29(78-51(35)24-7-8-27(58)28(59)15-24)16-25(57)17-30(26)79-53-49(70)46(67)43(64)36(19-56)81-53/h5-18,36-38,43-50,52-56,64-71H,19-21H2,1-4H3,(H4-,57,58,59,60,61,62,63)/t36?,37?,38?,43-,44-,45-,46+,47?,48?,49?,50-,52?,53-,54+,55-/m1/s1 COc1cc(\C=C\C(=O)OCC2O[C@@H](OC3[C@H](Oc4cc5c(O[C@@H]6OC(CO)[C@@H](O)[C@H](O)C6O)cc([O-])cc5[o+]c4-c4ccc(O)c(O)c4)OC(COC(=O)\C=C\c4cc(OC)c(O)c(OC)c4)[C@@H](O)C3O)[C@H](O)C(O)[C@@H]2O)cc(OC)c1O lipidmaps:LMPK12010187 OMKHCRCKDGASQY-QAOIIULJSA-N MNXM24947 Bisdeacylplatyconin C33H40O21 0 772.6581 InChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-13(35)4-11(50-32-28(46)25(43)22(40)18(7-34)53-32)5-16(12)51-30(17)10-2-14(36)21(39)15(37)3-10/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/t9?,18?,19?,20-,22+,23+,24-,25-,26?,27?,28?,29?,31+,32+,33+/m0/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc4c([O-])cc(O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)C(O)C(O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O lipidmaps:LMPK12010289 RNPFWTUNILZAAJ-JNHSAREHSA-N MNXM24948 12-heptadecynoic acid C17H29O2 -1 265.4115 InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-4,7-16H2,1H3,(H,18,19)/p-1 CCCCC#CCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030486 IBUAUJXYADRLIN-UHFFFAOYSA-M MNXM24950 Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C96H173N3O42 0 2041.3957 InChI=1S/C96H173N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(110)99-55(56(109)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-126-91-79(123)76(120)84(63(50-106)134-91)136-95-81(125)86(70(114)59(46-102)130-95)139-89-65(97-53(4)107)72(116)82(61(48-104)132-89)135-94-80(124)85(69(113)58(45-101)129-94)138-90-66(98-54(5)108)73(117)83(62(49-105)133-90)137-96-88(141-92-77(121)74(118)67(111)52(3)127-92)87(71(115)60(47-103)131-96)140-93-78(122)75(119)68(112)57(44-100)128-93/h40,42,52,55-63,65-96,100-106,109,111-125H,6-39,41,43-51H2,1-5H3,(H,97,107)(H,98,108)(H,99,110)/b42-40+/t52?,55-,56+,57?,58?,59?,60?,61?,62?,63?,65?,66?,67+,68-,69-,70-,71-,72+,73+,74?,75-,76+,77-,78?,79?,80?,81?,82+,83+,84+,85-,86-,87-,88?,89-,90-,91+,92+,93+,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AO06 DNKNYUXXKMQGBF-MBXQOPCRSA-N MNXM24951 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C86H150N4O39 -2 1864.1157 InChI=1S/C86H152N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(104)90-50(51(100)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)46-118-80-70(111)69(110)74(59(45-96)122-80)124-81-71(112)77(65(106)55(41-92)119-81)125-79-63(89-49(5)99)68(109)73(58(44-95)121-79)123-82-72(113)78(66(107)56(42-93)120-82)129-86(84(116)117)39-53(102)62(88-48(4)98)76(128-86)67(108)57(43-94)126-85(83(114)115)38-52(101)61(87-47(3)97)75(127-85)64(105)54(103)40-91/h34,36,50-59,61-82,91-96,100-103,105-113H,6-33,35,37-46H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,104)(H,114,115)(H,116,117)/p-2/b36-34+/t50-,51+,52?,53?,54+,55?,56?,57+,58?,59?,61+,62+,63?,64+,65-,66-,67+,68+,69+,70?,71?,72?,73+,74+,75?,76?,77-,78-,79-,80+,81-,82-,85+,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EG03 CVZKGAUSSXHPPD-BYLVXWDXSA-L MNXM24952 7alpha,12alpha-Dihydroxy-3-oxo-5alpha-cholestan-26-oic acid C27H43O5 -1 447.6279 InChI=1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-17,19-24,29-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16?,17-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030051 IPDDUDDXZPWYCG-YJHHRXQTSA-M MNXM24953 27-Nor-4alpha-methyl-5alpha-ergosta-8(14),22-dien-3beta-ol C28H46O 0 398.6642 InChI=1S/C28H46O/c1-7-18(2)8-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8-9,18-20,22-23,25-26,29H,7,10-17H2,1-6H3/b9-8+/t18?,19?,20-,22+,23-,25?,26-,27+,28-/m0/s1 [H][C@@]12CCC3=C4CC[C@H](C(C)\C=C\C(C)CC)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@H]2C lipidmaps:LMST01030137 MRUKWXSBMFXKSZ-WKXXOVAESA-N MNXM24954 GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C68H123N3O28 0 1430.7075 InChI=1S/C68H123N3O28/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(79)41(71-48(80)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-90-66-57(87)55(85)61(46(36-75)94-66)97-67-58(88)56(86)60(47(37-76)95-67)96-65-50(70-40(4)78)62(52(82)44(34-73)92-65)98-68-59(89)63(53(83)45(35-74)93-68)99-64-49(69-39(3)77)54(84)51(81)43(33-72)91-64/h29,31,41-47,49-68,72-76,79,81-89H,5-28,30,32-38H2,1-4H3,(H,69,77)(H,70,78)(H,71,80)/b31-29+/t41-,42+,43?,44?,45?,46?,47?,49?,50?,51-,52-,53-,54+,55+,56+,57?,58?,59?,60-,61+,62+,63-,64-,65-,66+,67-,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AC01 VISIFBMEGJNZQA-FACUZEEISA-N MNXM24956 Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-6(Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C128H223N5O71 0 2968.1311 InChI=1S/C128H223N5O71/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-72(150)133-58(59(149)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)50-177-119-99(173)94(168)107(70(49-144)191-119)195-125-101(175)109(82(156)63(42-137)184-125)199-116-74(130-55(6)146)88(162)104(68(47-142)188-116)194-126-102(176)110(85(159)71(192-126)51-178-115-73(129-54(5)145)86(160)105(66(45-140)187-115)196-127-113(203-120-95(169)90(164)77(151)52(3)179-120)111(83(157)64(43-138)185-127)201-122-97(171)92(166)79(153)60(39-134)181-122)200-118-75(131-56(7)147)87(161)103(67(46-141)189-118)193-124-100(174)108(81(155)62(41-136)183-124)198-117-76(132-57(8)148)89(163)106(69(48-143)190-117)197-128-114(204-121-96(170)91(165)78(152)53(4)180-121)112(84(158)65(44-139)186-128)202-123-98(172)93(167)80(154)61(40-135)182-123/h35,37,52-53,58-71,73-128,134-144,149,151-176H,9-34,36,38-51H2,1-8H3,(H,129,145)(H,130,146)(H,131,147)(H,132,148)(H,133,150)/b37-35+/t52?,53?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77+,78+,79-,80-,81-,82-,83-,84-,85-,86+,87+,88+,89+,90?,91?,92-,93-,94+,95-,96-,97?,98?,99?,100?,101?,102?,103+,104+,105+,106+,107+,108-,109-,110-,111-,112-,113?,114?,115+,116-,117-,118-,119+,120+,121+,122-,123-,124-,125-,126-,127-,128-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EP02 HOIAQZVUKJSDBM-IXYXZWBQSA-N MNXM24957 12-Hydroxyhexacosanoic acid C26H51O3 -1 411.6819 InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-25(27)23-20-17-14-11-12-15-18-21-24-26(28)29/h25,27H,2-24H2,1H3,(H,28,29)/p-1 CCCCCCCCCCCCCCC(O)CCCCCCCCCCC([O-])=O lipidmaps:LMFA01050356 JTFQZKDWOBAOME-UHFFFAOYSA-M MNXM24958 estra-5,7,9-triene-3beta,17beta-diol C18H24O2 0 272.382 InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,4,8,12-13,16-17,19-20H,3,5-7,9-10H2,1H3/t12-,13?,16-,17-,18-/m0/s1 [H][C@@]12CC[C@H](O)[C@@]1(C)CC=C1C3CC[C@H](O)CC3=CC=C21 lipidmaps:LMST02010012 QASJULPJZBSJSM-JPCVZKSESA-N MNXM24959 2-isopropyl-hexanoic acid C9H17O2 -1 157.2306 InChI=1S/C9H18O2/c1-4-5-6-8(7(2)3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)/p-1 CCCCC(C(C)C)C([O-])=O lipidmaps:LMFA01020152 GNAKABFIXDKLCV-UHFFFAOYSA-M MNXM24960 3,5,7,4'-Tetrahydroxy-8-C-(3-methylsuccinoyl)flavone C20H13O9 -3 397.3135 InChI=1S/C20H16O9/c1-8(20(27)28)6-11(22)14-12(23)7-13(24)15-16(25)17(26)18(29-19(14)15)9-2-4-10(21)5-3-9/h2-5,7-8,21,23-24,26H,6H2,1H3,(H,27,28)/p-3 CC(CC(=O)c1c([O-])cc([O-])c2c1oc(-c1ccc(O)cc1)c(O)c2=O)C([O-])=O lipidmaps:LMPK12111983 YTHNLQXRJHZHMM-UHFFFAOYSA-K MNXM24961 1-(2E,6E,10E-phytatrienyl)-2-(2E,6E10E-phytatrienyl)-sn-glycero-3-phosphocholine C48H88NO6P 0 806.1892 InChI=1S/C48H88NO6P/c1-40(2)20-14-22-42(5)24-16-26-44(7)28-18-30-46(9)32-35-52-38-48(39-55-56(50,51)54-37-34-49(11,12)13)53-36-33-47(10)31-19-29-45(8)27-17-25-43(6)23-15-21-41(3)4/h24-25,28-29,32-33,40-41,48H,14-23,26-27,30-31,34-39H2,1-13H3/b42-24+,43-25+,44-28+,45-29+,46-32+,47-33+/t48-/m1/s1 [H][C@@](COC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCCC(C)C)(COP([O-])(=O)OCC[N+](C)(C)C)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCCC(C)C lipidmaps:LMGP01040097 ZVGXPYSQQQYZBI-NHZIYRRHSA-N MNXM24962 1-(2E-phytaenyl)-2-(2E-phytaenyl)-sn-glycero-3-phosphocholine C48H96NO6P 0 814.2527 InChI=1S/C48H96NO6P/c1-40(2)20-14-22-42(5)24-16-26-44(7)28-18-30-46(9)32-35-52-38-48(39-55-56(50,51)54-37-34-49(11,12)13)53-36-33-47(10)31-19-29-45(8)27-17-25-43(6)23-15-21-41(3)4/h32-33,40-45,48H,14-31,34-39H2,1-13H3/b46-32+,47-33+/t42?,43?,44?,45?,48-/m1/s1 [H][C@@](COC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)(COP([O-])(=O)OCC[N+](C)(C)C)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C lipidmaps:LMGP01040098 KYCNMSJZRALPPU-NAMXOQLISA-N MNXM24963 Galalpha1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C98H172N4O44 -2 2110.4158 InChI=1S/C98H174N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(117)102-57(58(113)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-133-91-80(126)78(124)83(66(51-108)137-91)139-94-82(128)89(146-98(96(131)132)45-60(115)70(100-55(4)111)87(145-98)76(122)65(50-107)143-97(95(129)130)44-59(114)69(99-54(3)110)86(144-97)72(118)61(116)46-103)84(67(52-109)138-94)140-90-71(101-56(5)112)85(74(120)63(48-105)134-90)141-93-81(127)88(75(121)64(49-106)136-93)142-92-79(125)77(123)73(119)62(47-104)135-92/h40,42,57-67,69-94,103-109,113-116,118-128H,6-39,41,43-53H2,1-5H3,(H,99,110)(H,100,111)(H,101,112)(H,102,117)(H,129,130)(H,131,132)/p-2/b42-40+/t57-,58+,59?,60?,61+,62?,63?,64?,65+,66?,67?,69+,70+,71?,72+,73-,74-,75-,76+,77-,78+,79?,80?,81?,82?,83+,84-,85+,86?,87?,88-,89+,90-,91+,92+,93-,94-,97+,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BH06 BFLNQZBXAZXHGQ-JQINIHKESA-L MNXM24964 Galalpha1-4GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C70H128N2O28 0 1445.7619 InChI=1S/C70H128N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-50(80)72-43(44(79)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)41-91-67-59(88)56(85)63(48(39-76)95-67)98-69-60(89)57(86)64(49(40-77)96-69)99-70-61(90)65(53(82)46(37-74)93-70)100-66-51(71-42(3)78)54(83)62(47(38-75)94-66)97-68-58(87)55(84)52(81)45(36-73)92-68/h32,34,43-49,51-70,73-77,79,81-90H,4-31,33,35-41H2,1-3H3,(H,71,78)(H,72,80)/b34-32+/t43-,44+,45?,46?,47?,48?,49?,51?,52-,53-,54+,55-,56+,57+,58?,59?,60?,61?,62-,63+,64-,65-,66-,67+,68-,69-,70-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BA03 VXNQHADDQRJABO-IWKMPSPFSA-N MNXM24965 NeuAcalpha2-3GalNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C79H139N4O36 -1 1720.9547 InChI=1S/C79H140N4O36/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(93)45(83-54(96)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-108-75-64(103)63(102)68(53(40-89)113-75)115-77-65(104)71(60(99)50(37-86)111-77)116-73-56(81-43(4)91)62(101)67(52(39-88)112-73)114-76-66(105)72(61(100)51(38-87)110-76)117-74-57(82-44(5)92)70(59(98)49(36-85)109-74)119-79(78(106)107)34-47(94)55(80-42(3)90)69(118-79)58(97)48(95)35-84/h30,32,45-53,55-77,84-89,93-95,97-105H,6-29,31,33-41H2,1-5H3,(H,80,90)(H,81,91)(H,82,92)(H,83,96)(H,106,107)/p-1/b32-30+/t45-,46+,47?,48+,49?,50?,51?,52?,53?,55+,56?,57?,58+,59-,60-,61-,62+,63+,64?,65?,66?,67+,68+,69?,70+,71-,72-,73-,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FX01 QEVRSGRNGDEGAB-YNIFCZTGSA-M MNXM24966 11Z,13-Tetradecadienal C14H24O 0 208.3398 InChI=1S/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-4,14H,1,5-13H2/b4-3- [H]C(=O)CCCCCCCCC\C=C/C=C lipidmaps:LMFA06000176 SZDKVVYLPIWQLJ-ARJAWSKDSA-N MNXM24967 5,8-Dihydroxy-3,7,2',3',4'-pentamethoxyflavone C20H20O9 0 404.3674 InChI=1S/C20H20O9/c1-24-11-7-6-9(16(26-3)18(11)27-4)17-20(28-5)15(23)13-10(21)8-12(25-2)14(22)19(13)29-17/h6-8,21-22H,1-5H3 COc1cc(O)c2c(oc(-c3ccc(OC)c(OC)c3OC)c(OC)c2=O)c1O lipidmaps:LMPK12113286 AESOWAJOPILJJE-UHFFFAOYSA-N MNXM24968 19-methyl-5Z,9Z-eicosadienoic acid C21H37O2 -1 321.5178 InChI=1S/C21H38O2/c1-20(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21(22)23/h3,5,11,13,20H,4,6-10,12,14-19H2,1-2H3,(H,22,23)/p-1/b5-3-,13-11- CC(C)CCCCCCCC\C=C/CC\C=C/CCCC([O-])=O lipidmaps:LMFA01020226 UZWGJGWPRAVRBC-LRIZWFDKSA-M MNXM24969 8-tetradecynoic acid C14H23O2 -1 223.3318 InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-5,8-13H2,1H3,(H,15,16)/p-1 CCCCCC#CCCCCCCC([O-])=O lipidmaps:LMFA01030589 UIFQFQSRDJAJHH-UHFFFAOYSA-M MNXM24970 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C98H170N4O43 -2 2092.4005 InChI=1S/C98H172N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(116)102-58(59(111)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-132-91-80(125)78(123)83(66(51-107)137-91)139-93-81(126)88(75(120)64(49-105)135-93)142-90-71(101-57(6)110)87(141-94-82(127)89(76(121)65(50-106)136-94)145-98(96(130)131)46-61(113)70(100-56(5)109)86(144-98)74(119)63(115)48-104)84(140-92-79(124)77(122)72(117)54(3)134-92)67(138-90)53-133-97(95(128)129)45-60(112)69(99-55(4)108)85(143-97)73(118)62(114)47-103/h21-22,41,43,54,58-67,69-94,103-107,111-115,117-127H,7-20,23-40,42,44-53H2,1-6H3,(H,99,108)(H,100,109)(H,101,110)(H,102,116)(H,128,129)(H,130,131)/p-2/b22-21-,43-41+/t54?,58-,59+,60?,61?,62+,63+,64?,65?,66?,67?,69+,70+,71?,72+,73+,74+,75-,76-,77?,78+,79-,80?,81?,82?,83+,84+,85?,86?,87+,88-,89-,90-,91+,92+,93-,94-,97+,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EA08 VSGPVDTWUJVMNI-JMOCFXOLSA-L MNXM24971 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C91H161N4O40 -1 1951.2554 InChI=1S/C91H162N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-62(107)95-53(54(104)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)47-122-86-75(117)73(115)78(59(45-99)128-86)130-88-76(118)82(70(112)61(129-88)48-123-84-64(93-51(5)102)71(113)68(110)57(43-97)125-84)133-85-65(94-52(6)103)81(79(60(46-100)127-85)131-87-74(116)72(114)66(108)49(3)124-87)132-89-77(119)83(69(111)58(44-98)126-89)135-91(90(120)121)41-55(105)63(92-50(4)101)80(134-91)67(109)56(106)42-96/h37,39,49,53-61,63-89,96-100,104-106,108-119H,7-36,38,40-48H2,1-6H3,(H,92,101)(H,93,102)(H,94,103)(H,95,107)(H,120,121)/p-1/b39-37+/t49?,53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65?,66+,67+,68+,69-,70-,71+,72?,73+,74-,75?,76?,77?,78+,79+,80?,81+,82-,83-,84+,85-,86+,87+,88-,89-,91-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DM04 KWLAFISCUGIHKP-UFJDZARCSA-M MNXM24972 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C101H174N5O47 -3 2210.4692 InChI=1S/C101H177N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(123)106-58(59(117)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-140-93-82(131)80(129)86(67(50-111)143-93)147-94-83(132)81(130)85(68(51-112)144-94)146-92-74(105-57(6)116)87(79(128)69(145-92)53-141-99(96(134)135)43-60(118)71(102-54(3)113)88(150-99)75(124)63(121)46-107)148-95-84(133)91(77(126)65(48-109)142-95)153-101(98(138)139)45-62(120)73(104-56(5)115)90(152-101)78(127)66(49-110)149-100(97(136)137)44-61(119)72(103-55(4)114)89(151-100)76(125)64(122)47-108/h39,41,58-69,71-95,107-112,117-122,124-133H,7-38,40,42-53H2,1-6H3,(H,102,113)(H,103,114)(H,104,115)(H,105,116)(H,106,123)(H,134,135)(H,136,137)(H,138,139)/p-3/b41-39+/t58-,59+,60?,61?,62?,63+,64+,65?,66+,67?,68?,69?,71+,72+,73+,74?,75+,76+,77-,78+,79-,80+,81+,82?,83?,84?,85-,86+,87+,88?,89?,90?,91-,92-,93+,94-,95-,99+,100+,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CT05 XYTPIRDHPDDDMM-YCIQETIRSA-K MNXM24973 9E-Octadecen-12-ynoic acid C18H29O2 -1 277.4222 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b10-9+ CCCCCC#CC\C=C\CCCCCCCC([O-])=O lipidmaps:LMFA01030741 SAOSKFBYQJLQOS-MDZDMXLPSA-M MNXM24974 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505BZ00 MNXM24975 5,7-Dihydroxy-6-methyl-8-prenylflavanone C21H22O4 0 338.397 InChI=1S/C21H22O4/c1-12(2)9-10-15-19(23)13(3)20(24)18-16(22)11-17(25-21(15)18)14-7-5-4-6-8-14/h4-9,17,23-24H,10-11H2,1-3H3 CC(C)=CCc1c(O)c(C)c(O)c2C(=O)CC(Oc12)c1ccccc1 lipidmaps:LMPK12140184 CVIONCVYSLKMFU-UHFFFAOYSA-N MNXM24976 methyl 9-hydroperoxy-10,12,13,15-bisepidioxy-16E-octadecenoate C19H32O8 0 388.4526 InChI=1S/C19H32O8/c1-3-9-14-12-16(25-24-14)18-13-17(26-27-18)15(23-21)10-7-5-4-6-8-11-19(20)22-2/h3,9,14-18,21H,4-8,10-13H2,1-2H3/b9-3+ COC(=O)CCCCCCCC(OO)C1CC(OO1)C1CC(OO1)\C=C\C lipidmaps:LMFA01040051 WBDZRMWZSZDXFJ-YCRREMRBSA-N MNXM24977 3beta,6alpha-Dihydroxy-5alpha-cholan-24-oic Acid C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20-,21+,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010030 DGABKXLVXPYZII-FIJOHTIXSA-M MNXM24978 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C76H138N2O27 0 1511.9061 InChI=1S/C76H138N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-56(85)78-50(51(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-96-73-66(94)63(91)68(54(45-81)101-73)102-76-67(95)71(60(88)53(44-80)99-76)105-72-57(77-49(4)83)70(104-75-65(93)62(90)59(87)52(43-79)98-75)69(55(46-82)100-72)103-74-64(92)61(89)58(86)48(3)97-74/h19-20,39,41,48,50-55,57-76,79-82,84,86-95H,5-18,21-38,40,42-47H2,1-4H3,(H,77,83)(H,78,85)/b20-19-,41-39+/t48?,50-,51+,52?,53?,54?,55?,57?,58+,59-,60-,61?,62-,63+,64-,65?,66?,67?,68+,69+,70+,71-,72-,73+,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AC08 LQWZRKJLWVJQGF-XLCXLBKDSA-N MNXM24979 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C102H180N4O53 0 2310.5156 InChI=1S/C102H180N4O53/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-62(120)106-50(51(119)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-140-96-80(135)77(132)88(60(44-115)150-96)155-101-81(136)89(68(123)54(38-109)146-101)156-94-64(104-48(4)117)74(129)87(59(43-114)148-94)154-102-84(139)92(157-95-65(105-49(5)118)73(128)86(58(42-113)149-95)153-100-83(138)91(70(125)56(40-111)145-100)159-98-79(134)76(131)67(122)53(37-108)143-98)71(126)61(151-102)46-141-93-63(103-47(3)116)72(127)85(57(41-112)147-93)152-99-82(137)90(69(124)55(39-110)144-99)158-97-78(133)75(130)66(121)52(36-107)142-97/h32,34,50-61,63-102,107-115,119,121-139H,6-31,33,35-46H2,1-5H3,(H,103,116)(H,104,117)(H,105,118)(H,106,120)/b34-32+/t50-,51+,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,63?,64?,65?,66-,67-,68-,69-,70-,71-,72+,73+,74+,75-,76-,77+,78?,79?,80?,81?,82?,83?,84?,85+,86+,87+,88+,89-,90-,91-,92-,93+,94-,95-,96+,97-,98+,99-,100-,101-,102-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CO02 WLJSUISOTRQIPI-IWDDIRBQSA-N MNXM24981 17-octadecen-9-ynoic acid C18H29O2 -1 277.4222 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2H,1,3-8,11-17H2,(H,19,20)/p-1 [O-]C(=O)CCCCCCCC#CCCCCCCC=C lipidmaps:LMFA01030562 JSDJDUFIGGRVBJ-UHFFFAOYSA-M MNXM24982 Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C87H153N4O42 -1 1927.1479 InChI=1S/C87H154N4O42/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-57(105)90-47(48(102)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)44-120-82-70(115)67(112)74(54(40-96)124-82)128-84-71(116)68(113)73(55(41-97)125-84)127-80-60(88-45(3)100)77(65(110)52(38-94)121-80)131-85-72(117)79(133-87(86(118)119)35-49(103)59(91-58(106)43-99)78(132-87)62(107)50(104)36-92)75(56(42-98)126-85)129-81-61(89-46(4)101)76(64(109)53(39-95)122-81)130-83-69(114)66(111)63(108)51(37-93)123-83/h31,33,47-56,59-85,92-99,102-104,107-117H,5-30,32,34-44H2,1-4H3,(H,88,100)(H,89,101)(H,90,105)(H,91,106)(H,118,119)/p-1/b33-31+/t47-,48+,49?,50+,51?,52?,53?,54?,55?,56?,59+,60?,61?,62+,63-,64-,65-,66-,67+,68+,69?,70?,71?,72?,73-,74+,75-,76+,77+,78?,79+,80-,81-,82+,83-,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CR02 RMZTUIYDKOANKU-ZUQYKBBCSA-M MNXM24983 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C92H164N4O42 0 1998.2882 InChI=1S/C92H164N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-60(107)96-51(52(106)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)45-123-88-76(120)74(118)79(58(44-102)131-88)133-90-77(121)82(69(113)57(43-101)129-90)136-86-62(94-49(5)104)80(67(111)55(41-99)127-86)134-91-78(122)83(70(114)59(132-91)46-124-85-61(93-48(4)103)71(115)65(109)53(39-97)126-85)137-87-63(95-50(6)105)81(68(112)56(42-100)128-87)135-92-84(73(117)66(110)54(40-98)130-92)138-89-75(119)72(116)64(108)47(3)125-89/h35,37,47,51-59,61-92,97-102,106,108-122H,7-34,36,38-46H2,1-6H3,(H,93,103)(H,94,104)(H,95,105)(H,96,107)/b37-35+/t47?,51-,52+,53?,54?,55?,56?,57?,58?,59?,61?,62?,63?,64+,65+,66-,67+,68+,69-,70-,71+,72?,73-,74+,75-,76?,77?,78?,79+,80+,81+,82-,83-,84?,85+,86-,87-,88+,89+,90-,91-,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AX03 JCCOQBDPEGUAKM-YZYVBTBDSA-N MNXM24984 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C113H198N5O55 -1 2506.7823 InChI=1S/C113H199N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(134)118-60(61(131)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-154-106-90(148)88(146)97(70(52-126)163-106)167-108-91(149)99(80(138)65(47-121)157-108)169-104-75(116-58(6)129)84(142)94(68(50-124)161-104)165-109-92(150)100(82(140)71(164-109)54-155-103-74(115-57(5)128)83(141)96(67(49-123)160-103)168-111-102(87(145)79(137)64(46-120)159-111)171-107-89(147)86(144)77(135)55(3)156-107)170-105-76(117-59(7)130)85(143)95(69(51-125)162-105)166-110-93(151)101(81(139)66(48-122)158-110)173-113(112(152)153)44-62(132)73(114-56(4)127)98(172-113)78(136)63(133)45-119/h40,42,55,60-71,73-111,119-126,131-133,135-151H,8-39,41,43-54H2,1-7H3,(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,134)(H,152,153)/p-1/b42-40+/t55?,60-,61+,62?,63+,64?,65?,66?,67?,68?,69?,70?,71?,73+,74?,75?,76?,77+,78+,79-,80-,81-,82-,83+,84+,85+,86?,87-,88+,89-,90?,91?,92?,93?,94+,95+,96+,97+,98?,99-,100-,101-,102?,103+,104-,105+,106+,107+,108-,109-,110-,111-,113-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FP05 SZBJIKMNEQXKPG-YLPVLGKESA-M MNXM24985 GalNAcbeta1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C84H153N3O32 0 1717.1145 InChI=1S/C84H153N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(96)87-53(54(95)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-108-81-72(106)70(104)75(59(48-92)114-81)115-83-73(107)76(65(99)56(45-89)111-83)117-80-62(86-52(5)94)68(102)74(58(47-91)113-80)116-84-78(119-82-71(105)69(103)63(97)50(3)109-82)77(66(100)57(46-90)112-84)118-79-61(85-51(4)93)67(101)64(98)55(44-88)110-79/h40,42,50,53-59,61-84,88-92,95,97-107H,6-39,41,43-49H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b42-40+/t50?,53-,54+,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67+,68+,69?,70+,71-,72?,73?,74+,75+,76-,77-,78?,79-,80-,81+,82+,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AF06 MSSFWSNQXXOVBT-ODIBXBQYSA-N MNXM24986 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C105H184N5O51 -1 2332.5879 InChI=1S/C105H185N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(126)110-56(57(123)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)50-144-99-84(138)82(136)91(66(49-118)152-99)157-101-85(139)93(75(129)61(44-113)147-101)158-97-71(108-54(5)121)79(133)89(64(47-116)150-97)155-102-86(140)94(77(131)67(153-102)51-145-96-70(107-53(4)120)78(132)88(63(46-115)149-96)154-100-83(137)81(135)74(128)60(43-112)146-100)159-98-72(109-55(6)122)80(134)90(65(48-117)151-98)156-103-87(141)95(76(130)62(45-114)148-103)161-105(104(142)143)41-58(124)69(106-52(3)119)92(160-105)73(127)59(125)42-111/h37,39,56-67,69-103,111-118,123-125,127-141H,7-36,38,40-51H2,1-6H3,(H,106,119)(H,107,120)(H,108,121)(H,109,122)(H,110,126)(H,142,143)/p-1/b39-37+/t56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,66?,67?,69+,70?,71?,72?,73+,74-,75-,76-,77-,78+,79+,80+,81-,82+,83?,84?,85?,86?,87?,88+,89+,90+,91+,92?,93-,94-,95-,96+,97-,98-,99+,100-,101-,102-,103-,105-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EZ04 SVESDBRNIOBWRX-CVVYECHSSA-M MNXM24987 5-methyl-5-hexenoic acid C7H11O2 -1 127.1616 InChI=1S/C7H12O2/c1-6(2)4-3-5-7(8)9/h1,3-5H2,2H3,(H,8,9)/p-1 CC(=C)CCCC([O-])=O lipidmaps:LMFA01020117 HCLVGAZUVMWYLF-UHFFFAOYSA-M MNXM24988 GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C76H137N3O32 0 1604.9019 InChI=1S/C76H137N3O32/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(88)79-45(46(87)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-100-73-63(97)61(95)66(50(39-83)106-73)107-75-64(98)70(58(92)48(37-81)103-75)111-72-54(78-44(5)86)68(67(51(40-84)105-72)108-74-62(96)60(94)55(89)42(3)101-74)109-76-65(99)69(57(91)49(38-82)104-76)110-71-53(77-43(4)85)59(93)56(90)47(36-80)102-71/h32,34,42,45-51,53-76,80-84,87,89-99H,6-31,33,35-41H2,1-5H3,(H,77,85)(H,78,86)(H,79,88)/b34-32+/t42?,45-,46+,47?,48?,49?,50?,51?,53?,54?,55+,56+,57-,58-,59+,60?,61+,62-,63?,64?,65?,66+,67+,68+,69-,70-,71-,72-,73+,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AR02 VXZNHBRJHOVEQN-PQTLAZGZSA-N MNXM24989 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C88H159N3O37 0 1851.202 InChI=1S/C88H159N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)70(109)76(57(45-95)121-84)123-88-75(114)81(78(59(47-97)122-88)124-82-61(89-50(4)98)67(106)64(103)54(42-92)117-82)128-87-74(113)80(66(105)56(44-94)119-87)127-83-62(90-51(5)99)79(126-85-71(110)68(107)63(102)49(3)116-85)77(58(46-96)120-83)125-86-72(111)69(108)65(104)55(43-93)118-86/h38,40,49,52-59,61-88,92-97,100,102-114H,6-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b40-38+/t49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67+,68?,69-,70+,71-,72?,73?,74?,75?,76+,77+,78-,79+,80-,81+,82-,83-,84+,85+,86-,87+,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DS05 HHDOMAFJWCUQSZ-YGOAGRIOSA-N MNXM24990 2-bromo-2-butenoic acid C4H4BrO2 -1 163.978 InChI=1S/C4H5BrO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)/p-1/b3-2- C\C=C(/Br)C([O-])=O lipidmaps:LMFA01090029 YKIKDQYYTAOTPL-IHWYPQMZSA-M MNXM24991 5-Hydroxy-7,2',6'-trimethoxyflavone C18H16O6 0 328.316 InChI=1S/C18H16O6/c1-21-10-7-11(19)17-12(20)9-16(24-15(17)8-10)18-13(22-2)5-4-6-14(18)23-3/h4-9,19H,1-3H3 COc1cc(O)c2c(c1)oc(cc2=O)-c1c(OC)cccc1OC lipidmaps:LMPK12110136 SYNMHBLAWSMSHJ-UHFFFAOYSA-N MNXM24992 3-oxo-heptadecanoic acid C17H31O3 -1 283.4268 InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20/h2-15H2,1H3,(H,19,20)/p-1 CCCCCCCCCCCCCCC(=O)CC([O-])=O lipidmaps:LMFA01060109 YJFOWGUVQLQGRL-UHFFFAOYSA-M MNXM24993 (23R)-3alpha,7alpha,17alpha,23-Tetrahydroxy-5beta-cholan-24-oic Acid C24H39O6 -1 423.5634 InChI=1S/C24H40O6/c1-13(10-19(27)21(28)29)24(30)9-6-17-20-16(5-8-23(17,24)3)22(2)7-4-15(25)11-14(22)12-18(20)26/h13-20,25-27,30H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16+,17+,18-,19-,20-,22+,23+,24+/m1/s1 [H][C@@](C)(C[C@@H](O)C([O-])=O)[C@@]1(O)CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010421 ALYJFBCWXLPJMU-OURYSSJNSA-M MNXM24994 Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C62H114N2O23 0 1255.5682 InChI=1S/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-54(78)52(76)56(44(36-67)83-60)85-62-55(79)58(87-61-53(77)51(75)49(73)43(35-66)82-61)57(45(37-68)84-62)86-59-47(63-39(3)69)50(74)48(72)42(34-65)81-59/h30,32,40-45,47-62,65-68,70,72-79H,4-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b32-30+/t40-,41+,42?,43?,44?,45?,47?,48-,49-,50+,51-,52+,53?,54?,55?,56+,57-,58+,59-,60+,61+,62-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DO02 IAQQDJJMKCHVPL-XFEZTZMUSA-N MNXM24995 1-(6-[5]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol C41H64O4 0 620.9445 InChI=1S/C41H64O4/c42-22-26(44-19-9-4-2-1-3-6-10-24-13-14-31-32(20-24)37-28-16-15-27(28)36(31)37)23-45-34(43)12-8-5-7-11-25-21-33-35(25)41-39-30-18-17-29(30)38(39)40(33)41/h24-33,35-42H,1-23H2/t24?,25?,26-,27?,28?,29?,30?,31?,32?,33?,35?,36?,37?,38?,39?,40?,41?/m0/s1 [H][C@](CO)(COC(=O)CCCCCC1CC2C1C1C3C4CCC4C3C21)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGL02070007 XKWHWOPINKVIBL-LJQAEPDPSA-N MNXM24996 7alpha,12alpha-Dihydroxy-5alpha-cholan-24-oic Acid C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010053 ZHCAAZIHTDCFJX-VKOHPBAUSA-M MNXM24997 3beta,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C lipidmaps:LMST04010087 BHQCQFFYRZLCQQ-WZNOYYHXSA-M MNXM24998 5,3'-Dihydroxy-6,7,8,2'-tetramethoxyisoflavone C19H18O8 0 374.3414 InChI=1S/C19H18O8/c1-23-15-9(6-5-7-11(15)20)10-8-27-16-12(13(10)21)14(22)17(24-2)19(26-4)18(16)25-3/h5-8,20,22H,1-4H3 COc1c(O)cccc1-c1coc2c(OC)c(OC)c(OC)c(O)c2c1=O lipidmaps:LMPK12050442 VEFTVFGQXJPQTG-UHFFFAOYSA-N MNXM24999 7,3',4',5'-tetramethylmyricetin C19H17O8 -1 373.334 InChI=1S/C19H18O8/c1-23-10-7-11(20)15-12(8-10)27-18(17(22)16(15)21)9-5-13(24-2)19(26-4)14(6-9)25-3/h5-8,20,22H,1-4H3/p-1 COc1cc([O-])c2c(c1)oc(-c1cc(OC)c(OC)c(OC)c1)c(O)c2=O metacyc:CPD-14937 XNIAWIUYUMBOBR-UHFFFAOYSA-M MNXM25000 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C107H188N5O51 -1 2360.6411 InChI=1S/C107H189N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(128)112-58(59(125)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-146-101-86(140)84(138)93(68(51-120)154-101)159-105-89(143)97(79(133)64(47-116)150-105)162-100-74(111-57(6)124)82(136)92(67(50-119)153-100)158-104-88(142)96(78(132)63(46-115)149-104)161-99-73(110-56(5)123)81(135)91(66(49-118)152-99)157-103-87(141)95(77(131)62(45-114)148-103)160-98-72(109-55(4)122)80(134)90(65(48-117)151-98)156-102-85(139)83(137)76(130)69(155-102)53-147-107(106(144)145)43-60(126)71(108-54(3)121)94(163-107)75(129)61(127)44-113/h39,41,58-69,71-105,113-120,125-127,129-143H,7-38,40,42-53H2,1-6H3,(H,108,121)(H,109,122)(H,110,123)(H,111,124)(H,112,128)(H,144,145)/p-1/b41-39+/t58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,68?,69?,71+,72?,73?,74?,75+,76-,77-,78-,79-,80+,81+,82+,83-,84+,85?,86?,87?,88?,89?,90+,91+,92+,93+,94?,95-,96-,97-,98-,99-,100-,101+,102-,103-,104-,105-,107+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GT05 AUOAJFNNJGFPTN-CKJARYHOSA-M MNXM25001 13E-octadecene-9,11-diynoic acid C18H25O2 -1 273.3904 InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,11-17H2,1H3,(H,19,20)/p-1/b6-5+ CCCC\C=C\C#CC#CCCCCCCCC([O-])=O lipidmaps:LMFA01030556 ACHMRCSARDWYGC-AATRIKPKSA-M MNXM25002 5,2'-Dihydroxy-7,4'-dimethoxyflavanone C17H16O6 0 316.3053 InChI=1S/C17H16O6/c1-21-9-3-4-11(12(18)5-9)15-8-14(20)17-13(19)6-10(22-2)7-16(17)23-15/h3-7,15,18-19H,8H2,1-2H3 COc1ccc(C2CC(=O)c3c(O)cc(OC)cc3O2)c(O)c1 lipidmaps:LMPK12140535 SNKAPDDRKJEOFE-UHFFFAOYSA-N MNXM25003 Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C98H174N4O48 0 2176.4282 InChI=1S/C98H174N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-62(115)102-51(52(114)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)46-133-93-79(129)76(126)86(60(45-110)142-93)147-97-80(130)87(68(118)55(40-105)138-97)148-91-65(101-50(5)113)73(123)85(59(44-109)141-91)146-98-82(132)89(149-92-64(100-49(4)112)72(122)84(58(43-108)140-92)144-94-77(127)74(124)66(116)53(38-103)135-94)70(120)61(143-98)47-134-90-63(99-48(3)111)71(121)83(57(42-107)139-90)145-96-81(131)88(69(119)56(41-106)137-96)150-95-78(128)75(125)67(117)54(39-104)136-95/h34,36,51-61,63-98,103-110,114,116-132H,6-33,35,37-47H2,1-5H3,(H,99,111)(H,100,112)(H,101,113)(H,102,115)/b36-34+/t51-,52+,53?,54?,55?,56?,57?,58?,59?,60?,61?,63?,64?,65?,66-,67-,68-,69-,70-,71+,72+,73+,74-,75-,76+,77?,78?,79?,80?,81?,82?,83+,84+,85+,86+,87-,88-,89-,90+,91-,92-,93+,94-,95-,96-,97-,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BO03 RIBZEHLBPULMFE-HPSXMRNKSA-N MNXM25004 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galx1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6}Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C113H196N5O55 -1 2504.7664 InChI=1S/C113H197N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(134)118-60(61(131)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-154-106-91(149)88(146)97(70(52-126)163-106)167-109-92(150)99(80(138)64(46-120)157-109)169-104-75(116-58(6)129)84(142)94(68(50-124)161-104)165-108-90(148)87(145)79(137)71(164-108)54-155-103-74(115-57(5)128)83(141)96(67(49-123)160-103)168-111-102(171-107-89(147)86(144)77(135)55(3)156-107)101(82(140)66(48-122)159-111)170-105-76(117-59(7)130)85(143)95(69(51-125)162-105)166-110-93(151)100(81(139)65(47-121)158-110)173-113(112(152)153)44-62(132)73(114-56(4)127)98(172-113)78(136)63(133)45-119/h22-23,40,42,55,60-71,73-111,119-126,131-133,135-151H,8-21,24-39,41,43-54H2,1-7H3,(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,134)(H,152,153)/p-1/b23-22-,42-40+/t55?,60-,61+,62?,63+,64?,65?,66?,67?,68?,69?,70?,71?,73+,74?,75?,76?,77+,78+,79-,80-,81-,82-,83+,84+,85+,86?,87-,88+,89-,90?,91?,92?,93?,94+,95+,96+,97+,98?,99-,100-,101-,102?,103+,104-,105-,106+,107+,108-,109-,110-,111-,113-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FC07 UPEZELNECCZIJA-WTIHVXLHSA-M MNXM25005 Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505DO00 MNXM25006 Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C114H201N5O57 0 2553.815 InChI=1S/C114H201N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(135)119-58(59(134)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)52-155-108-89(150)86(147)97(68(50-128)166-108)170-113-91(152)101(78(139)62(44-122)160-113)174-106-73(117-56(6)132)82(143)95(66(48-126)164-106)168-111-90(151)100(77(138)61(43-121)158-111)173-105-72(116-55(5)131)83(144)96(67(49-127)163-105)169-112-92(153)103(80(141)63(45-123)159-112)176-107-74(118-57(7)133)99(172-109-87(148)84(145)75(136)53(3)156-109)98(69(51-129)165-107)171-114-93(154)102(79(140)64(46-124)161-114)175-104-71(115-54(4)130)81(142)94(65(47-125)162-104)167-110-88(149)85(146)76(137)60(42-120)157-110/h38,40,53,58-69,71-114,120-129,134,136-154H,8-37,39,41-52H2,1-7H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,135)/b40-38+/t53?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75+,76-,77-,78-,79-,80-,81+,82+,83+,84?,85-,86+,87-,88?,89?,90?,91?,92?,93?,94+,95+,96+,97+,98+,99+,100-,101-,102-,103-,104-,105-,106-,107-,108+,109+,110-,111-,112-,113-,114-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@@H](O[C@@H]%10OC(CO)[C@H](O)[C@H](O)C%10O)[C@H](O)C9NC(C)=O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CD04 SIUDQPKQPPYUAS-JRBHPJPZSA-N MNXM25007 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C122H214N6O61 0 2741.0082 InChI=1S/C122H214N6O61/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-74(144)128-62(63(143)42-40-38-36-34-32-30-23-21-19-17-15-13-11-2)53-166-116-98(163)95(160)104(72(52-137)178-116)181-119-99(164)105(84(149)66(46-131)172-119)184-114-78(126-60(8)141)91(156)101(70(50-135)176-114)180-120-100(165)106(185-115-79(127-61(9)142)92(157)103(71(51-136)177-115)183-122-110(189-118-97(162)94(159)81(146)56(4)169-118)108(86(151)68(48-133)174-122)187-113-76(124-58(6)139)89(154)83(148)65(45-130)171-113)87(152)73(179-120)54-167-111-77(125-59(7)140)90(155)102(69(49-134)175-111)182-121-109(188-117-96(161)93(158)80(145)55(3)168-117)107(85(150)67(47-132)173-121)186-112-75(123-57(5)138)88(153)82(147)64(44-129)170-112/h40,42,55-56,62-73,75-122,129-137,143,145-165H,10-39,41,43-54H2,1-9H3,(H,123,138)(H,124,139)(H,125,140)(H,126,141)(H,127,142)(H,128,144)/b42-40+/t55?,56?,62-,63+,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,75?,76?,77?,78?,79?,80+,81+,82-,83-,84-,85-,86-,87-,88+,89+,90+,91+,92+,93?,94?,95+,96-,97-,98?,99?,100?,101+,102+,103+,104+,105-,106-,107-,108-,109?,110?,111+,112-,113+,114-,115-,116+,117+,118+,119-,120-,121-,122-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CR04 ZQVUSMPVPQGXTI-OBKPNVNZSA-N MNXM25008 4alpha,24beta-Dimethyl-5alpha-cholest-22-en-3beta-4beta-diol C29H50O2 0 430.7061 InChI=1S/C29H50O2/c1-18(2)19(3)8-9-20(4)22-11-12-23-21-10-13-25-28(6,17-15-26(30)29(25,7)31)24(21)14-16-27(22,23)5/h8-9,18-26,30-31H,10-17H2,1-7H3/b9-8+/t19-,20?,21?,22-,23?,24?,25-,26+,27-,28-,29-/m1/s1 [H][C@@]12CCC3C4CC[C@H](C(C)\C=C\[C@@H](C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@]2(C)O lipidmaps:LMST01030143 OEVFKRDHFSJHRT-WLLRPMEHSA-N MNXM25009 3S,7,11-Trimethyl-6E,10-dodecadienal C15H26O 0 222.3663 InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,12,15H,5-6,8,10-11H2,1-4H3/b14-9+/t15-/m0/s1 [H]C(=O)C[C@@H](C)CC\C=C(/C)CCC=C(C)C lipidmaps:LMFA06000160 ITBYWGRSPHMAEE-HNRFISLBSA-N MNXM25010 Fucalpha1-3GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505DE00 MNXM25011 GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C82H150N2O33 0 1692.062 InChI=1S/C82H150N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(93)84-50(51(92)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)48-106-78-67(101)65(99)72(56(46-89)111-78)113-79-68(102)66(100)73(57(47-90)112-79)114-80-70(104)75(62(96)54(44-87)108-80)116-82-71(105)76(63(97)55(45-88)110-82)117-81-69(103)74(61(95)53(43-86)109-81)115-77-59(83-49(3)91)64(98)60(94)52(42-85)107-77/h38,40,50-57,59-82,85-90,92,94-105H,4-37,39,41-48H2,1-3H3,(H,83,91)(H,84,93)/b40-38+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60-,61-,62-,63-,64+,65+,66+,67?,68?,69?,70?,71?,72+,73-,74-,75-,76-,77-,78+,79-,80-,81+,82+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AQ06 CTRURFDKSMRXNK-KPLJXNRDSA-N MNXM25012 NeuGcalpha2-8NeuGcalpha2-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C90H156N4O46 -2 2030.2019 InChI=1S/C90H158N4O46/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-58(109)92-47(48(105)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)45-127-83-71(119)69(117)75(56(41-100)131-83)133-84-72(120)70(118)76(57(42-101)132-84)134-85-73(121)80(66(114)53(38-97)129-85)136-82-63(91-46(3)104)77(65(113)52(37-96)128-82)135-86-74(122)81(67(115)54(39-98)130-86)140-90(88(125)126)35-50(107)62(94-60(111)44-103)79(139-90)68(116)55(40-99)137-89(87(123)124)34-49(106)61(93-59(110)43-102)78(138-89)64(112)51(108)36-95/h30,32,47-57,61-86,95-103,105-108,112-122H,4-29,31,33-45H2,1-3H3,(H,91,104)(H,92,109)(H,93,110)(H,94,111)(H,123,124)(H,125,126)/p-2/b32-30+/t47-,48+,49?,50?,51+,52?,53?,54?,55+,56?,57?,61+,62+,63?,64+,65-,66-,67-,68+,69+,70+,71?,72?,73?,74?,75+,76-,77+,78?,79?,80-,81-,82-,83+,84-,85-,86-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(=O)CO)C(O6)[C@H](O)[C@@H](CO)O[C@@]6(CC(O)[C@@H](NC(=O)CO)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AG02 NLMLXRXIUDBFTL-IVAJQIRMSA-L MNXM25013 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C108H190N6O53 0 2420.6726 InChI=1S/C108H190N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(130)114-56(57(129)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)49-148-104-86(143)85(142)91(66(48-123)158-104)160-105-87(144)97(81(138)63(45-120)155-105)166-102-73(113-55(7)128)94(78(135)62(44-119)153-102)163-108-90(147)98(167-103-72(112-54(6)127)93(77(134)61(43-118)154-103)162-107-89(146)96(80(137)65(47-122)157-107)165-101-70(110-52(4)125)84(141)75(132)59(41-116)152-101)82(139)67(159-108)50-149-99-71(111-53(5)126)92(76(133)60(42-117)150-99)161-106-88(145)95(79(136)64(46-121)156-106)164-100-69(109-51(3)124)83(140)74(131)58(40-115)151-100/h36,38,56-67,69-108,115-123,129,131-147H,8-35,37,39-50H2,1-7H3,(H,109,124)(H,110,125)(H,111,126)(H,112,127)(H,113,128)(H,114,130)/b38-36+/t56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73?,74-,75-,76+,77+,78+,79-,80-,81-,82-,83+,84+,85+,86?,87?,88?,89?,90?,91+,92+,93+,94+,95-,96-,97-,98-,99+,100-,101+,102-,103-,104+,105-,106-,107-,108-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BK03 TUZUKXWLUCACSR-BCINTCNNSA-N MNXM25014 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C114H201N5O57 0 2553.815 InChI=1S/C114H201N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(134)119-58(59(133)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-155-108-91(151)88(148)99(68(50-128)166-108)171-112-93(153)101(79(139)63(45-123)160-112)174-105-72(116-55(5)130)83(143)97(66(48-126)163-105)170-113-94(154)102(80(140)69(167-113)52-156-104-71(115-54(4)129)81(141)95(64(46-124)162-104)168-110-90(150)86(146)76(136)60(42-120)158-110)175-107-73(117-56(6)131)82(142)96(65(47-125)164-107)169-111-92(152)100(78(138)62(44-122)159-111)173-106-74(118-57(7)132)84(144)98(67(49-127)165-106)172-114-103(87(147)77(137)61(43-121)161-114)176-109-89(149)85(145)75(135)53(3)157-109/h38,40,53,58-69,71-114,120-128,133,135-154H,8-37,39,41-52H2,1-7H3,(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,134)/b40-38+/t53?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75+,76-,77-,78-,79-,80-,81+,82+,83+,84+,85?,86-,87-,88+,89-,90?,91?,92?,93?,94?,95+,96+,97+,98+,99+,100-,101-,102-,103?,104+,105-,106-,107-,108+,109+,110-,111-,112-,113-,114-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EO04 YVYVYDPWIWXIPW-JMJGRIQZSA-N MNXM25015 4Z,8-Nonadienal C9H14O 0 138.2069 InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h2,5-6,9H,1,3-4,7-8H2/b6-5- [H]C(=O)CC\C=C/CCC=C lipidmaps:LMFA06000139 ISNGFCODFAPWPE-WAYWQWQTSA-N MNXM25016 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601EO00 MNXM25017 2-methyl-tridecanoic acid C14H27O2 -1 227.3635 InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13(2)14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/p-1 CCCCCCCCCCCC(C)C([O-])=O lipidmaps:LMFA01020069 FZUUHEZQCQGYNX-UHFFFAOYSA-M MNXM25018 NeuAcalpha2-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C79H140N3O31 -1 1627.9589 InChI=1S/C79H141N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(93)82-50(51(90)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-104-75-66(99)64(97)69(56(45-86)107-75)109-76-67(100)65(98)70(57(46-87)108-76)110-77-68(101)73(63(96)55(44-85)106-77)111-74-60(81-49(4)89)72(62(95)54(43-84)105-74)113-79(78(102)103)41-52(91)59(80-48(3)88)71(112-79)61(94)53(92)42-83/h19-20,37,39,50-57,59-77,83-87,90-92,94-101H,5-18,21-36,38,40-47H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,102,103)/p-1/b20-19-,39-37+/t50-,51+,52?,53+,54?,55?,56?,57?,59+,60?,61+,62-,63-,64+,65+,66?,67?,68?,69+,70-,71?,72+,73-,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AH07 DCVKSAIBCFYNBB-NQCRTBRNSA-M MNXM25019 GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C92H159N5O45 -2 2055.2545 InChI=1S/C92H161N5O45/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-61(114)96-50(51(109)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)46-129-86-73(122)72(121)76(58(42-102)132-86)135-87-74(123)82(141-91(89(125)126)36-52(110)63(93-47(3)106)80(139-91)67(116)54(112)38-98)78(60(44-104)133-87)137-85-66(95-49(5)108)79(70(119)57(41-101)131-85)138-88-75(124)83(77(59(43-103)134-88)136-84-65(94-48(4)107)71(120)69(118)56(40-100)130-84)142-92(90(127)128)37-53(111)64(97-62(115)45-105)81(140-92)68(117)55(113)39-99/h32,34,50-60,63-88,98-105,109-113,116-124H,6-31,33,35-46H2,1-5H3,(H,93,106)(H,94,107)(H,95,108)(H,96,114)(H,97,115)(H,125,126)(H,127,128)/p-2/b34-32+/t50-,51+,52?,53?,54+,55+,56?,57?,58?,59?,60?,63+,64+,65?,66?,67+,68+,69-,70-,71+,72+,73?,74?,75?,76+,77-,78-,79+,80?,81?,82+,83+,84-,85-,86+,87-,88-,91-,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CA02 MUEGGYZEBGWWAF-CNAUYBNPSA-L MNXM25020 7alpha,12alpha-Dihydroxy-3-oxochola-1,4-dien-24-oic Acid C24H33O5 -1 401.5164 InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-10,13,16-20,22,26-27H,4-7,11-12H2,1-3H3,(H,28,29)/p-1/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010244 QKYFOPPSEWXMGR-DFQOQHGMSA-M MNXM25021 5,7,2',6'-Tetrahydroxyflavone C15H9O6 -1 285.2289 InChI=1S/C15H10O6/c16-7-4-10(19)15-11(20)6-13(21-12(15)5-7)14-8(17)2-1-3-9(14)18/h1-6,16-19H/p-1 Oc1cccc(O)c1-c1cc(=O)c2c(O)cc([O-])cc2o1 lipidmaps:LMPK12110134 WJXXUIYFPVIHDH-UHFFFAOYSA-M MNXM25022 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C110H195N5O52 0 2419.7276 InChI=1S/C110H195N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(130)115-59(60(129)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-148-105-88(144)86(142)95(69(52-124)158-105)161-109-91(147)98(79(135)64(47-119)153-109)165-103-73(113-57(6)127)83(139)93(67(50-122)156-103)159-107-89(145)96(77(133)62(45-117)151-107)163-102-72(112-56(5)126)82(138)92(66(49-121)155-102)160-108-90(146)97(78(134)63(46-118)152-108)164-104-74(114-58(7)128)84(140)94(68(51-123)157-104)162-110-100(167-106-87(143)85(141)75(131)54(3)149-106)99(80(136)65(48-120)154-110)166-101-71(111-55(4)125)81(137)76(132)61(44-116)150-101/h40,42,54,59-69,71-110,116-124,129,131-147H,8-39,41,43-53H2,1-7H3,(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,130)/b42-40+/t54?,59-,60+,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75+,76-,77-,78-,79-,80-,81+,82+,83+,84+,85?,86+,87-,88?,89?,90?,91?,92+,93+,94+,95+,96-,97-,98-,99-,100?,101+,102-,103-,104-,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9NC(C)=O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CT05 PWLCIXITRDZDFI-DHDKBQPGSA-N MNXM25023 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C110H196N4O51 0 2390.7294 InChI=1S/C110H196N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(127)114-60(61(126)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-146-104-88(142)84(138)93(67(51-120)156-104)158-109-90(144)100(79(133)64(48-117)151-109)165-103-73(113-59(7)125)97(162-106-86(140)82(136)75(129)56(4)148-106)95(69(53-122)155-103)160-110-91(145)98(77(131)65(49-118)152-110)163-101-71(111-57(5)123)80(134)92(66(50-119)153-101)157-108-89(143)99(78(132)63(47-116)150-108)164-102-72(112-58(6)124)96(161-105-85(139)81(135)74(128)55(3)147-105)94(68(52-121)154-102)159-107-87(141)83(137)76(130)62(46-115)149-107/h42,44,55-56,60-69,71-110,115-122,126,128-145H,8-41,43,45-54H2,1-7H3,(H,111,123)(H,112,124)(H,113,125)(H,114,127)/b44-42+/t55?,56?,60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74+,75+,76-,77-,78-,79-,80+,81?,82?,83-,84+,85-,86-,87?,88?,89?,90?,91?,92+,93+,94+,95+,96+,97+,98-,99-,100-,101-,102-,103-,104+,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CH06 CDWFWAUFTUFCQB-SSFKQJKUSA-N MNXM25024 9-OAc-NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C84H144N4O40 -2 1850.0461 InChI=1S/C84H146N4O40/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(98)48(88-58(103)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-117-78-67(109)66(108)70(56(40-92)120-78)122-80-69(111)76(128-84(82(114)115)36-51(100)59(85-44(3)94)73(125-84)62(104)52(101)37-89)71(57(41-93)121-80)123-77-61(87-46(5)96)72(64(106)54(38-90)118-77)124-79-68(110)75(65(107)55(39-91)119-79)127-83(81(112)113)35-50(99)60(86-45(4)95)74(126-83)63(105)53(102)43-116-47(6)97/h31,33,48-57,59-80,89-93,98-102,104-111H,7-30,32,34-43H2,1-6H3,(H,85,94)(H,86,95)(H,87,96)(H,88,103)(H,112,113)(H,114,115)/p-2/b33-31+/t48-,49+,50?,51?,52+,53+,54?,55?,56?,57?,59+,60+,61?,62+,63+,64-,65-,66+,67?,68?,69?,70+,71-,72+,73?,74?,75-,76+,77-,78+,79-,80-,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)COC(C)=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CK01 GCYPECJSHOYWPA-HNEHWGNHSA-L MNXM25025 18-nonadecynoic acid C19H33O2 -1 293.4647 InChI=1S/C19H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h1H,3-18H2,(H,20,21)/p-1 [O-]C(=O)CCCCCCCCCCCCCCCCC#C lipidmaps:LMFA01030503 KZVSOXSKIQOJLZ-UHFFFAOYSA-M MNXM25026 6,8-nonadienal C9H14O 0 138.2069 InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h2-4,9H,1,5-8H2/b4-3+ [H]C(=O)CCCC\C=C\C=C lipidmaps:LMFA06000049 KFCWBYVPPYORPI-ONEGZZNKSA-N MNXM25027 Galbeta1-3(NeuAcalpha2-6)(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C83H148N3O35 -1 1748.0629 InChI=1S/C83H149N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(96)86-50(51(93)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)45-110-78-70(106)67(103)72(56(44-90)115-78)117-81-71(107)76(64(100)55(43-89)114-81)120-77-60(85-49(5)92)75(119-80-69(105)66(102)63(99)54(42-88)113-80)73(118-79-68(104)65(101)61(97)47(3)112-79)57(116-77)46-111-83(82(108)109)40-52(94)59(84-48(4)91)74(121-83)62(98)53(95)41-87/h36,38,47,50-57,59-81,87-90,93-95,97-107H,6-35,37,39-46H2,1-5H3,(H,84,91)(H,85,92)(H,86,96)(H,108,109)/p-1/b38-36+/t47?,50-,51+,52?,53+,54?,55?,56?,57?,59+,60?,61+,62+,63-,64-,65?,66-,67+,68-,69?,70?,71?,72+,73+,74?,75+,76-,77-,78+,79+,80-,81-,83+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DS04 INEBQSBEZKOSQT-UDGWBXSDSA-M MNXM25029 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C109H190N5O55 -1 2450.6759 InChI=1S/C109H191N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(131)114-56(57(128)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)50-150-102-84(143)82(141)91(66(48-122)159-102)162-105-85(144)95(75(134)60(42-116)153-105)165-99-70(111-53(5)125)79(138)89(64(46-120)156-99)160-104-86(145)97(77(136)61(43-117)152-104)167-101-72(113-55(7)127)94(164-103-83(142)81(140)73(132)51(3)151-103)92(67(49-123)158-101)163-106-87(146)96(76(135)62(44-118)154-106)166-100-71(112-54(6)126)80(139)90(65(47-121)157-100)161-107-88(147)98(78(137)63(45-119)155-107)169-109(108(148)149)40-58(129)69(110-52(4)124)93(168-109)74(133)59(130)41-115/h36,38,51,56-67,69-107,115-123,128-130,132-147H,8-35,37,39-50H2,1-7H3,(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,114,131)(H,148,149)/p-1/b38-36+/t51?,56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,66?,67?,69+,70?,71?,72?,73+,74+,75-,76-,77-,78-,79+,80+,81?,82+,83-,84?,85?,86?,87?,88?,89+,90+,91+,92+,93?,94+,95-,96-,97-,98-,99-,100-,101-,102+,103+,104-,105-,106-,107-,109-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601ES03 MEYHCKMEBXUGIL-SZHBBQNFSA-M MNXM25032 8E-heptadecenoic acid C17H31O2 -1 267.4274 InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h9-10H,2-8,11-16H2,1H3,(H,18,19)/p-1/b10-9+ CCCCCCCC\C=C\CCCCCCC([O-])=O lipidmaps:LMFA01030287 ZBIGLIMGCLJKHN-MDZDMXLPSA-M MNXM25033 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C124H216N6O61 0 2767.0454 InChI=1S/C124H216N6O61/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-76(146)130-64(65(145)44-42-40-38-36-34-32-23-21-19-17-15-13-11-2)55-168-118-100(165)97(162)106(74(54-139)180-118)183-121-101(166)107(86(151)68(48-133)174-121)186-116-80(128-62(8)143)93(158)103(72(52-137)178-116)182-122-102(167)108(187-117-81(129-63(9)144)94(159)105(73(53-138)179-117)185-124-112(191-120-99(164)96(161)83(148)58(4)171-120)110(88(153)70(50-135)176-124)189-115-78(126-60(6)141)91(156)85(150)67(47-132)173-115)89(154)75(181-122)56-169-113-79(127-61(7)142)92(157)104(71(51-136)177-113)184-123-111(190-119-98(163)95(160)82(147)57(3)170-119)109(87(152)69(49-134)175-123)188-114-77(125-59(5)140)90(155)84(149)66(46-131)172-114/h24-25,42,44,57-58,64-75,77-124,131-139,145,147-167H,10-23,26-41,43,45-56H2,1-9H3,(H,125,140)(H,126,141)(H,127,142)(H,128,143)(H,129,144)(H,130,146)/b25-24-,44-42+/t57?,58?,64-,65+,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,77?,78?,79?,80?,81?,82+,83+,84-,85-,86-,87-,88-,89-,90+,91+,92+,93+,94+,95?,96?,97+,98-,99-,100?,101?,102?,103+,104+,105+,106+,107-,108-,109-,110-,111?,112?,113+,114-,115+,116-,117-,118+,119+,120+,121-,122-,123-,124-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CR07 WPBOSBLOSANODC-OMBCNOMOSA-N MNXM25034 3-aminooctanoic acid C8H17NO2 0 159.2261 InChI=1S/C8H17NO2/c1-2-3-4-5-7(9)6-8(10)11/h7H,2-6,9H2,1H3,(H,10,11) CCCCCC([NH3+])CC([O-])=O chebi:73739 FYHHDJRMDOBZJF-UHFFFAOYSA-N MNXM25035 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C82H142N4O39 -2 1808.0094 InChI=1S/C82H144N4O39/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(96)46(86-56(100)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-114-76-66(107)65(106)70(55(41-92)118-76)120-77-67(108)73(61(102)51(37-88)115-77)121-75-59(85-45(5)95)64(105)69(54(40-91)117-75)119-78-68(109)74(62(103)52(38-89)116-78)125-82(80(112)113)35-49(98)58(84-44(4)94)72(124-82)63(104)53(39-90)122-81(79(110)111)34-48(97)57(83-43(3)93)71(123-81)60(101)50(99)36-87/h30,32,46-55,57-78,87-92,96-99,101-109H,6-29,31,33-42H2,1-5H3,(H,83,93)(H,84,94)(H,85,95)(H,86,100)(H,110,111)(H,112,113)/p-2/b32-30+/t46-,47+,48?,49?,50+,51?,52?,53+,54?,55?,57+,58+,59?,60+,61-,62-,63+,64+,65+,66?,67?,68?,69+,70+,71?,72?,73-,74-,75-,76+,77-,78-,81+,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EG01 WPXLXMFVMJZZQG-PPQNEXASSA-L MNXM25036 2,5-decadienoic acid C10H15O2 -1 167.2254 InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h5-6,8-9H,2-4,7H2,1H3,(H,11,12)/p-1/b6-5+,9-8+ CCCC\C=C\C\C=C\C([O-])=O lipidmaps:LMFA01030201 ZPKMYFGIJPDUBP-HHWLVVFRSA-M MNXM25037 3Z,6Z-Nonadien-1-ol C9H16O 0 140.2227 InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,10H,2,5,8-9H2,1H3/b4-3-,7-6- CC\C=C/C\C=C/CCO lipidmaps:LMFA05000136 PICGPEBVZGCYBV-CWWKMNTPSA-N MNXM25038 GalNAcbeta1-3Galalpha1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C80H145N3O33 0 1677.0076 InChI=1S/C80H145N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(93)83-48(49(92)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-105-77-66(101)64(99)71(54(43-88)110-77)113-78-67(102)65(100)70(55(44-89)111-78)112-76-58(82-47(4)91)72(60(95)51(40-85)107-76)114-79-69(104)74(62(97)53(42-87)108-79)116-80-68(103)73(61(96)52(41-86)109-80)115-75-57(81-46(3)90)63(98)59(94)50(39-84)106-75/h35,37,48-55,57-80,84-89,92,94-104H,5-34,36,38-45H2,1-4H3,(H,81,90)(H,82,91)(H,83,93)/b37-35+/t48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59-,60-,61-,62-,63+,64+,65+,66?,67?,68?,69?,70-,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AM04 YIPCOAYMNZCSJG-BTYOQIIDSA-N MNXM25039 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C116H204N6O57 0 2594.867 InChI=1S/C116H204N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-72(138)122-60(61(137)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)52-158-111-93(154)91(152)97(70(51-131)169-111)171-113-94(155)102(85(146)67(48-128)166-113)176-109-76(120-58(7)135)99(82(143)65(46-126)164-109)173-115-96(157)103(87(148)71(170-115)53-159-106-75(119-57(6)134)98(81(142)64(45-125)161-106)172-114-95(156)101(84(145)68(49-129)167-114)175-107-73(117-55(4)132)88(149)79(140)62(43-123)162-107)177-110-77(121-59(8)136)100(83(144)66(47-127)165-110)174-116-105(179-112-92(153)90(151)78(139)54(3)160-112)104(86(147)69(50-130)168-116)178-108-74(118-56(5)133)89(150)80(141)63(44-124)163-108/h39,41,54,60-71,73-116,123-131,137,139-157H,9-38,40,42-53H2,1-8H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,136)(H,122,138)/b41-39+/t54?,60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77?,78+,79-,80-,81+,82+,83+,84-,85-,86-,87-,88+,89+,90?,91+,92-,93?,94?,95?,96?,97+,98+,99+,100+,101-,102-,103-,104-,105?,106+,107-,108+,109-,110-,111+,112+,113-,114-,115-,116-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BN04 RNSBFWDUQVHIFN-NGPWFRLZSA-N MNXM25040 Fucalpha1-3GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C80H145N3O32 0 1661.0082 InChI=1S/C80H145N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-56(92)83-49(50(91)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)45-104-77-67(101)64(98)71(54(43-87)109-77)112-79-68(102)65(99)70(55(44-88)110-79)111-75-57(81-47(4)89)73(61(95)51(40-84)106-75)114-80-69(103)74(62(96)53(42-86)108-80)115-76-58(82-48(5)90)72(60(94)52(41-85)107-76)113-78-66(100)63(97)59(93)46(3)105-78/h36,38,46,49-55,57-80,84-88,91,93-103H,6-35,37,39-45H2,1-5H3,(H,81,89)(H,82,90)(H,83,92)/b38-36+/t46?,49-,50+,51?,52?,53?,54?,55?,57?,58?,59+,60+,61-,62-,63?,64+,65+,66-,67?,68?,69?,70-,71+,72+,73+,74-,75-,76-,77+,78+,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AG04 AUIBAIHGXJORCS-CNMIDIGASA-N MNXM25041 GalNAcalpha1-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C80H145N3O33 0 1677.0076 InChI=1S/C80H145N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(93)83-48(49(92)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-105-77-66(101)64(99)70(54(43-88)110-77)112-78-67(102)65(100)71(55(44-89)111-78)113-79-68(103)74(62(97)52(41-86)108-79)116-76-58(82-47(4)91)72(60(95)51(40-85)107-76)114-80-69(104)73(61(96)53(42-87)109-80)115-75-57(81-46(3)90)63(98)59(94)50(39-84)106-75/h35,37,48-55,57-80,84-89,92,94-104H,5-34,36,38-45H2,1-4H3,(H,81,90)(H,82,91)(H,83,93)/b37-35+/t48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59-,60-,61-,62-,63+,64+,65+,66?,67?,68?,69?,70+,71-,72+,73-,74-,75+,76-,77+,78-,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BE04 WWYDYCPSHVSWQR-ABLYPBFGSA-N MNXM25043 GalNAcbeta1-3Galalpha1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C74H134N2O28 0 1499.8524 InChI=1S/C74H134N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-62(91)61(90)66(53(44-81)100-71)101-72-64(93)68(58(87)51(42-79)97-72)103-74-65(94)69(59(88)52(43-80)99-74)104-73-63(92)67(57(86)50(41-78)98-73)102-70-55(75-46(3)82)60(89)56(85)49(40-77)96-70/h18-19,36,38,47-53,55-74,77-81,83,85-94H,4-17,20-35,37,39-45H2,1-3H3,(H,75,82)(H,76,84)/b19-18-,38-36+/t47-,48+,49?,50?,51?,52?,53?,55?,56-,57-,58-,59-,60+,61+,62?,63?,64?,65?,66+,67-,68-,69-,70-,71+,72-,73+,74+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DN07 CEQMTQMLTSXZRK-ZXXVNGHTSA-N MNXM25044 9Z-Dodecen-1-ol C12H24O 0 184.3184 InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-4,13H,2,5-12H2,1H3/b4-3- CC\C=C/CCCCCCCCO lipidmaps:LMFA05000158 GJNNIRNIXNLOJP-ARJAWSKDSA-N MNXM25045 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C90H161N3O37 0 1877.2392 InChI=1S/C90H161N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)73(112)78(61(49-99)124-86)125-88-76(115)81(69(108)59(47-97)121-88)128-84-63(91-52(4)100)79(67(106)57(45-95)119-84)126-89-77(116)82(70(109)60(48-98)122-89)129-85-64(92-53(5)101)80(68(107)58(46-96)120-85)127-90-83(72(111)66(105)56(44-94)123-90)130-87-74(113)71(110)65(104)51(3)118-87/h20-21,40,42,51,54-61,63-90,94-99,102,104-116H,6-19,22-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b21-20-,42-40+/t51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66-,67+,68+,69-,70-,71?,72-,73+,74-,75?,76?,77?,78+,79+,80+,81-,82-,83?,84-,85-,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AN08 GNHYSLRDOOLKON-OZEKHJSMSA-N MNXM25046 7,11,14-Eicosatrienoic acid C20H33O2 -1 305.4754 InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,13-14H,2-5,8,11-12,15-19H2,1H3,(H,21,22)/p-1/b7-6+,10-9+,14-13+ CCCCC\C=C\C\C=C\CC\C=C\CCCCCC([O-])=O lipidmaps:LMFA01030383 PTZVBFWVXXLKST-JRVLCRGASA-M MNXM25047 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C88H154N4O39 -2 1892.1689 InChI=1S/C88H156N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(106)92-52(53(101)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-120-82-72(113)71(112)75(60(46-97)124-82)126-83-73(114)79(68(109)58(44-95)122-83)128-81-65(91-51(5)100)76(70(111)61(125-81)48-121-87(85(116)117)40-54(102)63(89-49(3)98)77(129-87)66(107)56(104)42-93)127-84-74(115)80(69(110)59(45-96)123-84)131-88(86(118)119)41-55(103)64(90-50(4)99)78(130-88)67(108)57(105)43-94/h36,38,52-61,63-84,93-97,101-105,107-115H,6-35,37,39-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,100)(H,92,106)(H,116,117)(H,118,119)/p-2/b38-36+/t52-,53+,54?,55?,56+,57+,58?,59?,60?,61?,63+,64+,65?,66+,67+,68-,69-,70+,71+,72?,73?,74?,75+,76+,77?,78?,79-,80-,81-,82+,83-,84-,87+,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DU04 RNVIGQMIMPRDAT-IGNJRFMNSA-L MNXM25048 5,7-Dihydroxy-4'-methoxy-8-C-prenyl-3'-(3-hydroxy-3-methylbutyl)flavanone C26H32O6 0 440.5287 InChI=1S/C26H32O6/c1-15(2)6-8-18-19(27)13-20(28)24-21(29)14-23(32-25(18)24)16-7-9-22(31-5)17(12-16)10-11-26(3,4)30/h6-7,9,12-13,23,27-28,30H,8,10-11,14H2,1-5H3 COc1ccc(cc1CCC(C)(C)O)C1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1 lipidmaps:LMPK12140347 WPWHKJJCZFDYPF-UHFFFAOYSA-N MNXM25049 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C103H180N5O51 -1 2304.5347 InChI=1S/C103H181N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(125)108-54(55(122)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)49-142-97-80(135)79(134)88(65(48-117)150-97)154-100-83(138)92(74(129)60(43-112)145-100)157-95-69(106-52(5)120)77(132)86(63(46-115)148-95)152-98-81(136)90(72(127)58(41-110)143-98)155-94-68(105-51(4)119)76(131)85(62(45-114)147-94)151-99-82(137)91(73(128)59(42-111)144-99)156-96-70(107-53(6)121)78(133)87(64(47-116)149-96)153-101-84(139)93(75(130)61(44-113)146-101)159-103(102(140)141)39-56(123)67(104-50(3)118)89(158-103)71(126)57(124)40-109/h35,37,54-65,67-101,109-117,122-124,126-139H,7-34,36,38-49H2,1-6H3,(H,104,118)(H,105,119)(H,106,120)(H,107,121)(H,108,125)(H,140,141)/p-1/b37-35+/t54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,64?,65?,67+,68?,69?,70?,71+,72-,73-,74-,75-,76+,77+,78+,79+,80?,81?,82?,83?,84?,85+,86+,87+,88+,89?,90-,91-,92-,93-,94-,95-,96-,97+,98-,99-,100-,101-,103-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FK03 XKULJBJNKIOWNV-RDYRQHEASA-M MNXM25050 14Z-tricosenoic acid C23H43O2 -1 351.5869 InChI=1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h9-10H,2-8,11-22H2,1H3,(H,24,25)/p-1/b10-9- CCCCCCCC\C=C/CCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030413 BRCMIDDAOIVEAZ-KTKRTIGZSA-M MNXM25051 3,5,7,3',4'-Pentahydroxy-6-methoxyflavan 3-O-[glucopyranosyl-(4->1)-alpha-D-xylopyranoside] C27H34O16 0 614.5493 InChI=1S/C27H34O16/c1-38-25-13(31)6-14-10(18(25)32)5-15(24(40-14)9-2-3-11(29)12(30)4-9)41-26-22(36)20(34)17(8-39-26)43-27-23(37)21(35)19(33)16(7-28)42-27/h2-4,6,15-17,19-24,26-37H,5,7-8H2,1H3/t15?,16?,17-,19-,20?,21+,22?,23?,24?,26-,27+/m1/s1 COc1c(O)cc2OC(C(Cc2c1O)O[C@H]1OC[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C(O)C1O)c1ccc(O)c(O)c1 lipidmaps:LMPK12020149 UATBGOUAROWWQR-RGYOVVGASA-N MNXM25052 5E,8Z,11Z,14Z,16Z-eicosapentaenoic acid C20H29O2 -1 301.4436 InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h4-7,9-10,12-13,15-16H,2-3,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b5-4-,7-6-,10-9-,13-12-,16-15+ CCC\C=C/C=C\C\C=C/C\C=C/C\C=C\CCCC([O-])=O lipidmaps:LMFA01030397 HXWJFEZDFPRLBG-SPDOGPIASA-M MNXM25053 5-Methoxy-2,2-dimethyl-8-phenyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one C21H18O4 0 334.3652 InChI=1S/C21H18O4/c1-21(2)10-9-14-17(25-21)12-18-19(20(14)23-3)15(22)11-16(24-18)13-7-5-4-6-8-13/h4-12H,1-3H3 COc1c2C=CC(C)(C)Oc2cc2oc(cc(=O)c12)-c1ccccc1 lipidmaps:LMPK12110182 QIWUOCVLZSWRLE-UHFFFAOYSA-N MNXM25055 5Z,7E-Dodecadien-1-ol C12H22O 0 182.3025 InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-8,13H,2-4,9-12H2,1H3/b6-5+,8-7- CCCC\C=C\C=C/CCCCO lipidmaps:LMFA05000159 JUDKGQZMLJXRJX-MDAAKZFYSA-N MNXM25056 Malvidin 3-O-[6-O-[4-O-[4-O-(6-O-caffeoyl-beta-D-glucopyranosyl)caffeoyl]-alpha-L-rhamnosyl]-beta-D-glucopyranoside]-5-O-beta-D-glucopyranoside C59H66O32 0 1287.1361 InChI=1S/C59H66O32/c1-22-54(91-41(66)11-7-24-5-9-31(30(64)13-24)85-57-51(76)47(72)44(69)38(89-57)20-81-40(65)10-6-23-4-8-28(62)29(63)12-23)49(74)53(78)56(83-22)82-21-39-45(70)48(73)52(77)59(90-39)87-36-18-27-32(84-55(36)25-14-34(79-2)42(67)35(15-25)80-3)16-26(61)17-33(27)86-58-50(75)46(71)43(68)37(19-60)88-58/h4-18,22,37-39,43-54,56-60,68-78H,19-21H2,1-3H3,(H4-,61,62,63,64,65,67)/b11-7+/t22?,37?,38?,39-,43-,44-,45-,46+,47+,48?,49?,50?,51?,52?,53+,54+,56-,57-,58-,59-/m1/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2OC(C)[C@H](OC(=O)\C=C\c3ccc(O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)C4O)c(O)c3)C(O)[C@@H]2O)[C@@H](O)C(O)C1O lipidmaps:LMPK12010397 ABHQAJURQQRCCE-RNRGYTTCSA-N MNXM25057 3,5,6,7,3',4',5'-Heptamethoxyflavone C22H24O9 0 432.4206 InChI=1S/C22H24O9/c1-24-13-8-11(9-14(25-2)19(13)27-4)18-22(30-7)17(23)16-12(31-18)10-15(26-3)20(28-5)21(16)29-6/h8-10H,1-7H3 COc1cc(cc(OC)c1OC)-c1oc2cc(OC)c(OC)c(OC)c2c(=O)c1OC lipidmaps:LMPK12110625 SHRSLVWLFNSTLK-UHFFFAOYSA-N MNXM25058 methyl 13-butylperoxy-9,11-octadecadienoate C23H42O4 0 382.5772 InChI=1S/C23H42O4/c1-6-7-15-18-21(26-27-23(2,3)4)19-16-13-11-9-8-10-12-14-17-20-22(24)25-5/h11,13,16,19,21H,6-10,12,14-15,17-18,20H2,1-5H3/b13-11+,19-16+ CCCCCC(OOC(C)(C)C)\C=C\C=C\CCCCCCCC(=O)OC lipidmaps:LMFA01040037 GUWYTNFTPALBOJ-AEPWDTSSSA-N MNXM25059 5,7,2',5'-tetramethoxyflavone C19H18O6 0 342.3426 InChI=1S/C19H18O6/c1-21-11-5-6-15(23-3)13(7-11)16-10-14(20)19-17(24-4)8-12(22-2)9-18(19)25-16/h5-10H,1-4H3 COc1ccc(OC)c(c1)-c1cc(=O)c2c(OC)cc(OC)cc2o1 lipidmaps:LMPK12110133 LIOJFJYPMYGQFI-UHFFFAOYSA-N MNXM25060 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C92H159N5O45 -2 2055.2545 InChI=1S/C92H161N5O45/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-61(114)96-50(51(109)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)46-129-86-73(122)72(121)76(58(42-102)132-86)135-87-74(123)82(141-92(90(127)128)37-53(111)64(97-62(115)45-105)81(140-92)68(117)55(113)39-99)78(60(44-104)133-87)137-85-66(95-49(5)108)79(70(119)57(41-101)131-85)138-88-75(124)83(77(59(43-103)134-88)136-84-65(94-48(4)107)71(120)69(118)56(40-100)130-84)142-91(89(125)126)36-52(110)63(93-47(3)106)80(139-91)67(116)54(112)38-98/h32,34,50-60,63-88,98-105,109-113,116-124H,6-31,33,35-46H2,1-5H3,(H,93,106)(H,94,107)(H,95,108)(H,96,114)(H,97,115)(H,125,126)(H,127,128)/p-2/b34-32+/t50-,51+,52?,53?,54+,55+,56?,57?,58?,59?,60?,63+,64+,65?,66?,67+,68+,69-,70-,71+,72+,73?,74?,75?,76+,77-,78-,79+,80?,81?,82+,83+,84-,85-,86+,87-,88-,91-,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BX02 KWXXJWDGMABQBY-CNAUYBNPSA-L MNXM25061 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C92H160N4O39 -2 1946.2593 InChI=1S/C92H162N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(110)96-56(57(105)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-124-86-76(117)75(116)79(64(50-101)128-86)130-87-77(118)83(72(113)62(48-99)126-87)132-85-69(95-55(5)104)80(74(115)65(129-85)52-125-91(89(120)121)44-58(106)67(93-53(3)102)81(133-91)70(111)60(108)46-97)131-88-78(119)84(73(114)63(49-100)127-88)135-92(90(122)123)45-59(107)68(94-54(4)103)82(134-92)71(112)61(109)47-98/h20-21,40,42,56-65,67-88,97-101,105-109,111-119H,6-19,22-39,41,43-52H2,1-5H3,(H,93,102)(H,94,103)(H,95,104)(H,96,110)(H,120,121)(H,122,123)/p-2/b21-20-,42-40+/t56-,57+,58?,59?,60+,61+,62?,63?,64?,65?,67+,68+,69?,70+,71+,72-,73-,74+,75+,76?,77?,78?,79+,80+,81?,82?,83-,84-,85-,86+,87-,88-,91+,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DU08 DKIVPTKUZIQQMC-XATNLFTPSA-L MNXM25062 4R,8R-Dimethyldecanal C12H24O 0 184.3184 InChI=1S/C12H24O/c1-4-11(2)7-5-8-12(3)9-6-10-13/h10-12H,4-9H2,1-3H3/t11-,12-/m1/s1 [H]C(=O)CC[C@H](C)CCC[C@H](C)CC lipidmaps:LMFA06000141 XAUQKOJHYTYNRM-VXGBXAGGSA-N MNXM25063 Peonidin 3-sophoroside C28H32O16 0 624.5441 InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)32)25-17(7-12-14(33)5-11(31)6-15(12)40-25)41-28-26(23(37)21(35)19(9-30)43-28)44-27-24(38)22(36)20(34)18(8-29)42-27/h2-7,18-24,26-30,34-38H,8-9H2,1H3,(H2-,31,32,33)/t18?,19?,20-,21-,22?,23?,24-,26?,27+,28-/m1/s1 COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1OC(CO)[C@@H](O)C(O)C1O[C@@H]1OC(CO)[C@@H](O)C(O)[C@H]1O lipidmaps:LMPK12010235 GLKWRYCXULXFHP-PRSYSVPESA-N MNXM25064 3,7,12-Trioxo-5beta-chol-1-en-24-oic Acid C24H31O5 -1 399.5005 InChI=1S/C24H32O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-9,13-14,16-18,22H,4-7,10-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])CC(=O)C=C[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010362 NSZARVPLZQBVHT-KLRNGDHRSA-M MNXM25065 2E,8Z,11Z,14Z-Eicosatetraenoic acid C20H31O2 -1 303.4595 InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,19-18+ CCCCC\C=C/C\C=C/C\C=C/CCCC\C=C\C([O-])=O lipidmaps:LMFA01030816 RGPJKRHJQKFQAT-MKRVYSMQSA-M MNXM25066 2-heptyl-nonanoic acid C16H31O2 -1 255.4167 InChI=1S/C16H32O2/c1-3-5-7-9-11-13-15(16(17)18)14-12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)/p-1 CCCCCCCC(CCCCCCC)C([O-])=O lipidmaps:LMFA01020168 QMTHILFALDMACK-UHFFFAOYSA-M MNXM25067 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C106H188N4O53 0 2366.6219 InChI=1S/C106H188N4O53/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-66(124)110-54(55(123)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)49-144-100-84(139)81(136)92(64(48-119)154-100)159-105-85(140)93(72(127)58(42-113)150-105)160-98-68(108-52(4)121)78(133)91(63(47-118)152-98)158-106-88(143)96(161-99-69(109-53(5)122)77(132)90(62(46-117)153-99)157-104-87(142)95(74(129)60(44-115)149-104)163-102-83(138)80(135)71(126)57(41-112)147-102)75(130)65(155-106)50-145-97-67(107-51(3)120)76(131)89(61(45-116)151-97)156-103-86(141)94(73(128)59(43-114)148-103)162-101-82(137)79(134)70(125)56(40-111)146-101/h36,38,54-65,67-106,111-119,123,125-143H,6-35,37,39-50H2,1-5H3,(H,107,120)(H,108,121)(H,109,122)(H,110,124)/b38-36+/t54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,80-,81+,82?,83?,84?,85?,86?,87?,88?,89+,90+,91+,92+,93-,94-,95-,96-,97+,98-,99-,100+,101-,102+,103-,104-,105-,106-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CO04 NWYCLMNQEYQKDI-ATNLFXHMSA-N MNXM25068 7,2'-Dihydroxy-5-methoxyflavone C16H11O5 -1 283.2561 InChI=1S/C16H12O5/c1-20-14-6-9(17)7-15-16(14)12(19)8-13(21-15)10-4-2-3-5-11(10)18/h2-8,17-18H,1H3/p-1 COc1cc([O-])cc2oc(cc(=O)c12)-c1ccccc1O lipidmaps:LMPK12110128 UIVFQXAYYFLAGO-UHFFFAOYSA-M MNXM25069 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C110H195N5O52 0 2419.7276 InChI=1S/C110H195N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(129)115-59(60(128)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-148-105-90(145)87(142)96(68(51-123)158-105)162-108-91(146)97(78(133)63(46-118)153-108)164-103-73(113-57(6)126)83(138)94(66(49-121)156-103)161-109-92(147)98(80(135)69(159-109)53-149-101-72(112-56(5)125)82(137)93(65(48-120)155-101)160-107-89(144)86(141)77(132)62(45-117)152-107)165-104-74(114-58(7)127)84(139)95(67(50-122)157-104)163-110-100(167-106-88(143)85(140)75(130)54(3)150-106)99(79(134)64(47-119)154-110)166-102-71(111-55(4)124)81(136)76(131)61(44-116)151-102/h40,42,54,59-69,71-110,116-123,128,130-147H,8-39,41,43-53H2,1-7H3,(H,111,124)(H,112,125)(H,113,126)(H,114,127)(H,115,129)/b42-40+/t54?,59-,60+,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75+,76-,77-,78-,79-,80-,81+,82+,83+,84+,85?,86-,87+,88-,89?,90?,91?,92?,93+,94+,95+,96+,97-,98-,99-,100?,101+,102-,103-,104-,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EE05 JXDVRQXRQAQJFJ-OEEDEFFXSA-N MNXM25070 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C100H178N4O47 0 2188.4819 InChI=1S/C100H178N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(116)104-54(55(115)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-134-95-82(131)79(128)88(62(47-111)143-95)147-98-83(132)89(71(120)58(43-107)138-98)149-93-66(102-52(5)113)74(123)86(60(45-109)141-93)146-99-84(133)90(72(121)63(144-99)49-135-92-65(101-51(4)112)73(122)85(59(44-108)140-92)145-97-81(130)77(126)69(118)56(41-105)137-97)150-94-67(103-53(6)114)75(124)87(61(46-110)142-94)148-100-91(78(127)70(119)57(42-106)139-100)151-96-80(129)76(125)68(117)50(3)136-96/h37,39,50,54-63,65-100,105-111,115,117-133H,7-36,38,40-49H2,1-6H3,(H,101,112)(H,102,113)(H,103,114)(H,104,116)/b39-37+/t50?,54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68+,69-,70-,71-,72-,73+,74+,75+,76?,77-,78-,79+,80-,81?,82?,83?,84?,85+,86+,87+,88+,89-,90-,91?,92+,93-,94-,95+,96+,97-,98-,99-,100-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CP04 YAWHRZWOYFTBHP-BVBVUAPCSA-N MNXM25071 14E-tricosenoic acid C23H43O2 -1 351.5869 InChI=1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h9-10H,2-8,11-22H2,1H3,(H,24,25)/p-1/b10-9+ CCCCCCCC\C=C\CCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030412 BRCMIDDAOIVEAZ-MDZDMXLPSA-M MNXM25072 NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta1-6(GalNAcbeta1-3Galalpha1-3)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601GX00 MNXM25073 Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C68H124N2O23 0 1337.7118 InChI=1S/C68H124N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-60(84)58(82)62(50(42-73)89-66)91-68-61(85)64(93-67-59(83)57(81)55(79)49(41-72)88-67)63(51(43-74)90-68)92-65-53(69-45(3)75)56(80)54(78)48(40-71)87-65/h18-19,36,38,46-51,53-68,71-74,76,78-85H,4-17,20-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b19-18-,38-36+/t46-,47+,48?,49?,50?,51?,53?,54-,55-,56+,57-,58+,59?,60?,61?,62+,63-,64+,65-,66+,67+,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DO07 TYPOLGKYDZIBIN-GODGIFBNSA-N MNXM25074 5,7,2',5'-Tetrahydroxyflavanone C15H12O6 0 288.2522 InChI=1S/C15H12O6/c16-7-1-2-10(18)9(3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-5,13,16-19H,6H2 Oc1ccc(O)c(c1)C1CC(=O)c2c(O)cc(O)cc2O1 lipidmaps:LMPK12140123 XVXXIRQXOYAJAF-UHFFFAOYSA-N MNXM25075 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C81H144N3O31 -1 1656.0121 InChI=1S/C81H145N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(94)84-52(53(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-106-77-70(102)68(100)73(58(47-88)110-77)113-79-71(103)75(65(97)56(45-86)108-79)114-76-62(83-51(4)90)66(98)72(57(46-87)109-76)112-78-69(101)67(99)64(96)59(111-78)49-107-81(80(104)105)43-54(92)61(82-50(3)89)74(115-81)63(95)55(93)44-85/h19-20,39,41,52-59,61-79,85-88,91-93,95-103H,5-18,21-38,40,42-49H2,1-4H3,(H,82,89)(H,83,90)(H,84,94)(H,104,105)/p-1/b20-19-,41-39+/t52-,53+,54?,55+,56?,57?,58?,59?,61+,62?,63+,64-,65-,66+,67-,68+,69?,70?,71?,72+,73+,74?,75-,76-,77+,78-,79-,81+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601ED08 ASNBTYQXSJHIRN-OCYGMHLRSA-M MNXM25076 Fucalpha1-3GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C66H120N2O27 0 1373.6562 InChI=1S/C66H120N2O27/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(74)40(68-46(75)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-86-63-55(83)53(81)58(45(36-72)91-63)92-65-57(85)61(51(79)44(35-71)89-65)95-66-56(84)60(50(78)43(34-70)90-66)94-62-47(67-39(4)73)59(49(77)42(33-69)88-62)93-64-54(82)52(80)48(76)38(3)87-64/h29,31,38,40-45,47-66,69-72,74,76-85H,5-28,30,32-37H2,1-4H3,(H,67,73)(H,68,75)/b31-29+/t38?,40-,41+,42?,43?,44?,45?,47?,48+,49+,50-,51-,52?,53+,54-,55?,56?,57?,58+,59+,60-,61-,62-,63+,64+,65-,66+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DE01 HSJOKJUPVOUCHS-NJXFWKSYSA-N MNXM25077 (2R)-5,7,3',4'-Tetrahydroxyflavanone 6-C-glucoside C21H22O11 0 450.3928 InChI=1S/C21H22O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-3,5,12,14,17,19-24,26-30H,4,6H2/t12-,14?,17-,19+,20?,21+/m1/s1 OCC1O[C@H](C(O)[C@@H](O)[C@@H]1O)c1c(O)cc2O[C@H](CC(=O)c2c1O)c1ccc(O)c(O)c1 lipidmaps:LMPK12140370 FNJRUYGFVNGXTL-LSGSXLTFSA-N MNXM25078 5,8-tetradecadienal C14H24O 0 208.3398 InChI=1S/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h6-7,9-10,14H,2-5,8,11-13H2,1H3/b7-6+,10-9+ [H]C(=O)CCCC([H])=CCC=C([H])CCCCC chebi:73721 NGKCMQUFXPQZQW-AVQMFFATSA-N MNXM25079 6-Hydroxycyanidin 3-glucoside C21H20O12 0 464.3763 InChI=1S/C21H20O12/c22-6-14-17(28)18(29)19(30)21(33-14)32-13-4-8-12(5-11(25)16(27)15(8)26)31-20(13)7-1-2-9(23)10(24)3-7/h1-5,14,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/t14?,17-,18?,19?,21-/m1/s1 OCC1O[C@@H](Oc2cc3c(O)c([O-])c(O)cc3[o+]c2-c2ccc(O)c(O)c2)C(O)C(O)[C@@H]1O lipidmaps:LMPK12010425 WCDLLXMXLHQESZ-XYLOOGEKSA-N MNXM25080 Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601BB00 MNXM25081 methyl 9-hydroperoxy-10,12-epidioxy-13,15-octadecadienoate C19H32O6 0 356.4538 InChI=1S/C19H32O6/c1-3-4-5-9-12-16-15-18(25-24-16)17(23-21)13-10-7-6-8-11-14-19(20)22-2/h4-5,9,12,16-18,21H,3,6-8,10-11,13-15H2,1-2H3/b5-4+,12-9+ CC\C=C\C=C\C1CC(OO1)C(CCCCCCCC(=O)OC)OO lipidmaps:LMFA01040040 RLEJYTIPIQLNLV-OWZSENBOSA-N MNXM25082 Galalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C90H161N3O38 0 1893.2386 InChI=1S/C90H161N3O38/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(104)93-53(54(103)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-118-86-74(114)72(112)80(61(49-100)125-86)128-90-76(116)82(67(107)57(45-96)122-90)130-85-63(91-51(3)101)69(109)78(59(47-98)123-85)126-88-75(115)81(66(106)56(44-95)120-88)129-84-64(92-52(4)102)70(110)79(60(48-99)124-84)127-89-77(117)83(68(108)58(46-97)121-89)131-87-73(113)71(111)65(105)55(43-94)119-87/h19-20,39,41,53-61,63-90,94-100,103,105-117H,5-18,21-38,40,42-50H2,1-4H3,(H,91,101)(H,92,102)(H,93,104)/b20-19-,41-39+/t53-,54+,55?,56?,57?,58?,59?,60?,61?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72+,73?,74?,75?,76?,77?,78+,79+,80+,81-,82-,83-,84-,85-,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BL08 FMDAHMLMCWEDFX-NRFMEGDESA-N MNXM25083 GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C60H110N2O23 0 1227.515 InChI=1S/C60H110N2O23/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(68)38(62-44(69)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-78-58-51(75)50(74)54(43(35-66)82-58)83-59-53(77)56(48(72)42(34-65)80-59)85-60-52(76)55(47(71)41(33-64)81-60)84-57-45(61-37(3)67)49(73)46(70)40(32-63)79-57/h28,30,38-43,45-60,63-66,68,70-77H,4-27,29,31-36H2,1-3H3,(H,61,67)(H,62,69)/b30-28+/t38-,39+,40?,41?,42?,43?,45?,46-,47-,48-,49+,50+,51?,52?,53?,54+,55-,56-,57-,58+,59-,60+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DA01 DJPFSNIGMPPGIW-QYRLRRLRSA-N MNXM25084 10S,11S-epoxy-9S-hydroxy-12Z-octadecenoic acid C18H31O4 -1 311.4369 InChI=1S/C18H32O4/c1-2-3-4-6-10-13-16-18(22-16)15(19)12-9-7-5-8-11-14-17(20)21/h10,13,15-16,18-19H,2-9,11-12,14H2,1H3,(H,20,21)/p-1/b13-10-/t15-,16-,18-/m0/s1 CCCCC\C=C/[C@@H]1O[C@H]1[C@@H](O)CCCCCCCC([O-])=O lipidmaps:LMFA02000010 NFFSPFJIYOTZQX-ZSNSXZSMSA-M MNXM25085 3,12-Dioxo-5beta-chol-8(14)-en-24-oic Acid C24H33O4 -1 385.517 InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,18,20H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,18-,20+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CCC2=C3CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010382 ORVKCJUXPZHSHU-MPIMAAFCSA-M MNXM25086 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C110H194N4O51 0 2388.7136 InChI=1S/C110H194N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(127)114-60(61(126)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-146-104-88(142)84(138)93(67(51-120)156-104)158-109-90(144)100(79(133)64(48-117)151-109)165-103-73(113-59(7)125)97(162-106-86(140)82(136)75(129)56(4)148-106)95(69(53-122)155-103)160-110-91(145)98(77(131)65(49-118)152-110)163-101-71(111-57(5)123)80(134)92(66(50-119)153-101)157-108-89(143)99(78(132)63(47-116)150-108)164-102-72(112-58(6)124)96(161-105-85(139)81(135)74(128)55(3)147-105)94(68(52-121)154-102)159-107-87(141)83(137)76(130)62(46-115)149-107/h22-23,42,44,55-56,60-69,71-110,115-122,126,128-145H,8-21,24-41,43,45-54H2,1-7H3,(H,111,123)(H,112,124)(H,113,125)(H,114,127)/b23-22-,44-42+/t55?,56?,60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74+,75+,76-,77-,78-,79-,80+,81?,82?,83-,84+,85-,86-,87?,88?,89?,90?,91?,92+,93+,94+,95+,96+,97+,98-,99-,100-,101-,102-,103-,104+,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CH08 XTGGNAIJFGEZHL-BBSYTONISA-N MNXM25087 3',4'-Dihydroxy-5,7-dimethoxy-4-phenylcoumarin C17H14O6 0 314.2895 InChI=1S/C17H14O6/c1-21-10-6-14(22-2)17-11(8-16(20)23-15(17)7-10)9-3-4-12(18)13(19)5-9/h3-8,18-19H,1-2H3 COc1cc(OC)c2c(cc(=O)oc2c1)-c1ccc(O)c(O)c1 lipidmaps:LMPK12100049 WRWXEWJZGBTCEB-UHFFFAOYSA-N MNXM25088 3-methyl-pentadecanoic acid C16H31O2 -1 255.4167 InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)/p-1 CCCCCCCCCCCCC(C)CC([O-])=O lipidmaps:LMFA01020164 RCLBZEBFPBWRIH-UHFFFAOYSA-M MNXM25089 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C102H180N4O51 0 2278.5168 InChI=1S/C102H180N4O51/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-62(119)106-52(53(118)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)46-138-96-80(134)76(130)85(59(43-112)148-96)150-101-81(135)90(69(123)55(39-108)143-101)155-93-63(103-49(5)115)72(126)84(58(42-111)145-93)149-100-82(136)91(70(124)56(40-109)142-100)156-95-65(105-51(7)117)89(154-98-78(132)74(128)67(121)48(4)140-98)87(61(45-114)147-95)152-102-83(137)92(71(125)57(41-110)144-102)157-94-64(104-50(6)116)88(153-97-77(131)73(127)66(120)47(3)139-97)86(60(44-113)146-94)151-99-79(133)75(129)68(122)54(38-107)141-99/h34,36,47-48,52-61,63-102,107-114,118,120-137H,8-33,35,37-46H2,1-7H3,(H,103,115)(H,104,116)(H,105,117)(H,106,119)/b36-34+/t47?,48?,52-,53+,54?,55?,56?,57?,58?,59?,60?,61?,63?,64?,65?,66+,67+,68-,69-,70-,71-,72+,73?,74?,75-,76+,77-,78-,79?,80?,81?,82?,83?,84+,85+,86+,87+,88+,89+,90-,91-,92-,93-,94-,95-,96+,97+,98+,99-,100-,101-,102-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BC02 UVGIFPBIHGPTNQ-KZTDOHLXSA-N MNXM25090 cholest-5-en-3beta,7alpha,12alpha-triol C27H46O3 0 418.6523 InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h14,16-17,19-25,28-30H,6-13,15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030165 PMXUHALEAGDHAV-PLQODDGESA-N MNXM25091 KDNalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601GF00 MNXM25092 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C105H182N5O55 -1 2394.5696 InChI=1S/C105H183N5O55/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(123)52(110-64(126)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-146-98-82(140)80(138)89(62(44-118)155-98)159-100-83(141)91(72(130)57(39-113)149-100)161-96-67(108-50(6)121)76(134)86(60(42-116)153-96)157-101-84(142)92(74(132)63(156-101)46-147-95-66(107-49(5)120)75(133)88(59(41-115)152-95)160-103-94(79(137)71(129)56(38-112)151-103)163-99-81(139)78(136)69(127)47(3)148-99)162-97-68(109-51(7)122)77(135)87(61(43-117)154-97)158-102-85(143)93(73(131)58(40-114)150-102)165-105(104(144)145)36-54(124)65(106-48(4)119)90(164-105)70(128)55(125)37-111/h32,34,47,52-63,65-103,111-118,123-125,127-143H,8-31,33,35-46H2,1-7H3,(H,106,119)(H,107,120)(H,108,121)(H,109,122)(H,110,126)(H,144,145)/p-1/b34-32+/t47?,52-,53+,54?,55+,56?,57?,58?,59?,60?,61?,62?,63?,65+,66?,67?,68?,69+,70+,71-,72-,73-,74-,75+,76+,77+,78?,79-,80+,81-,82?,83?,84?,85?,86+,87+,88+,89+,90?,91-,92-,93-,94?,95+,96-,97-,98+,99+,100-,101-,102-,103-,105-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FY01 HXGFSJLINUJBKB-NOXNNXMNSA-M MNXM25094 GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C74H135N3O28 0 1514.867 InChI=1S/C74H135N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(86)77-47(48(85)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-96-72-63(93)61(91)67(52(42-81)100-72)103-73-64(94)62(92)66(53(43-82)101-73)102-71-56(76-46(4)84)68(58(88)50(40-79)98-71)104-74-65(95)69(59(89)51(41-80)99-74)105-70-55(75-45(3)83)60(90)57(87)49(39-78)97-70/h35,37,47-53,55-74,78-82,85,87-95H,5-34,36,38-44H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b37-35+/t47-,48+,49?,50?,51?,52?,53?,55?,56?,57+,58-,59-,60+,61+,62+,63?,64?,65?,66-,67+,68+,69-,70-,71-,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AE04 TYVUHZBZRRTVCR-PKHSOBHWSA-N MNXM25095 4-methyl-hexadecanedioic acid C17H30O4 -2 298.4188 InChI=1S/C17H32O4/c1-15(13-14-17(20)21)11-9-7-5-3-2-4-6-8-10-12-16(18)19/h15H,2-14H2,1H3,(H,18,19)(H,20,21)/p-2 CC(CCCCCCCCCCCC([O-])=O)CCC([O-])=O lipidmaps:LMFA01170025 KSYZCGLLQVZXFS-UHFFFAOYSA-L MNXM25096 4-methyl-octadecanoic acid C19H37O2 -1 297.4964 InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)16-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1 CCCCCCCCCCCCCCC(C)CCC([O-])=O lipidmaps:LMFA01020215 RFKPYBOOPHCXSY-UHFFFAOYSA-M MNXM25097 8-[5]-ladderane-1-octanol C20H32O 0 288.4675 InChI=1S/C20H32O/c21-10-6-4-2-1-3-5-7-12-11-15-16(12)20-18-14-9-8-13(14)17(18)19(15)20/h12-21H,1-11H2 OCCCCCCCCC1CC2C1C1C3C4CCC4C3C21 lipidmaps:LMFA05000064 OMPYRTSKXURLIN-UHFFFAOYSA-N MNXM25098 Galalpha1-3Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C78H142N2O33 0 1635.9557 InChI=1S/C78H142N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-54(89)80-46(47(88)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)44-102-74-64(98)62(96)68(53(43-86)108-74)109-76-66(100)72(60(94)51(41-84)105-76)113-78-65(99)70(58(92)50(40-83)107-78)111-73-55(79-45(3)87)69(57(91)49(39-82)103-73)110-77-67(101)71(59(93)52(42-85)106-77)112-75-63(97)61(95)56(90)48(38-81)104-75/h34,36,46-53,55-78,81-86,88,90-101H,4-33,35,37-44H2,1-3H3,(H,79,87)(H,80,89)/b36-34+/t46-,47+,48?,49?,50?,51?,52?,53?,55?,56-,57-,58-,59-,60-,61-,62+,63?,64?,65?,66?,67?,68+,69+,70-,71-,72-,73-,74+,75+,76-,77-,78+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DJ04 MVGLLMPDCGFNMY-ABEDYANRSA-N MNXM25099 5,4,-Dihydroxy-4'',4''-Dimethyl-5''-[2'',3'':7,6]methyldihydrofuranoflavanone C20H20O5 0 340.3698 InChI=1S/C20H20O5/c1-10-20(2,3)18-16(24-10)9-15-17(19(18)23)13(22)8-14(25-15)11-4-6-12(21)7-5-11/h4-7,9-10,14,21,23H,8H2,1-3H3/t10?,14-/m0/s1 CC1Oc2cc3O[C@@H](CC(=O)c3c(O)c2C1(C)C)c1ccc(O)cc1 lipidmaps:LMPK12140267 MNHSEANWZYLOHY-SBNLOKMTSA-N MNXM25100 14-methylhexadecan-1-ol C17H36O 0 256.4671 InChI=1S/C17H36O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h17-18H,3-16H2,1-2H3 CCC(C)CCCCCCCCCCCCCO chebi:84920 WQBUQCSTGAHNSM-UHFFFAOYSA-N MNXM25101 Fucalpha1-2Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C82H150N2O32 0 1676.0626 InChI=1S/C82H150N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(92)84-51(52(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-105-78-69(102)66(99)72(56(46-88)110-78)112-80-70(103)67(100)73(57(47-89)111-80)113-81-71(104)75(63(96)55(45-87)108-81)115-77-59(83-50(4)90)74(62(95)54(44-86)107-77)114-82-76(65(98)61(94)53(43-85)109-82)116-79-68(101)64(97)60(93)49(3)106-79/h39,41,49,51-57,59-82,85-89,91,93-104H,5-38,40,42-48H2,1-4H3,(H,83,90)(H,84,92)/b41-39+/t49?,51-,52+,53?,54?,55?,56?,57?,59?,60+,61-,62-,63-,64?,65-,66+,67+,68-,69?,70?,71?,72+,73-,74+,75-,76?,77-,78+,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AI06 QBWMDANPFIAQAB-CKCUQOSJSA-N MNXM25102 11-acetoxy-3beta,6alpha-dihydroxy-9,11-seco-5alpha-cholest-7-en-9-one. C29H48O5 0 476.6884 InChI=1S/C29H48O5/c1-18(2)8-7-9-19(3)23-10-11-24(28(23,5)14-15-34-20(4)30)22-17-26(32)25-16-21(31)12-13-29(25,6)27(22)33/h17-19,21,23-26,31-32H,7-16H2,1-6H3/t19-,21+,23-,24+,25-,26+,28-,29+/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]([H])(C2=C[C@H](O)[C@@]3([H])C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCOC(C)=O lipidmaps:LMST01010336 QGNCOSRZVDSGPP-PLBDKLRVSA-N MNXM25103 NeuAcalpha2-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C81H146N3O31 -1 1658.028 InChI=1S/C81H147N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-68(101)66(99)71(58(47-88)109-77)111-78-69(102)67(100)72(59(48-89)110-78)112-79-70(103)75(65(98)57(46-87)108-79)113-76-62(83-51(4)91)74(64(97)56(45-86)107-76)115-81(80(104)105)43-54(93)61(82-50(3)90)73(114-81)63(96)55(94)44-85/h39,41,52-59,61-79,85-89,92-94,96-103H,5-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(H,104,105)/p-1/b41-39+/t52-,53+,54?,55+,56?,57?,58?,59?,61+,62?,63+,64-,65-,66+,67+,68?,69?,70?,71+,72-,73?,74+,75-,76-,77+,78-,79-,81-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AH06 GBYFTSGWNREMHN-FUXBSMIFSA-M MNXM25105 5Z-undecenoic acid C11H19O2 -1 183.2679 InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h6-7H,2-5,8-10H2,1H3,(H,12,13)/p-1/b7-6- CCCCC\C=C/CCCC([O-])=O lipidmaps:LMFA01030786 JFQMKACNTNIVEM-SREVYHEPSA-M MNXM25106 14alpha-methyl-poriferast-9(11)-en-3beta-ol C30H52O 0 428.7333 InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)25-14-17-30(7)27-12-11-23-19-24(31)13-16-28(23,5)26(27)15-18-29(25,30)6/h15,20-25,27,31H,8-14,16-19H2,1-7H3/t21-,22+,23+,24+,25-,27-,28+,29-,30+/m1/s1 [H][C@@](C)(CC[C@H](CC)C(C)C)[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C lipidmaps:LMST01040139 NPGVSXYVQBUVAB-UHHQNMPMSA-N MNXM25107 6-undecynoic acid C11H17O2 -1 181.252 InChI=1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-4,7-10H2,1H3,(H,12,13)/p-1 CCCCC#CCCCCC([O-])=O lipidmaps:LMFA01030614 SZFIUICARVYPTH-UHFFFAOYSA-M MNXM25108 Pelargonidin 3-(6''-p-coumarylsambubioside)-5-(6'''-malonylglucoside) C44H45O24 -1 957.8142 InChI=1S/C44H46O24/c45-20-6-1-18(2-7-20)3-10-31(51)60-16-29-35(55)37(57)41(68-42-38(58)33(53)24(48)15-62-42)44(67-29)65-27-13-23-25(63-40(27)19-4-8-21(46)9-5-19)11-22(47)12-26(23)64-43-39(59)36(56)34(54)28(66-43)17-61-32(52)14-30(49)50/h1-13,24,28-29,33-39,41-44,48,53-59H,14-17H2,(H3-,45,46,47,49,50,51)/p-1/t24-,28?,29?,33?,34-,35-,36+,37?,38-,39?,41?,42+,43-,44-/m1/s1 O[C@@H]1CO[C@@H](OC2C(O)[C@H](O)C(COC(=O)\C=C\c3ccc(O)cc3)O[C@H]2Oc2cc3c(O[C@@H]4OC(COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)C4O)cc([O-])cc3[o+]c2-c2ccc(O)cc2)[C@H](O)C1O lipidmaps:LMPK12010055 XAXWFBFMOAEBBT-JBMDAFEISA-M MNXM25109 GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C66H122N2O23 0 1311.6745 InChI=1S/C66H122N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(75)68-44(45(74)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-84-64-57(81)56(80)60(49(41-72)88-64)89-65-59(83)62(54(78)48(40-71)86-65)91-66-58(82)61(53(77)47(39-70)87-66)90-63-51(67-43(3)73)55(79)52(76)46(38-69)85-63/h34,36,44-49,51-66,69-72,74,76-83H,4-33,35,37-42H2,1-3H3,(H,67,73)(H,68,75)/b36-34+/t44-,45+,46?,47?,48?,49?,51?,52-,53-,54-,55+,56+,57?,58?,59?,60+,61-,62-,63-,64+,65-,66+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DA04 YMWWTPOOOSVSNE-SNRWMCKRSA-N MNXM25110 Cyanidin 3-gentiobioside C27H30O16 0 610.5175 InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-8-18-20(34)22(36)24(38)27(43-18)41-16-6-11-13(31)4-10(29)5-15(11)40-25(16)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-28,33-38H,7-8H2,(H3-,29,30,31,32)/t17?,18?,19-,20+,21?,22?,23?,24?,26-,27-/m1/s1 OCC1O[C@@H](OCC2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)C(O)C(O)[C@H]2O)C(O)C(O)[C@@H]1O lipidmaps:LMPK12010117 SOSQBIZNYUDNPG-DRJYJPDGSA-N MNXM25111 GalNAcbeta1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C84H151N3O32 0 1715.0986 InChI=1S/C84H151N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(96)87-53(54(95)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-108-81-72(106)70(104)75(59(48-92)114-81)115-83-73(107)76(65(99)56(45-89)111-83)117-80-62(86-52(5)94)68(102)74(58(47-91)113-80)116-84-78(119-82-71(105)69(103)63(97)50(3)109-82)77(66(100)57(46-90)112-84)118-79-61(85-51(4)93)67(101)64(98)55(44-88)110-79/h20-21,40,42,50,53-59,61-84,88-92,95,97-107H,6-19,22-39,41,43-49H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b21-20-,42-40+/t50?,53-,54+,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67+,68+,69?,70+,71-,72?,73?,74+,75+,76-,77-,78?,79-,80-,81+,82+,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AF08 XXYSWGTVFLMBFM-FXYOESJKSA-N MNXM25112 Pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside) C56H57O29 -1 1194.0349 InChI=1S/C56H58O29/c1-73-34-14-24(4-11-30(34)59)5-12-41(63)76-22-39-47(69)49(71)53(85-55-52(44(66)31(60)21-78-55)84-42(64)13-6-25-15-35(74-2)45(67)36(16-25)75-3)56(83-39)81-37-19-29-32(79-51(37)26-7-9-27(57)10-8-26)17-28(58)18-33(29)80-54-50(72)48(70)46(68)38(82-54)23-77-43(65)20-40(61)62/h4-19,31,38-39,44,46-50,52-56,60,66,68-72H,20-23H2,1-3H3,(H4-,57,58,59,61,62,63,64,67)/p-1/t31-,38?,39?,44+,46-,47-,48+,49?,50?,52?,53-,54-,55+,56-/m1/s1 COc1cc(\C=C\C(=O)OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)C5O)cc([O-])cc4[o+]c3-c3ccc(O)cc3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)C3OC(=O)\C=C\c3cc(OC)c(O)c(OC)c3)C(O)[C@@H]2O)ccc1O lipidmaps:LMPK12010061 WSKHOVJTNDIIIP-INVIPGGLSA-M MNXM25113 (2S)-5,7,3',4'-Tetrahydroxyflavanone 6-C-glucoside C21H22O11 0 450.3928 InChI=1S/C21H22O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-3,5,12,14,17,19-24,26-30H,4,6H2/t12-,14?,17+,19-,20?,21-/m0/s1 OCC1O[C@H](C(O)[C@@H](O)[C@@H]1O)c1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)c(O)c1 lipidmaps:LMPK12140371 FNJRUYGFVNGXTL-WBMBKONRSA-N MNXM25115 GalNAcbeta1-3Galalpha1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C78H143N3O28 0 1570.9733 InChI=1S/C78H143N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(89)81-51(52(88)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-100-76-68(97)67(96)71(56(46-85)105-76)107-78-70(99)73(64(93)57(106-78)48-101-74-59(79-49(3)86)65(94)61(90)53(43-82)102-74)109-77-69(98)72(63(92)55(45-84)104-77)108-75-60(80-50(4)87)66(95)62(91)54(44-83)103-75/h39,41,51-57,59-78,82-85,88,90-99H,5-38,40,42-48H2,1-4H3,(H,79,86)(H,80,87)(H,81,89)/b41-39+/t51-,52+,53?,54?,55?,56?,57?,59?,60?,61+,62-,63-,64-,65+,66+,67+,68?,69?,70?,71+,72-,73-,74+,75-,76+,77+,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AO06 DFTQCYUSPBUELU-KINARZACSA-N MNXM25116 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C109H189N6O51 -1 2399.6771 InChI=1S/C109H190N6O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(132)115-60(61(129)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-149-104-88(143)87(142)93(69(51-122)156-104)160-106-90(145)98(164-105-89(144)97(82(137)67(49-120)154-105)163-103-77(114-59(7)128)95(81(136)66(48-119)153-103)162-102-75(112-57(5)126)85(140)80(135)65(47-118)152-102)83(138)71(158-106)54-150-100-76(113-58(6)127)86(141)92(68(50-121)155-100)159-107-91(146)99(94(70(52-123)157-107)161-101-74(111-56(4)125)84(139)79(134)64(46-117)151-101)166-109(108(147)148)44-62(130)73(110-55(3)124)96(165-109)78(133)63(131)45-116/h22-23,40,42,60-71,73-107,116-123,129-131,133-146H,8-21,24-39,41,43-54H2,1-7H3,(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,132)(H,147,148)/p-1/b23-22-,42-40+/t60-,61+,62?,63+,64?,65?,66?,67?,68?,69?,70?,71?,73+,74?,75?,76?,77?,78+,79-,80-,81-,82-,83-,84+,85+,86+,87+,88?,89?,90?,91?,92+,93+,94-,95+,96?,97-,98-,99+,100+,101-,102+,103-,104+,105+,106-,107-,109-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GO07 HGJOUKLBAAIAMI-LVAQVNIASA-M MNXM25117 14E-Octadecenal C18H34O 0 266.462 InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h4-5,18H,2-3,6-17H2,1H3/b5-4+ [H]C(=O)CCCCCCCCCCCC\C=C\CCC lipidmaps:LMFA06000231 UCOKZPLTBAPPTF-SNAWJCMRSA-N MNXM25118 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601FY00 MNXM25119 5,2',3'-Trihydroxy-6,7-methylenedioxyflavanone C16H12O7 0 316.2623 InChI=1S/C16H12O7/c17-8-3-1-2-7(14(8)19)10-4-9(18)13-11(23-10)5-12-16(15(13)20)22-6-21-12/h1-3,5,10,17,19-20H,4,6H2 Oc1cccc(C2CC(=O)c3c(O)c4OCOc4cc3O2)c1O lipidmaps:LMPK12140603 KGKAAUBCGDPTDT-UHFFFAOYSA-N MNXM25120 3,5-dimethyl-tetradecanoic acid C16H31O2 -1 255.4167 InChI=1S/C16H32O2/c1-4-5-6-7-8-9-10-11-14(2)12-15(3)13-16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)/p-1 CCCCCCCCCC(C)CC(C)CC([O-])=O lipidmaps:LMFA01020171 SKJWMMVZGNPZES-UHFFFAOYSA-M MNXM25121 3alpha-Hydroxy-12-oxo-5alpha-cholan-24-oic Acid C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18-,19+,20+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010385 CVNYHSDFZXHMMJ-ADAHTZDYSA-M MNXM25122 GalNAcbeta1-3(Fucalpha2-3Galbeta1-3GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C80H143N3O37 0 1738.9893 InChI=1S/C80H143N3O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(92)44(83-52(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-107-77-63(102)61(100)67(49(37-87)112-77)116-78-64(103)62(101)68(50(38-88)113-78)117-80-66(105)72(120-75-53(81-42(4)90)59(98)56(95)46(34-84)109-75)69(51(39-89)114-80)118-76-54(82-43(5)91)70(57(96)47(35-85)110-76)119-79-65(104)71(58(97)48(36-86)111-79)115-73-60(99)55(94)41(3)108-74(73)106/h30,32,41,44-51,53-80,84-89,92,94-106H,6-29,31,33-40H2,1-5H3,(H,81,90)(H,82,91)(H,83,93)/b32-30+/t41?,44-,45+,46?,47?,48?,49?,50?,51?,53?,54?,55+,56-,57-,58-,59+,60?,61+,62+,63?,64?,65?,66?,67+,68-,69-,70+,71-,72+,73-,74+,75-,76-,77+,78-,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BN01 FWTPAZWZABUEDQ-YCBKOEKTSA-N MNXM25123 Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C91H161N4O42 -1 1983.2542 InChI=1S/C91H162N4O42/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-61(109)94-51(52(106)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)48-124-86-74(119)71(116)78(58(44-100)128-86)132-88-75(120)72(117)77(59(45-101)129-88)131-84-64(92-49(3)104)81(69(114)56(42-98)125-84)135-89-76(121)83(137-91(90(122)123)39-53(107)63(95-62(110)47-103)82(136-91)66(111)54(108)40-96)79(60(46-102)130-89)133-85-65(93-50(4)105)80(68(113)57(43-99)126-85)134-87-73(118)70(115)67(112)55(41-97)127-87/h35,37,51-60,63-89,96-103,106-108,111-121H,5-34,36,38-48H2,1-4H3,(H,92,104)(H,93,105)(H,94,109)(H,95,110)(H,122,123)/p-1/b37-35+/t51-,52+,53?,54+,55?,56?,57?,58?,59?,60?,63+,64?,65?,66+,67-,68-,69-,70-,71+,72+,73?,74?,75?,76?,77-,78+,79-,80+,81+,82?,83+,84-,85-,86+,87-,88-,89-,91-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CR04 WGENFLGWJOYKQJ-PEJMTNIUSA-M MNXM25124 GalNAcalpha1-3GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C93H164N5O41 -1 2008.3067 InChI=1S/C93H165N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(113)98-54(55(110)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-126-89-76(121)75(120)79(62(47-104)131-89)133-91-78(123)85(139-93(92(124)125)41-56(111)65(94-50(3)106)83(138-93)69(114)57(112)42-99)80(63(48-105)132-91)134-87-68(97-53(6)109)82(72(117)60(45-102)128-87)136-90-77(122)84(73(118)61(46-103)130-90)137-88-67(96-52(5)108)81(71(116)59(44-101)129-88)135-86-66(95-51(4)107)74(119)70(115)58(43-100)127-86/h37,39,54-63,65-91,99-105,110-112,114-123H,7-36,38,40-49H2,1-6H3,(H,94,106)(H,95,107)(H,96,108)(H,97,109)(H,98,113)(H,124,125)/p-1/b39-37+/t54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,65+,66?,67?,68?,69+,70-,71-,72-,73-,74+,75+,76?,77?,78?,79+,80-,81+,82+,83?,84-,85+,86+,87-,88-,89+,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CP04 AZYJAYOUDNKUHI-JSZCQKQDSA-M MNXM25125 NeuAcalpha2-3GalNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C89H159N4O36 -1 1861.2205 InChI=1S/C89H160N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(106)93-55(56(103)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-118-85-74(113)73(112)78(63(50-99)123-85)125-87-75(114)81(70(109)60(47-96)121-87)126-83-66(91-53(4)101)72(111)77(62(49-98)122-83)124-86-76(115)82(71(110)61(48-97)120-86)127-84-67(92-54(5)102)80(69(108)59(46-95)119-84)129-89(88(116)117)44-57(104)65(90-52(3)100)79(128-89)68(107)58(105)45-94/h40,42,55-63,65-87,94-99,103-105,107-115H,6-39,41,43-51H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,116,117)/p-1/b42-40+/t55-,56+,57?,58+,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70-,71-,72+,73+,74?,75?,76?,77+,78+,79?,80+,81-,82-,83-,84-,85+,86-,87-,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FX06 SNSVZBZFKYVDJL-QDWSFUOVSA-M MNXM25126 12alpha-Hydroxy-5beta-chol-3-en-24-oic Acid C24H37O3 -1 373.5493 InChI=1S/C24H38O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h4,6,15-21,25H,5,7-14H2,1-3H3,(H,26,27)/p-1/t15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C=CCC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010213 BKSILWCNOQPQDI-VSRDABHLSA-M MNXM25127 3-hexynoic acid C6H7O2 -1 111.1191 InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2,5H2,1H3,(H,7,8)/p-1 CCC#CCC([O-])=O lipidmaps:LMFA01030498 JHBKYZNFFMIFDA-UHFFFAOYSA-M MNXM25128 4'-Hydroxy-3,5,8,3'-tetramethoxy-7-prenyloxyflavone C24H26O8 0 442.4584 InChI=1S/C24H26O8/c1-13(2)9-10-31-18-12-17(28-4)19-20(26)24(30-6)21(32-23(19)22(18)29-5)14-7-8-15(25)16(11-14)27-3/h7-9,11-12,25H,10H2,1-6H3 COc1cc(ccc1O)-c1oc2c(OC)c(OCC=C(C)C)cc(OC)c2c(=O)c1OC lipidmaps:LMPK12113224 WJFJLAXLXSENEO-UHFFFAOYSA-N MNXM25129 5,2'-Dihydroxy-3,7,8-trimethoxyflavone C18H15O7 -1 343.308 InChI=1S/C18H16O7/c1-22-12-8-11(20)13-14(21)18(24-3)15(25-17(13)16(12)23-2)9-6-4-5-7-10(9)19/h4-8,19-20H,1-3H3/p-1 COc1cc([O-])c2c(oc(-c3ccccc3O)c(OC)c2=O)c1OC lipidmaps:LMPK12113068 SSSCWLSFMYTPNY-UHFFFAOYSA-M MNXM25130 6-[3]-ladderane-1-hexanol C18H30O 0 262.4302 InChI=1S/C18H30O/c19-10-4-2-1-3-5-12-6-7-15-16(11-12)18-14-9-8-13(14)17(15)18/h12-19H,1-11H2 OCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMFA05000065 OPEALXSBJSNYAZ-UHFFFAOYSA-N MNXM25132 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C93H163N4O41 -1 1993.2921 InChI=1S/C93H164N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(111)97-54(55(108)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-125-88-75(119)74(118)81(63(49-104)131-88)134-90-77(121)84(70(114)59(45-100)127-90)136-86-66(95-52(4)106)72(116)79(61(47-102)129-86)132-89-76(120)83(69(113)58(44-99)126-89)135-87-67(96-53(5)107)73(117)80(62(48-103)130-87)133-91-78(122)85(71(115)60(46-101)128-91)138-93(92(123)124)42-56(109)65(94-51(3)105)82(137-93)68(112)57(110)43-98/h20-21,38,40,54-63,65-91,98-104,108-110,112-122H,6-19,22-37,39,41-50H2,1-5H3,(H,94,105)(H,95,106)(H,96,107)(H,97,111)(H,123,124)/p-1/b21-20-,40-38+/t54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70-,71-,72+,73+,74+,75?,76?,77?,78?,79+,80+,81+,82?,83-,84-,85-,86-,87+,88+,89-,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FN07 GLWQJCICZCHEIY-UGGSMOPNSA-M MNXM25133 24-Nor-5beta-chol-22-ene-3alpha,12alpha-diol C23H38O2 0 346.5466 InChI=1S/C23H38O2/c1-5-14(2)18-8-9-19-17-7-6-15-12-16(24)10-11-22(15,3)20(17)13-21(25)23(18,19)4/h5,14-21,24-25H,1,6-13H2,2-4H3/t14-,15-,16-,17+,18-,19+,20+,21+,22+,23-/m1/s1 [H][C@@](C)(C=C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04060016 DLLRHKDJYXGAHY-XQNRYLPDSA-N MNXM25134 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C84H151N3O37 0 1795.0956 InChI=1S/C84H151N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(97)87-48(49(96)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-111-80-69(108)67(106)73(55(43-93)118-80)119-82-70(109)76(63(102)52(40-90)114-82)123-79-58(86-47(5)95)74(61(100)51(39-89)113-79)121-83-71(110)75(62(101)53(41-91)115-83)122-78-57(85-46(4)94)64(103)72(54(42-92)117-78)120-84-77(66(105)60(99)50(38-88)116-84)124-81-68(107)65(104)59(98)45(3)112-81/h34,36,45,48-55,57-84,88-93,96,98-110H,6-33,35,37-44H2,1-5H3,(H,85,94)(H,86,95)(H,87,97)/b36-34+/t45?,48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59+,60-,61+,62-,63-,64+,65?,66-,67+,68-,69?,70?,71?,72+,73+,74+,75-,76-,77?,78-,79-,80+,81+,82-,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AV03 SRTQDKKEXHSXQG-ZAOPNHNTSA-N MNXM25135 cholest-5-en-3alpha-ol C27H46O 0 386.6535 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21-,22+,23-,24+,25+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01010081 HVYWMOMLDIMFJA-VEIPTCAHSA-N MNXM25136 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C95H162N5O47 -3 2126.3097 InChI=1S/C95H165N5O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(118)100-52(53(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-134-87-75(125)74(124)78(62(45-106)137-87)139-89-77(127)85(147-95(92(132)133)39-56(115)67(98-50(5)110)83(145-95)73(123)61(44-105)142-93(90(128)129)37-54(113)65(96-48(3)108)81(143-93)69(119)57(116)40-101)79(63(46-107)138-89)140-86-68(99-51(6)111)80(71(121)59(42-103)135-86)141-88-76(126)84(72(122)60(43-104)136-88)146-94(91(130)131)38-55(114)66(97-49(4)109)82(144-94)70(120)58(117)41-102/h33,35,52-63,65-89,101-107,112-117,119-127H,7-32,34,36-47H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,118)(H,128,129)(H,130,131)(H,132,133)/p-3/b35-33+/t52-,53+,54?,55?,56?,57+,58+,59?,60?,61+,62?,63?,65+,66+,67+,68?,69+,70+,71-,72-,73+,74+,75?,76?,77?,78+,79-,80+,81?,82?,83?,84-,85+,86-,87+,88-,89-,93+,94-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AT02 LEZNRPFLOGYEIO-VEIVAPTISA-K MNXM25137 2,8-Dihydroxy-3,9,10-trimethoxypterocarpan C18H18O7 0 346.3313 InChI=1S/C18H18O7/c1-21-14-6-13-9(5-11(14)19)15-10(7-24-13)8-4-12(20)17(22-2)18(23-3)16(8)25-15/h4-6,10,15,19-20H,7H2,1-3H3 COc1cc2OCC3C(Oc4c3cc(O)c(OC)c4OC)c2cc1O lipidmaps:LMPK12070070 RJKDCHOJONROOJ-UHFFFAOYSA-N MNXM25138 4-hydroxy-tridecanoic acid C13H25O3 -1 229.3363 InChI=1S/C13H26O3/c1-2-3-4-5-6-7-8-9-12(14)10-11-13(15)16/h12,14H,2-11H2,1H3,(H,15,16)/p-1 CCCCCCCCCC(O)CCC([O-])=O lipidmaps:LMFA01050041 XGRUVWYMXLQICK-UHFFFAOYSA-M MNXM25139 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C111H195N6O51 -1 2429.7461 InChI=1S/C111H196N6O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(134)117-62(63(131)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-151-106-90(145)89(144)95(71(53-124)158-106)162-108-92(147)100(166-107-91(146)99(84(139)69(51-122)156-107)165-105-79(116-61(7)130)97(83(138)68(50-121)155-105)164-104-77(114-59(5)128)87(142)82(137)67(49-120)154-104)85(140)73(160-108)56-152-102-78(115-60(6)129)88(143)94(70(52-123)157-102)161-109-93(148)101(96(72(54-125)159-109)163-103-76(113-58(4)127)86(141)81(136)66(48-119)153-103)168-111(110(149)150)46-64(132)75(112-57(3)126)98(167-111)80(135)65(133)47-118/h42,44,62-73,75-109,118-125,131-133,135-148H,8-41,43,45-56H2,1-7H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,134)(H,149,150)/p-1/b44-42+/t62-,63+,64?,65+,66?,67?,68?,69?,70?,71?,72?,73?,75+,76?,77?,78?,79?,80+,81-,82-,83-,84-,85-,86+,87+,88+,89+,90?,91?,92?,93?,94+,95+,96-,97+,98?,99-,100-,101+,102+,103-,104+,105-,106+,107+,108-,109-,111-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GO06 GZUPYZSQWJTCTB-VQUCIHDUSA-M MNXM25140 6-Hydroxycyanidin 3-(6-malonylglucoside) C24H21O15 -1 549.4151 InChI=1S/C24H22O15/c25-10-2-1-8(3-11(10)26)23-14(4-9-13(37-23)5-12(27)19(32)18(9)31)38-24-22(35)21(34)20(33)15(39-24)7-36-17(30)6-16(28)29/h1-5,15,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,31,32)/p-1/t15?,20-,21+,22?,24-/m1/s1 O[C@H]1[C@H](O)C(COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c(O)c([O-])c(O)cc3[o+]c2-c2ccc(O)c(O)c2)C1O lipidmaps:LMPK12010427 WFOUPMJWHMPTML-JWPBIFFTSA-M MNXM25141 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C94H167N3O41 0 1995.3273 InChI=1S/C94H167N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(107)97-54(55(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-123-89-77(120)74(117)81(60(47-102)131-89)132-92-78(121)85(69(112)57(44-99)126-92)137-88-64(96-53(6)105)83(82(61(48-103)130-88)134-90-75(118)71(114)65(108)50(3)124-90)135-93-79(122)84(68(111)58(45-100)127-93)136-87-63(95-52(5)104)70(113)80(59(46-101)129-87)133-94-86(73(116)67(110)56(43-98)128-94)138-91-76(119)72(115)66(109)51(4)125-91/h21-22,39,41,50-51,54-61,63-94,98-103,106,108-122H,7-20,23-38,40,42-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b22-21-,41-39+/t50?,51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66+,67-,68-,69-,70+,71?,72?,73-,74+,75-,76-,77?,78?,79?,80+,81+,82+,83+,84-,85-,86?,87-,88-,89+,90+,91+,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AT07 SAKZICVJYQUMHK-YLJVRKSQSA-N MNXM25142 GalNAcbeta1-3Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C82H147N3O37 0 1767.0425 InChI=1S/C82H147N3O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(95)85-46(47(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-109-78-67(106)64(103)71(52(40-90)115-78)118-80-68(107)65(104)70(53(41-91)116-80)117-77-56(84-45(5)93)72(59(98)49(37-87)112-77)119-82-75(122-79-66(105)63(102)57(96)43(3)110-79)74(61(100)51(39-89)114-82)121-81-69(108)73(60(99)50(38-88)113-81)120-76-55(83-44(4)92)62(101)58(97)48(36-86)111-76/h32,34,43,46-53,55-82,86-91,94,96-108H,6-31,33,35-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,95)/b34-32+/t43?,46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57+,58-,59-,60-,61-,62+,63?,64+,65+,66-,67?,68?,69?,70-,71+,72+,73-,74-,75?,76-,77-,78+,79+,80-,81+,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AL02 KDMBLIAGLBFWHM-VCSJCLSZSA-N MNXM25143 9-tetradecenal C14H26O 0 210.3556 InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,14H,2-4,7-13H2,1H3/b6-5+ [H]C(=O)CCCCCCC\C=C\CCCC lipidmaps:LMFA06000081 ANJAOCICJSRZSR-AATRIKPKSA-N MNXM25144 5,7-Dihydroxy-6-C-prenylflavanone C20H20O4 0 324.3704 InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10,17,21,23H,9,11H2,1-2H3 CC(C)=CCc1c(O)cc2OC(CC(=O)c2c1O)c1ccccc1 lipidmaps:LMPK12140166 UOWOIGNEFLTNAW-UHFFFAOYSA-N MNXM25145 4'-Hydroxy-5,7-dimethoxyflavan C17H18O4 0 286.3224 InChI=1S/C17H18O4/c1-19-13-9-16(20-2)14-7-8-15(21-17(14)10-13)11-3-5-12(18)6-4-11/h3-6,9-10,15,18H,7-8H2,1-2H3/t15-/m0/s1 COc1cc(OC)c2CC[C@H](Oc2c1)c1ccc(O)cc1 lipidmaps:LMPK12020276 AVMGPGZQJKDABF-HNNXBMFYSA-N MNXM25146 Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C82H147N3O37 0 1767.0425 InChI=1S/C82H147N3O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(95)85-46(47(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-109-78-67(106)64(103)71(52(40-90)116-78)118-81-68(107)75(60(99)49(37-87)112-81)122-77-56(84-45(5)93)73(120-79-65(104)62(101)57(96)43(3)110-79)72(53(41-91)115-77)119-82-69(108)74(59(98)50(38-88)113-82)121-76-55(83-44(4)92)61(100)70(51(39-89)114-76)117-80-66(105)63(102)58(97)48(36-86)111-80/h32,34,43,46-53,55-82,86-91,94,96-108H,6-31,33,35-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,95)/b34-32+/t43?,46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57+,58-,59-,60-,61+,62?,63-,64+,65-,66?,67?,68?,69?,70+,71+,72+,73+,74-,75-,76-,77-,78+,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AV02 NPEFYGKGNWWMHW-AZONEYGISA-N MNXM25147 3alpha,12alpha-Dihydroxy-15-oxo-5beta,14beta-cholan-24-oic Acid C24H37O5 -1 405.5481 InChI=1S/C24H38O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16-,17-,18+,20+,22+,23+,24+/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC(=O)[C@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010189 ZWJKADHYMMKURY-DGXPQWCKSA-M MNXM25149 7-Hydroxy-3',4'-methylenedioxyflavan C16H14O4 0 270.28 InChI=1S/C16H14O4/c17-12-4-1-10-2-5-13(20-15(10)8-12)11-3-6-14-16(7-11)19-9-18-14/h1,3-4,6-8,13,17H,2,5,9H2/t13-/m0/s1 Oc1ccc2CC[C@H](Oc2c1)c1ccc2OCOc2c1 lipidmaps:LMPK12020248 DGOAORIWKTZFLK-ZDUSSCGKSA-N MNXM25150 3,2',4'-Trihydroxy-4-methoxychalcone C16H13O5 -1 285.272 InChI=1S/C16H14O5/c1-21-16-7-3-10(8-15(16)20)2-6-13(18)12-5-4-11(17)9-14(12)19/h2-9,17,19-20H,1H3/p-1/b6-2+ COc1ccc(\C=C\C(=O)c2ccc(O)cc2[O-])cc1O lipidmaps:LMPK12120113 WGVFVBIJKULVHA-QHHAFSJGSA-M MNXM25152 GalNAcalpha1-3GalNAcbeta1-3(GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C86H154N4O33 0 1772.15 InChI=1S/C86H154N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(101)90-54(55(100)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-112-84-73(109)71(107)76(59(47-94)116-84)119-85-74(110)72(108)77(60(48-95)117-85)120-86-75(111)80(78(61(49-96)118-86)121-81-63(87-51(3)97)69(105)66(102)56(44-91)113-81)123-83-65(89-53(5)99)79(68(104)58(46-93)115-83)122-82-64(88-52(4)98)70(106)67(103)57(45-92)114-82/h20-21,40,42,54-61,63-86,91-96,100,102-111H,6-19,22-39,41,43-50H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,101)/b21-20-,42-40+/t54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65?,66-,67-,68-,69+,70+,71+,72+,73?,74?,75?,76+,77-,78-,79+,80+,81-,82+,83-,84+,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BB08 UEENRMRFOIVKTH-OQEWSVLGSA-N MNXM25153 2,4-dimethyl-2-eicosenoic acid C22H41O2 -1 337.5603 InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)19-21(3)22(23)24/h19-20H,4-18H2,1-3H3,(H,23,24)/p-1/b21-19+ CCCCCCCCCCCCCCCCC(C)\C=C(/C)C([O-])=O lipidmaps:LMFA01020134 LHBAARNMEIXEDK-XUTLUUPISA-M MNXM25154 NeuAcalpha2-6(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C94H164N4O44 -2 2054.3095 InChI=1S/C94H166N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(113)98-53(54(108)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-129-87-75(121)73(119)79(61(46-103)133-87)136-88-76(122)74(120)80(62(47-104)134-88)137-89-77(123)84(71(117)60(45-102)132-89)139-86-67(97-52(5)107)81(70(116)59(44-101)131-86)138-90-78(124)85(142-94(92(127)128)41-56(110)66(96-51(4)106)83(141-94)69(115)58(112)43-100)72(118)63(135-90)49-130-93(91(125)126)40-55(109)65(95-50(3)105)82(140-93)68(114)57(111)42-99/h36,38,53-63,65-90,99-104,108-112,114-124H,6-35,37,39-49H2,1-5H3,(H,95,105)(H,96,106)(H,97,107)(H,98,113)(H,125,126)(H,127,128)/p-2/b38-36+/t53-,54+,55?,56?,57+,58+,59?,60?,61?,62?,63?,65+,66+,67?,68+,69+,70-,71-,72-,73+,74+,75?,76?,77?,78?,79+,80-,81+,82?,83?,84-,85-,86-,87+,88-,89-,90-,93+,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AD04 CYILBUWRKHGWQJ-WYIGSELFSA-L MNXM25155 3,5,6-Trihydroxy-7,4'-dimethoxyflavone C17H14O7 0 330.2889 InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)17-16(21)15(20)12-10(24-17)7-11(23-2)13(18)14(12)19/h3-7,18-19,21H,1-2H3 COc1ccc(cc1)-c1oc2cc(OC)c(O)c(O)c2c(=O)c1O lipidmaps:LMPK12112872 JLFOFYBNCNKHOL-UHFFFAOYSA-N MNXM25156 Delphinidin 3,5-di(6-O-malonylglucoside) C33H32O23 -2 796.5945 InChI=1S/C33H34O23/c34-11-3-15-12(16(4-11)53-32-29(48)27(46)25(44)18(55-32)8-50-22(41)6-20(37)38)5-17(31(52-15)10-1-13(35)24(43)14(36)2-10)54-33-30(49)28(47)26(45)19(56-33)9-51-23(42)7-21(39)40/h1-5,18-19,25-30,32-33,44-49H,6-9H2,(H5-,34,35,36,37,38,39,40,43)/p-2 OC1C(O)C(COC(=O)CC([O-])=O)OC(Oc2cc3c(OC4OC(COC(=O)CC([O-])=O)C(O)C(O)C4O)cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)C1O hmdb:HMDB37999 YUUVWWMPUDXXPV-UHFFFAOYSA-L MNXM25157 1,3,7-Trioxo-5beta-cholan-24-oic Acid C24H33O5 -1 401.5164 InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,22+,23-,24+/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])CC(=O)CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010259 VPDKHLKMMUNLNL-QKIUUDMISA-M MNXM25158 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C112H197N5O56 0 2509.7625 InChI=1S/C112H197N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-68(132)117-57(58(131)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)50-152-106-89(149)86(146)94(67(49-126)163-106)165-110-91(151)97(78(138)62(44-121)158-110)169-103-70(114-54(6)128)82(142)92(65(47-124)161-103)164-109-90(150)96(77(137)61(43-120)157-109)168-104-71(115-55(7)129)83(143)93(66(48-125)162-104)166-111-100(172-107-87(147)84(144)73(133)51(3)153-107)99(80(140)63(45-122)159-111)171-105-72(116-56(8)130)95(76(136)60(42-119)156-105)167-112-101(173-108-88(148)85(145)74(134)52(4)154-108)98(79(139)64(46-123)160-112)170-102-69(113-53(5)127)81(141)75(135)59(41-118)155-102/h37,39,51-52,57-67,69-112,118-126,131,133-151H,9-36,38,40-50H2,1-8H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,132)/b39-37+/t51?,52?,57-,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73+,74+,75-,76-,77-,78-,79-,80-,81+,82+,83+,84?,85?,86+,87-,88-,89?,90?,91?,92+,93+,94+,95+,96-,97-,98-,99-,100?,101?,102+,103-,104-,105+,106+,107+,108+,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9NC(C)=O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AY03 JJXDVRVSRVRJNV-BLNKJMEJSA-N MNXM25159 5,7-Dihydroxy-4'-methoxy-8-C-(2-hydroxy-3-methyl-3-butenyl)flavanone C21H22O6 0 370.3958 InChI=1S/C21H22O6/c1-11(2)15(22)8-14-16(23)9-17(24)20-18(25)10-19(27-21(14)20)12-4-6-13(26-3)7-5-12/h4-7,9,19,22-24H,8,10H2,1-3H3 COc1ccc(cc1)C1CC(=O)c2c(O)cc(O)c(CC(O)=C(C)C)c2O1 lipidmaps:LMPK12140346 UDGMFQSBPUDAJA-UHFFFAOYSA-N MNXM25160 Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505BO00 MNXM25161 Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C102H182N4O47 0 2216.5351 InChI=1S/C102H182N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(118)106-56(57(117)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-136-97-84(133)81(130)90(64(49-113)145-97)149-100-85(134)91(73(122)60(45-109)140-100)151-95-69(105-55(6)116)77(126)88(63(48-112)144-95)148-101-86(135)92(152-96-68(104-54(5)115)76(125)87(62(47-111)143-96)147-99-83(132)79(128)71(120)58(43-107)139-99)74(123)65(146-101)51-137-94-67(103-53(4)114)75(124)89(61(46-110)142-94)150-102-93(80(129)72(121)59(44-108)141-102)153-98-82(131)78(127)70(119)52(3)138-98/h39,41,52,56-65,67-102,107-113,117,119-135H,7-38,40,42-51H2,1-6H3,(H,103,114)(H,104,115)(H,105,116)(H,106,118)/b41-39+/t52?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70+,71-,72-,73-,74-,75+,76+,77+,78?,79-,80-,81+,82-,83?,84?,85?,86?,87+,88+,89+,90+,91-,92-,93?,94+,95-,96-,97+,98+,99-,100-,101-,102-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CL05 BZZHFJNJVQOOQT-SGZXYNMBSA-N MNXM25162 Galalpha1-3(Fucalpha1-2)Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C80H144N2O36 0 1709.9912 InChI=1S/C80H144N2O36/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(90)82-45(46(89)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-105-75-66(103)62(99)68(50(39-86)112-75)113-79-67(104)71(57(94)48(37-84)109-79)116-74-53(81-44(5)88)70(115-76-63(100)59(96)54(91)42(3)106-76)69(51(40-87)111-74)114-80-73(118-77-64(101)60(97)55(92)43(4)107-77)72(58(95)49(38-85)110-80)117-78-65(102)61(98)56(93)47(36-83)108-78/h32,34,42-43,45-51,53-80,83-87,89,91-104H,6-31,33,35-41H2,1-5H3,(H,81,88)(H,82,90)/b34-32+/t42?,43?,45-,46+,47?,48?,49?,50?,51?,53?,54+,55+,56-,57-,58-,59?,60?,61-,62+,63-,64-,65?,66?,67?,68+,69+,70+,71-,72-,73?,74-,75+,76+,77+,78+,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CY02 OKTXROPRJTXXQD-XCNZBWDFSA-N MNXM25163 4,2',3',4'-Tetrahydroxychalcone 4'-O-(2''-O-acetyl-6''-O-cinnamoyl)glucoside C32H29O12 -1 605.566 InChI=1S/C32H30O12/c1-18(33)42-31-30(40)29(39)25(17-41-26(36)16-10-19-5-3-2-4-6-19)44-32(31)43-24-15-13-22(27(37)28(24)38)23(35)14-9-20-7-11-21(34)12-8-20/h2-16,25,29-32,34,37-40H,17H2,1H3/p-1/b14-9+,16-10+/t25?,29-,30+,31?,32-/m1/s1 CC(=O)OC1[C@@H](O)[C@H](O)C(COC(=O)\C=C\c2ccccc2)O[C@H]1Oc1ccc(C(=O)\C=C\c2ccc(O)cc2)c([O-])c1O lipidmaps:LMPK12120148 SBEYXFRVWXXGPA-JTRRUIDZSA-M MNXM25164 2-hexyl-2-decenoic acid C16H29O2 -1 253.4008 InChI=1S/C16H30O2/c1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2/h14H,3-13H2,1-2H3,(H,17,18)/p-1/b15-14+ CCCCCCC\C=C(/CCCCCC)C([O-])=O lipidmaps:LMFA01020141 ZXZOWWGAPUWGNK-CCEZHUSRSA-M MNXM25165 KDNalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C90H159N3O39 -2 1907.2233 InChI=1S/C90H161N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(107)93-54(55(102)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)51-121-84-73(114)72(113)76(62(49-98)124-84)126-86-75(116)82(132-89(87(117)118)43-56(103)65(91-52(3)100)79(129-89)68(109)58(105)45-94)77(63(50-99)125-86)127-83-66(92-53(4)101)78(70(111)60(47-96)122-83)128-85-74(115)81(71(112)61(48-97)123-85)131-90(88(119)120)44-57(104)67(108)80(130-90)69(110)59(106)46-95/h39,41,54-63,65-86,94-99,102-106,108-116H,5-38,40,42-51H2,1-4H3,(H,91,100)(H,92,101)(H,93,107)(H,117,118)(H,119,120)/p-2/b41-39+/t54-,55+,56?,57?,58+,59+,60?,61?,62?,63?,65+,66?,67+,68+,69+,70-,71-,72+,73?,74?,75?,76+,77-,78+,79?,80?,81-,82+,83-,84+,85-,86-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CB06 BCQVREANVBWFQM-PRHZCOFCSA-L MNXM25166 Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C116H203N5O57 0 2579.8523 InChI=1S/C116H203N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(137)121-60(61(136)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)54-157-110-91(152)88(149)99(70(52-130)168-110)172-115-93(154)103(80(141)64(46-124)162-115)176-108-75(119-58(6)134)84(145)97(68(50-128)166-108)170-113-92(153)102(79(140)63(45-123)160-113)175-107-74(118-57(5)133)85(146)98(69(51-129)165-107)171-114-94(155)105(82(143)65(47-125)161-114)178-109-76(120-59(7)135)101(174-111-89(150)86(147)77(138)55(3)158-111)100(71(53-131)167-109)173-116-95(156)104(81(142)66(48-126)163-116)177-106-73(117-56(4)132)83(144)96(67(49-127)164-106)169-112-90(151)87(148)78(139)62(44-122)159-112/h22-23,40,42,55,60-71,73-116,122-131,136,138-156H,8-21,24-39,41,43-54H2,1-7H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,137)/b23-22-,42-40+/t55?,60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77+,78-,79-,80-,81-,82-,83+,84+,85+,86?,87-,88+,89-,90?,91?,92?,93?,94?,95?,96+,97+,98+,99+,100+,101+,102-,103-,104-,105-,106-,107-,108-,109-,110+,111+,112-,113-,114-,115-,116-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@@H](O[C@@H]%10OC(CO)[C@H](O)[C@H](O)C%10O)[C@H](O)C9NC(C)=O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CD07 VDDPGSISNXDMGH-FPXPTQNHSA-N MNXM25167 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C101H179N4O45 -1 2169.5023 InChI=1S/C101H180N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(119)105-58(59(116)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-135-95-81(129)79(127)86(66(51-111)142-95)144-97-82(130)91(75(123)62(47-107)137-97)148-94-71(104-57(6)115)89(146-96-80(128)78(126)72(120)54(3)136-96)87(67(52-112)141-94)145-98-83(131)90(74(122)63(48-108)138-98)147-93-70(103-56(5)114)77(125)85(65(50-110)140-93)143-99-84(132)92(76(124)64(49-109)139-99)150-101(100(133)134)45-60(117)69(102-55(4)113)88(149-101)73(121)61(118)46-106/h41,43,54,58-67,69-99,106-112,116-118,120-132H,7-40,42,44-53H2,1-6H3,(H,102,113)(H,103,114)(H,104,115)(H,105,119)(H,133,134)/p-1/b43-41+/t54?,58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,69+,70?,71?,72+,73+,74-,75-,76-,77+,78?,79+,80-,81?,82?,83?,84?,85+,86+,87+,88?,89+,90-,91-,92-,93-,94-,95+,96+,97-,98-,99-,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FJ06 MPFBUEZLKSJBAI-ODPIYLFQSA-M MNXM25168 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GlcNAcbeta1-3(Galbeta1-3GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C101H178N5O46 -1 2198.5005 InChI=1S/C101H179N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(122)106-57(58(119)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-137-96-82(132)80(130)85(65(49-112)142-96)145-98-83(133)91(86(66(50-113)143-98)146-94-71(104-55(5)117)88(76(126)63(47-110)139-94)148-97-81(131)79(129)75(125)62(46-109)141-97)150-95-72(105-56(6)118)89(77(127)64(48-111)140-95)149-99-84(134)92(87(67(51-114)144-99)147-93-70(103-54(4)116)78(128)74(124)61(45-108)138-93)152-101(100(135)136)43-59(120)69(102-53(3)115)90(151-101)73(123)60(121)44-107/h39,41,57-67,69-99,107-114,119-121,123-134H,7-38,40,42-52H2,1-6H3,(H,102,115)(H,103,116)(H,104,117)(H,105,118)(H,106,122)(H,135,136)/p-1/b41-39+/t57-,58+,59?,60+,61?,62?,63?,64?,65?,66?,67?,69+,70?,71?,72?,73+,74-,75-,76-,77+,78+,79-,80+,81?,82?,83?,84?,85+,86-,87-,88+,89+,90?,91+,92+,93-,94-,95-,96+,97-,98-,99-,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DR05 AJKQJMOBIRFNPQ-DRVILGGGSA-M MNXM25169 Fucalpha1-3GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C78H141N3O32 0 1632.955 InChI=1S/C78H141N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-54(90)81-47(48(89)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-102-75-65(99)63(97)68(52(41-85)107-75)109-78-67(101)72(69(53(42-86)108-78)110-73-55(79-45(4)87)61(95)58(92)49(38-82)104-73)113-77-66(100)71(60(94)51(40-84)106-77)112-74-56(80-46(5)88)70(59(93)50(39-83)105-74)111-76-64(98)62(96)57(91)44(3)103-76/h34,36,44,47-53,55-78,82-86,89,91-101H,6-33,35,37-43H2,1-5H3,(H,79,87)(H,80,88)(H,81,90)/b36-34+/t44?,47-,48+,49?,50?,51?,52?,53?,55?,56?,57+,58-,59+,60-,61+,62?,63+,64-,65?,66?,67?,68+,69-,70+,71-,72+,73-,74-,75+,76+,77+,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DR03 RLMJRWVAHRZNHC-OLRYXIKDSA-N MNXM25170 Pelargonidin 3-(6'',2'''-diferulylsambubioside)-5-(6-malonylglucoside) C55H55O28 -1 1164.0089 InChI=1S/C55H56O28/c1-72-35-15-24(3-11-30(35)58)5-13-41(63)74-22-39-46(68)48(70)52(83-54-51(44(66)32(60)21-76-54)82-42(64)14-6-25-4-12-31(59)36(16-25)73-2)55(81-39)79-37-19-29-33(77-50(37)26-7-9-27(56)10-8-26)17-28(57)18-34(29)78-53-49(71)47(69)45(67)38(80-53)23-75-43(65)20-40(61)62/h3-19,32,38-39,44-49,51-55,60,66-71H,20-23H2,1-2H3,(H4-,56,57,58,59,61,62,63,64)/p-1/t32-,38?,39?,44+,45-,46-,47+,48?,49?,51?,52-,53-,54+,55-/m1/s1 COc1cc(\C=C\C(=O)OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)C5O)cc([O-])cc4[o+]c3-c3ccc(O)cc3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)C3OC(=O)\C=C\c3ccc(O)c(OC)c3)C(O)[C@@H]2O)ccc1O lipidmaps:LMPK12010060 BZIJPOUMDKYZSV-XJHJNVMCSA-M MNXM25171 Peonidin 3-(6''-malonylglucoside) C25H23O14 -1 547.4423 InChI=1S/C25H24O14/c1-35-16-4-10(2-3-13(16)27)24-17(7-12-14(28)5-11(26)6-15(12)37-24)38-25-23(34)22(33)21(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,21-23,25,32-34H,8-9H2,1H3,(H3-,26,27,28,29,30)/p-1/t18?,21-,22?,23?,25-/m1/s1 COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1OC(COC(=O)CC([O-])=O)[C@@H](O)C(O)C1O lipidmaps:LMPK12010243 CKJPGRXYFVEMFF-PMCHZXOLSA-M MNXM25172 7,8,3',4'-Tetrahydroxyflavanone 7-(2,4,6-triacetylglucoside) C27H28O14 0 576.5028 InChI=1S/C27H28O14/c1-11(28)36-10-21-25(37-12(2)29)23(35)26(38-13(3)30)27(41-21)40-19-7-5-15-17(32)9-20(39-24(15)22(19)34)14-4-6-16(31)18(33)8-14/h4-8,20-21,23,25-27,31,33-35H,9-10H2,1-3H3/t20?,21?,23-,25+,26?,27+/m0/s1 CC(=O)OCC1O[C@@H](Oc2ccc3C(=O)CC(Oc3c2O)c2ccc(O)c(O)c2)C(OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O lipidmaps:LMPK12140094 XZJFDPWKIXOQLU-PKKQODSUSA-N MNXM25173 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C80H143N3O37 0 1738.9893 InChI=1S/C80H143N3O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(92)44(83-52(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-107-76-65(104)63(102)68(51(39-89)114-76)115-78-66(105)71(59(98)49(37-87)111-78)118-74-53(81-42(4)90)69(57(96)47(35-85)109-74)116-79-67(106)72(60(99)50(38-88)112-79)119-75-54(82-43(5)91)70(58(97)48(36-86)110-75)117-80-73(62(101)56(95)46(34-84)113-80)120-77-64(103)61(100)55(94)41(3)108-77/h30,32,41,44-51,53-80,84-89,92,94-106H,6-29,31,33-40H2,1-5H3,(H,81,90)(H,82,91)(H,83,93)/b32-30+/t41?,44-,45+,46?,47?,48?,49?,50?,51?,53?,54?,55+,56-,57+,58+,59-,60-,61?,62-,63+,64-,65?,66?,67?,68+,69+,70+,71-,72-,73?,74-,75-,76+,77+,78-,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AN01 KLRGKVSXQSYSJZ-RKZBVGQHSA-N MNXM25174 6,9,12,15,18,21-Tetracosahexaynoic acid C24H23O2 -1 343.4388 InChI=1S/C24H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2,5,8,11,14,17,20-23H2,1H3,(H,25,26)/p-1 CCC#CCC#CCC#CCC#CCC#CCC#CCCCCC([O-])=O lipidmaps:LMFA01030746 NLJRNNBATXZRLC-UHFFFAOYSA-M MNXM25175 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C84H146N4O39 -2 1836.0625 InChI=1S/C84H148N4O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(102)88-48(49(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-116-78-68(109)67(108)71(57(43-94)120-78)121-79-69(110)75(64(105)54(40-91)118-79)123-77-61(87-47(5)97)72(63(104)53(39-90)117-77)122-80-70(111)76(65(106)55(41-92)119-80)127-84(82(114)115)37-51(100)60(86-46(4)96)74(126-84)66(107)56(42-93)124-83(81(112)113)36-50(99)59(85-45(3)95)73(125-83)62(103)52(101)38-89/h32,34,48-57,59-80,89-94,98-101,103-111H,6-31,33,35-44H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/p-2/b34-32+/t48-,49+,50?,51?,52+,53?,54?,55?,56+,57?,59+,60+,61?,62+,63+,64-,65-,66+,67+,68?,69?,70?,71+,72+,73?,74?,75-,76-,77-,78+,79-,80-,83+,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DT02 JMNDDLXLTPUYNK-UXFCLPOSSA-L MNXM25176 4,2',4',6'-Tetrahydroxy-3,5-diprenyldihydrochalcone C25H30O5 0 410.5027 InChI=1S/C25H30O5/c1-15(2)5-8-18-11-17(12-19(25(18)30)9-6-16(3)4)7-10-21(27)24-22(28)13-20(26)14-23(24)29/h5-6,11-14,26,28-30H,7-10H2,1-4H3 CC(C)=CCc1cc(CCC(=O)c2c(O)cc(O)cc2O)cc(CC=C(C)C)c1O lipidmaps:LMPK12120522 YVGQVBTVRWWNNS-UHFFFAOYSA-N MNXM25177 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C101H177N4O45 -1 2167.4864 InChI=1S/C101H178N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(119)105-58(59(116)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-135-95-81(129)79(127)86(66(51-111)142-95)144-98-82(130)90(74(122)62(47-107)138-98)147-93-70(103-56(5)114)77(125)85(65(50-110)140-93)143-97-83(131)91(75(123)63(48-108)137-97)148-94-71(104-57(6)115)89(87(67(52-112)141-94)145-96-80(128)78(126)72(120)54(3)136-96)146-99-84(132)92(76(124)64(49-109)139-99)150-101(100(133)134)45-60(117)69(102-55(4)113)88(149-101)73(121)61(118)46-106/h21-22,41,43,54,58-67,69-99,106-112,116-118,120-132H,7-20,23-40,42,44-53H2,1-6H3,(H,102,113)(H,103,114)(H,104,115)(H,105,119)(H,133,134)/p-1/b22-21-,43-41+/t54?,58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,69+,70?,71?,72+,73+,74-,75-,76-,77+,78?,79+,80-,81?,82?,83?,84?,85+,86+,87+,88?,89+,90-,91-,92-,93-,94-,95+,96+,97-,98-,99-,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EM08 OQZYCAZQFNXBLD-JRFDTHECSA-M MNXM25178 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C79H139N4O36 -1 1720.9547 InChI=1S/C79H140N4O36/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(93)45(83-54(96)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-108-75-64(103)63(102)68(52(39-88)112-75)115-76-65(104)71(60(99)50(37-86)110-76)117-74-57(82-44(5)92)62(101)67(51(38-87)111-74)114-77-66(105)72(69(53(40-89)113-77)116-73-56(81-43(4)91)61(100)59(98)49(36-85)109-73)119-79(78(106)107)34-47(94)55(80-42(3)90)70(118-79)58(97)48(95)35-84/h30,32,45-53,55-77,84-89,93-95,97-105H,6-29,31,33-41H2,1-5H3,(H,80,90)(H,81,91)(H,82,92)(H,83,96)(H,106,107)/p-1/b32-30+/t45-,46+,47?,48+,49?,50?,51?,52?,53?,55+,56?,57?,58+,59-,60-,61+,62+,63+,64?,65?,66?,67+,68+,69-,70?,71-,72+,73-,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FI01 LTBAZGCIQCOUQT-YAOHSOCMSA-M MNXM25179 5,7-Dihydroxy-3,8-dimethoxy-4'-prenyloxyflavone C22H21O7 -1 397.3985 InChI=1S/C22H22O7/c1-12(2)9-10-28-14-7-5-13(6-8-14)19-22(27-4)18(25)17-15(23)11-16(24)20(26-3)21(17)29-19/h5-9,11,23-24H,10H2,1-4H3/p-1 COc1c([O-])cc(O)c2c1oc(-c1ccc(OCC=C(C)C)cc1)c(OC)c2=O lipidmaps:LMPK12113144 LDRUYSCHJOJOIO-UHFFFAOYSA-M MNXM25180 Fucalpha1-2Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C94H164N4O43 -2 2038.3101 InChI=1S/C94H166N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(112)98-54(55(108)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-128-87-77(122)75(120)79(62(47-103)132-87)134-89-78(123)84(141-94(92(126)127)42-57(110)66(96-52(5)106)83(140-94)72(117)61(46-102)138-93(91(124)125)41-56(109)65(95-51(4)105)82(139-93)69(114)58(111)43-99)80(63(48-104)133-89)135-86-67(97-53(6)107)81(71(116)60(45-101)130-86)136-90-85(74(119)70(115)59(44-100)131-90)137-88-76(121)73(118)68(113)50(3)129-88/h37,39,50,54-63,65-90,99-104,108-111,113-123H,7-36,38,40-49H2,1-6H3,(H,95,105)(H,96,106)(H,97,107)(H,98,112)(H,124,125)(H,126,127)/p-2/b39-37+/t50?,54-,55+,56?,57?,58+,59?,60?,61+,62?,63?,65+,66+,67?,68+,69+,70-,71-,72+,73?,74-,75+,76-,77?,78?,79+,80-,81+,82?,83?,84+,85?,86-,87+,88+,89-,90-,93+,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BI04 FGDCEDCSYKQXKE-DNRCSXGYSA-L MNXM25181 2-oxo-heptadecanoic acid C17H31O3 -1 283.4268 InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(18)17(19)20/h2-15H2,1H3,(H,19,20)/p-1 CCCCCCCCCCCCCCCC(=O)C([O-])=O lipidmaps:LMFA01060108 QPDMNFFZLIUVIV-UHFFFAOYSA-M MNXM25182 19-methyl-eicosanoic acid C21H41O2 -1 325.5496 InChI=1S/C21H42O2/c1-20(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21(22)23/h20H,3-19H2,1-2H3,(H,22,23)/p-1 CC(C)CCCCCCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01020223 BDGYZTCVQAZQFG-UHFFFAOYSA-M MNXM25183 5-methyl-hexanoic acid C7H13O2 -1 129.1775 InChI=1S/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1 CC(C)CCCC([O-])=O lipidmaps:LMFA01020083 MHPUGCYGQWGLJL-UHFFFAOYSA-M MNXM25184 4',5'-Dihydroxy-7-methoxy-5,2'-oxido-4-phenylcoumarin C16H10O6 0 298.247 InChI=1S/C16H10O6/c1-20-7-2-13-16-9(5-15(19)22-14(16)3-7)8-4-10(17)11(18)6-12(8)21-13/h2-6,17-18H,1H3 COc1cc2oc3cc(O)c(O)cc3c3cc(=O)oc(c1)c23 lipidmaps:LMPK12100059 KOCNWAKMXCTCIO-UHFFFAOYSA-N MNXM25185 GalNAcalpha1-3GalNAcbeta1-3(Galbeta1-3GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C86H154N4O38 0 1852.147 InChI=1S/C86H154N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(102)90-49(50(101)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-115-83-71(112)68(109)74(55(42-95)120-83)123-85-72(113)69(110)75(56(43-96)121-85)124-86-73(114)79(128-82-60(88-47(4)99)77(64(105)53(40-93)118-82)126-80-59(87-46(3)98)66(107)62(103)51(38-91)116-80)76(57(44-97)122-86)125-81-61(89-48(5)100)78(65(106)54(41-94)117-81)127-84-70(111)67(108)63(104)52(39-92)119-84/h34,36,49-57,59-86,91-97,101,103-114H,6-33,35,37-45H2,1-5H3,(H,87,98)(H,88,99)(H,89,100)(H,90,102)/b36-34+/t49-,50+,51?,52?,53?,54?,55?,56?,57?,59?,60?,61?,62-,63-,64-,65-,66+,67-,68+,69+,70?,71?,72?,73?,74+,75-,76-,77+,78+,79+,80+,81-,82-,83+,84-,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AT03 JATZDPGJTCDPQC-OIGHQJNJSA-N MNXM25186 Galbeta1-3(NeuAcalpha2-8NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601GM00 MNXM25187 5-Hydroxy-7,4'-dimethoxy-6,8-di-C-prenylflavanone 5-O-galactoside C25H30O10 0 490.4997 InChI=1S/C25H30O10/c1-11-22(32-4)12(2)24(35-25-21(30)20(29)19(28)17(10-26)34-25)18-15(27)9-16(33-23(11)18)13-5-7-14(31-3)8-6-13/h5-8,16-17,19-21,25-26,28-30H,9-10H2,1-4H3 COc1ccc(cc1)C1CC(=O)c2c(OC3OC(CO)C(O)C(O)C3O)c(C)c(OC)c(C)c2O1 lipidmaps:LMPK12140572 AQXMPPOEJPDCFL-UHFFFAOYSA-N MNXM25189 NeuAcalpha2-3GalNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C89H157N4O36 -1 1859.2046 InChI=1S/C89H158N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(106)93-55(56(103)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-118-85-74(113)73(112)78(63(50-99)123-85)125-87-75(114)81(70(109)60(47-96)121-87)126-83-66(91-53(4)101)72(111)77(62(49-98)122-83)124-86-76(115)82(71(110)61(48-97)120-86)127-84-67(92-54(5)102)80(69(108)59(46-95)119-84)129-89(88(116)117)44-57(104)65(90-52(3)100)79(128-89)68(107)58(105)45-94/h20-21,40,42,55-63,65-87,94-99,103-105,107-115H,6-19,22-39,41,43-51H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,116,117)/p-1/b21-20-,42-40+/t55-,56+,57?,58+,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70-,71-,72+,73+,74?,75?,76?,77+,78+,79?,80+,81-,82-,83-,84-,85+,86-,87-,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FX08 IRZVKSZIKYUERE-PWMASPRBSA-M MNXM25190 GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C90H160N2O48 0 2038.218 InChI=1S/C90H160N2O48/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-44(103)43(92-54(104)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)41-123-83-66(115)64(113)74(52(39-100)131-83)133-84-67(116)65(114)75(53(40-101)132-84)134-85-69(118)77(58(107)47(34-95)125-85)136-87-71(120)79(60(109)49(36-97)127-87)138-89-73(122)81(62(111)51(38-99)129-89)140-90-72(121)80(61(110)50(37-98)130-90)139-88-70(119)78(59(108)48(35-96)128-88)137-86-68(117)76(57(106)46(33-94)126-86)135-82-55(91-42(3)102)63(112)56(105)45(32-93)124-82/h28,30,43-53,55-90,93-101,103,105-122H,4-27,29,31-41H2,1-3H3,(H,91,102)(H,92,104)/b30-28+/t43-,44+,45?,46?,47?,48?,49?,50?,51?,52?,53?,55?,56-,57-,58-,59-,60-,61-,62-,63+,64+,65+,66?,67?,68?,69?,70?,71?,72?,73?,74+,75-,76-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86+,87+,88+,89+,90+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9NC(C)=O)C8O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AZ01 RNWSBWWXMPFQSJ-JSNYMKOBSA-N MNXM25191 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601GP00 MNXM25193 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galx1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6}Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C115H202N5O55 -1 2534.8354 InChI=1S/C115H203N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(136)120-62(63(133)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-156-108-93(151)90(148)99(72(54-128)165-108)169-111-94(152)101(82(140)66(48-122)159-111)171-106-77(118-60(6)131)86(144)96(70(52-126)163-106)167-110-92(150)89(147)81(139)73(166-110)56-157-105-76(117-59(5)130)85(143)98(69(51-125)162-105)170-113-104(173-109-91(149)88(146)79(137)57(3)158-109)103(84(142)68(50-124)161-113)172-107-78(119-61(7)132)87(145)97(71(53-127)164-107)168-112-95(153)102(83(141)67(49-123)160-112)175-115(114(154)155)46-64(134)75(116-58(4)129)100(174-115)80(138)65(135)47-121/h42,44,57,62-73,75-113,121-128,133-135,137-153H,8-41,43,45-56H2,1-7H3,(H,116,129)(H,117,130)(H,118,131)(H,119,132)(H,120,136)(H,154,155)/p-1/b44-42+/t57?,62-,63+,64?,65+,66?,67?,68?,69?,70?,71?,72?,73?,75+,76?,77?,78?,79+,80+,81-,82-,83-,84-,85+,86+,87+,88?,89-,90+,91-,92?,93?,94?,95?,96+,97+,98+,99+,100?,101-,102-,103-,104?,105+,106-,107-,108+,109+,110-,111-,112-,113-,115-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FC06 BHEBTJVRDIPIGY-XAMWYWLXSA-M MNXM25194 2'-Hydroxy-5',6'-dimethoxy-3,4-methylenedioxyfurano[2'',3'':4',3'] dihydrochalcone C20H18O7 0 370.3527 InChI=1S/C20H18O7/c1-23-19-16(17(22)12-7-8-25-18(12)20(19)24-2)13(21)5-3-11-4-6-14-15(9-11)27-10-26-14/h4,6-9,22H,3,5,10H2,1-2H3 COc1c(OC)c2occc2c(O)c1C(=O)CCc1ccc2OCOc2c1 lipidmaps:LMPK12120561 VNTLKSDVRKGNNM-UHFFFAOYSA-N MNXM25195 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0504AP00 MNXM25196 NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta1-6(GalNAcbeta1-3Galalpha1-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C95H166N5O46 -1 2114.341 InChI=1S/C95H167N5O46/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(115)100-51(52(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-131-90-76(125)75(124)81(59(43-106)137-90)141-92-78(127)85(144-91-77(126)84(70(119)57(41-104)135-91)143-89-65(98-49(5)110)73(122)69(118)56(40-103)134-89)71(120)61(139-92)46-132-87-66(99-50(6)111)74(123)80(58(42-105)136-87)140-93-79(128)86(82(60(44-107)138-93)142-88-64(97-48(4)109)72(121)68(117)55(39-102)133-88)146-95(94(129)130)37-53(113)63(96-47(3)108)83(145-95)67(116)54(114)38-101/h33,35,51-61,63-93,101-107,112-114,116-128H,7-32,34,36-46H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,115)(H,129,130)/p-1/b35-33+/t51-,52+,53?,54+,55?,56?,57?,58?,59?,60?,61?,63+,64?,65?,66?,67+,68-,69-,70-,71-,72+,73+,74+,75+,76?,77?,78?,79?,80+,81+,82-,83?,84-,85-,86+,87+,88-,89-,90+,91-,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GX02 DVGZYKOEZYYPIT-OGGPJZJUSA-M MNXM25197 2S-aminohexadecanoic acid C16H33NO2 0 271.4387 InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14,17H2,1H3,(H,18,19)/t15-/m0/s1 CCCCCCCCCCCCCC[C@H]([NH3+])C([O-])=O lipidmaps:LMFA01100017 XELWBYCKQCNAGY-HNNXBMFYSA-N MNXM25198 1-tetradecanyl-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine C42H80NO6P 0 726.0615 InChI=1S/C42H80NO6P/c1-5-6-7-8-9-10-11-12-13-15-18-21-29-46-33-36(34-49-50(44,45)48-31-28-43(2,3)4)47-30-22-19-16-14-17-20-23-35-24-25-39-40(32-35)42-38-27-26-37(38)41(39)42/h35-42H,5-34H2,1-4H3/t35?,36-,37?,38?,39?,40?,41?,42?/m1/s1 [H][C@@](COCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGP01040094 MUSFKPDYXFFNIK-WVFZDJPZSA-N MNXM25199 21-methyl-docosanoic acid C23H45O2 -1 353.6027 InChI=1S/C23H46O2/c1-22(2)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23(24)25/h22H,3-21H2,1-2H3,(H,24,25)/p-1 CC(C)CCCCCCCCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01020230 BQKXBLINRIKSGC-UHFFFAOYSA-M MNXM25200 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C116H204N4O55 0 2534.8548 InChI=1S/C116H204N4O55/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-72(133)120-62(63(132)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)55-154-109-92(150)87(145)96(68(51-125)165-109)166-114-93(151)103(80(138)65(48-122)159-114)173-107-74(118-60(7)130)101(171-111-89(147)84(142)77(135)57(4)156-111)98(70(53-127)163-107)168-116-95(153)105(82(140)67(50-124)161-116)175-108-75(119-61(8)131)102(172-112-90(148)85(143)78(136)58(5)157-112)99(71(54-128)164-108)169-115-94(152)104(81(139)66(49-123)160-115)174-106-73(117-59(6)129)100(170-110-88(146)83(141)76(134)56(3)155-110)97(69(52-126)162-106)167-113-91(149)86(144)79(137)64(47-121)158-113/h23-24,43,45,56-58,62-71,73-116,121-128,132,134-153H,9-22,25-42,44,46-55H2,1-8H3,(H,117,129)(H,118,130)(H,119,131)(H,120,133)/b24-23-,45-43+/t56?,57?,58?,62-,63+,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76+,77+,78+,79-,80-,81-,82-,83?,84?,85?,86-,87+,88-,89-,90-,91?,92?,93?,94?,95?,96+,97+,98+,99+,100+,101+,102+,103-,104-,105-,106-,107-,108-,109+,110+,111+,112+,113-,114-,115-,116-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BB08 NFIWZNOPYDDOND-JYPYZSAZSA-N MNXM25201 GalNAcbeta1-3(Fucalpha2-3Galbeta1-3GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C82H147N3O37 0 1767.0425 InChI=1S/C82H147N3O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(95)85-46(47(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-109-79-65(104)63(102)69(51(39-89)114-79)118-80-66(105)64(103)70(52(40-90)115-80)119-82-68(107)74(122-77-55(83-44(4)92)61(100)58(97)48(36-86)111-77)71(53(41-91)116-82)120-78-56(84-45(5)93)72(59(98)49(37-87)112-78)121-81-67(106)73(60(99)50(38-88)113-81)117-75-62(101)57(96)43(3)110-76(75)108/h32,34,43,46-53,55-82,86-91,94,96-108H,6-31,33,35-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,95)/b34-32+/t43?,46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57+,58-,59-,60-,61+,62?,63+,64+,65?,66?,67?,68?,69+,70-,71-,72+,73-,74+,75-,76+,77-,78-,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BN02 NCUKWORLQJOFFJ-AJUGBFPZSA-N MNXM25202 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C86H153N3O41 0 1885.1305 InChI=1S/C86H153N3O41/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-47(98)46(89-54(99)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-115-81-69(112)66(109)73(52(39-94)123-81)124-84-70(113)77(61(104)49(36-91)118-84)129-80-56(88-45(6)97)75(74(53(40-95)122-80)126-82-67(110)63(106)57(100)42(3)116-82)127-85-71(114)76(60(103)50(37-92)119-85)128-79-55(87-44(5)96)62(105)72(51(38-93)121-79)125-86-78(65(108)59(102)48(35-90)120-86)130-83-68(111)64(107)58(101)43(4)117-83/h31,33,42-43,46-53,55-86,90-95,98,100-114H,7-30,32,34-41H2,1-6H3,(H,87,96)(H,88,97)(H,89,99)/b33-31+/t42?,43?,46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57+,58+,59-,60-,61-,62+,63?,64?,65-,66+,67-,68-,69?,70?,71?,72+,73+,74+,75+,76-,77-,78?,79-,80-,81+,82+,83+,84-,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AT01 PMMGDGYQYLNXHS-DZEWOUQESA-N MNXM25203 Delphinidin 3-sambubioside-5-glucoside C32H38O21 0 758.6315 InChI=1S/C32H38O21/c33-6-18-22(41)24(43)27(46)31(51-18)49-16-4-10(35)3-15-11(16)5-17(28(48-15)9-1-12(36)20(39)13(37)2-9)50-32-29(25(44)23(42)19(7-34)52-32)53-30-26(45)21(40)14(38)8-47-30/h1-5,14,18-19,21-27,29-34,38,40-46H,6-8H2,(H3-,35,36,37,39)/t14-,18?,19?,21?,22-,23-,24+,25?,26-,27?,29?,30+,31-,32-/m1/s1 OCC1O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4OC(CO)[C@@H](O)C(O)C4O[C@@H]4OC[C@@H](O)C(O)[C@H]4O)cc23)-c2cc(O)c(O)c(O)c2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010286 SVKUZBZQDMYGEP-CKDUDTLSSA-N MNXM25204 Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C102H182N4O47 0 2216.5351 InChI=1S/C102H182N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(119)106-56(57(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-136-97-82(132)79(129)88(64(49-113)145-97)148-101-83(133)91(72(122)59(44-108)140-101)151-95-68(104-54(5)116)76(126)87(63(48-112)143-95)147-100-84(134)93(74(124)60(45-109)139-100)153-96-69(105-55(6)117)90(150-98-80(130)77(127)70(120)52(3)137-98)89(65(50-114)144-96)149-102-85(135)92(73(123)61(46-110)141-102)152-94-67(103-53(4)115)75(125)86(62(47-111)142-94)146-99-81(131)78(128)71(121)58(43-107)138-99/h39,41,52,56-65,67-102,107-114,118,120-135H,7-38,40,42-51H2,1-6H3,(H,103,115)(H,104,116)(H,105,117)(H,106,119)/b41-39+/t52?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70+,71-,72-,73-,74-,75+,76+,77?,78-,79+,80-,81?,82?,83?,84?,85?,86+,87+,88+,89+,90+,91-,92-,93-,94-,95-,96-,97+,98+,99-,100-,101-,102-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BI05 TZKMSPXOQRUIKI-JLYLECBTSA-N MNXM25205 NeuAcalpha2-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C73H130N3O31 -1 1545.8153 InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-60(93)58(91)63(50(39-80)101-69)103-70-61(94)59(92)64(51(40-81)102-70)104-71-62(95)67(57(90)49(38-79)100-71)105-68-54(75-43(4)83)66(56(89)48(37-78)99-68)107-73(72(96)97)35-46(85)53(74-42(3)82)65(106-73)55(88)47(86)36-77/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/p-1/b33-31+/t44-,45+,46?,47+,48?,49?,50?,51?,53+,54?,55+,56-,57-,58+,59+,60?,61?,62?,63+,64-,65?,66+,67-,68-,69+,70-,71-,73-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AH02 FFRWLAFGONKBOP-HBFRJHMOSA-M MNXM25206 Galbeta1-3GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0504AL00 MNXM25207 4-hexadecynoic acid C16H27O2 -1 251.3849 InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-11,14-15H2,1H3,(H,17,18)/p-1 CCCCCCCCCCCC#CCCC([O-])=O lipidmaps:LMFA01030495 RAFYBBFFLHLMJT-UHFFFAOYSA-M MNXM25208 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C97H169N4O49 -1 2175.3777 InChI=1S/C97H170N4O49/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(112)50(101-60(115)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)44-133-90-75(127)72(124)79(57(41-106)141-90)142-93-76(128)85(67(119)54(38-103)136-93)147-88-62(99-48(6)110)83(145-92-74(126)71(123)65(117)46(4)135-92)81(59(43-108)140-88)144-94-77(129)86(68(120)55(39-104)137-94)148-89-63(100-49(7)111)84(80(58(42-107)139-89)143-91-73(125)70(122)64(116)45(3)134-91)146-95-78(130)87(69(121)56(40-105)138-95)150-97(96(131)132)36-52(113)61(98-47(5)109)82(149-97)66(118)53(114)37-102/h32,34,45-46,50-59,61-95,102-108,112-114,116-130H,8-31,33,35-44H2,1-7H3,(H,98,109)(H,99,110)(H,100,111)(H,101,115)(H,131,132)/p-1/b34-32+/t45?,46?,50-,51+,52?,53+,54?,55?,56?,57?,58?,59?,61+,62?,63?,64+,65+,66+,67-,68-,69-,70?,71?,72+,73-,74-,75?,76?,77?,78?,79+,80+,81+,82?,83+,84+,85-,86-,87-,88-,89-,90+,91+,92+,93-,94-,95-,97-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EN01 SWSVWWFDYBJKAT-ACRMAUATSA-M MNXM25209 GalNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C76H139N3O28 0 1542.9202 InChI=1S/C76H139N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(88)79-49(50(87)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-98-74-65(95)64(94)69(55(45-84)103-74)105-76-67(97)71(61(91)53(43-82)101-76)107-73-58(78-48(4)86)63(93)68(54(44-83)102-73)104-75-66(96)70(60(90)52(42-81)100-75)106-72-57(77-47(3)85)62(92)59(89)51(41-80)99-72/h37,39,49-55,57-76,80-84,87,89-97H,5-36,38,40-46H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b39-37+/t49-,50+,51?,52?,53?,54?,55?,57?,58?,59-,60-,61-,62+,63+,64+,65?,66?,67?,68+,69+,70-,71-,72-,73-,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BN05 QWFVJSFEXRSKDS-IMCTZQRUSA-N MNXM25210 Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C102H180N4O47 0 2214.5192 InChI=1S/C102H180N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(119)106-56(57(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-136-97-83(133)80(130)88(65(50-114)145-97)147-101-85(135)91(74(124)61(46-110)141-101)151-94-67(103-53(4)115)76(126)86(63(48-112)143-94)146-100-84(134)90(73(123)60(45-109)140-100)150-95-68(104-54(5)116)77(127)87(64(49-113)144-95)148-102-93(153-98-81(131)78(128)70(120)52(3)137-98)92(75(125)62(47-111)142-102)152-96-69(105-55(6)117)89(72(122)59(44-108)138-96)149-99-82(132)79(129)71(121)58(43-107)139-99/h21-22,39,41,52,56-65,67-102,107-114,118,120-135H,7-20,23-38,40,42-51H2,1-6H3,(H,103,115)(H,104,116)(H,105,117)(H,106,119)/b22-21-,41-39+/t52?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70+,71-,72-,73-,74-,75-,76+,77+,78?,79-,80+,81-,82?,83?,84?,85?,86+,87+,88+,89+,90-,91-,92-,93?,94-,95-,96+,97+,98+,99-,100-,101-,102-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AW07 QFFJYIURPHPRRS-KCGJOKQZSA-N MNXM25211 5E-Tetradecen-1-ol C14H28O 0 212.3715 InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h9-10,15H,2-8,11-14H2,1H3/b10-9+ CCCCCCCC\C=C\CCCCO lipidmaps:LMFA05000175 ZYTGEAXLNDKCTI-MDZDMXLPSA-N MNXM25212 Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601CM00 MNXM25213 alpha,4,2'-Trihydroxy-4-O-geranyldihydrochalcone C24H28O5 0 396.4761 InChI=1S/C24H28O5/c1-16(2)4-5-17(3)12-13-29-20-10-11-21(22(26)15-20)24(28)23(27)14-18-6-8-19(25)9-7-18/h4,6-12,15,23,25-27H,5,13-14H2,1-3H3/b17-12+ CC(C)=CC\C(C)=C\COc1ccc(C(=O)C(O)Cc2ccc(O)cc2)c(O)c1 lipidmaps:LMPK12120572 VDTQLOASZLCFCY-SFQUDFHCSA-N MNXM25214 3',4'-Dihydroxyflavone 4'-glucoside C21H20O9 0 416.3781 InChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)29-15-6-5-10(7-13(15)24)16-8-12(23)11-3-1-2-4-14(11)28-16/h1-8,17-22,24-27H,9H2/t17?,18-,19?,20?,21-/m1/s1 OCC1O[C@@H](Oc2ccc(cc2O)-c2cc(=O)c3ccccc3o2)C(O)C(O)[C@@H]1O lipidmaps:LMPK12110108 MFAATNHOXKDGNK-UCYAAXKESA-N MNXM25215 6-Hydroxy-7-methyl-3',4',5'-trimethoxyaurone 4-O-rhamnoside C25H28O11 0 504.4832 InChI=1S/C25H28O11/c1-10-13(26)9-14(36-25-22(30)21(29)19(27)11(2)34-25)18-20(28)15(35-23(10)18)6-12-7-16(31-3)24(33-5)17(8-12)32-4/h6-9,11,19,21-22,25-27,29-30H,1-5H3/b15-6+/t11?,19-,21?,22-,25-/m0/s1 COc1cc(\C=C2\Oc3c(C2=O)c(O[C@@H]2OC(C)[C@H](O)C(O)[C@@H]2O)cc(O)c3C)cc(OC)c1OC lipidmaps:LMPK12130046 ZFYBKKDWUKPQDX-PXAHRWAASA-N MNXM25216 Galalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C122H213N5O63 0 2757.9923 InChI=1S/C122H213N5O63/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-74(144)127-60(61(143)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)54-167-115-95(161)92(158)105(72(53-138)179-115)185-121-97(163)107(82(148)65(46-131)174-121)187-113-77(125-58(5)141)89(155)104(71(52-137)177-113)184-122-100(166)110(85(151)73(180-122)55-168-111-75(123-56(3)139)86(152)101(68(49-134)175-111)181-119-98(164)108(83(149)66(47-132)172-119)189-116-93(159)90(156)79(145)62(43-128)169-116)188-114-78(126-59(6)142)88(154)102(70(51-136)178-114)182-118-96(162)106(81(147)64(45-130)171-118)186-112-76(124-57(4)140)87(153)103(69(50-135)176-112)183-120-99(165)109(84(150)67(48-133)173-120)190-117-94(160)91(157)80(146)63(44-129)170-117/h21-22,39,41,60-73,75-122,128-138,143,145-166H,7-20,23-38,40,42-55H2,1-6H3,(H,123,139)(H,124,140)(H,125,141)(H,126,142)(H,127,144)/b22-21-,41-39+/t60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,75?,76?,77?,78?,79-,80-,81-,82-,83-,84-,85-,86+,87+,88+,89+,90-,91-,92+,93?,94?,95?,96?,97?,98?,99?,100?,101+,102+,103+,104+,105+,106-,107-,108-,109-,110-,111+,112-,113-,114-,115+,116-,117+,118-,119-,120-,121-,122-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BR07 ZIRIFKMTSQYURZ-DRVZSIEPSA-N MNXM25218 Fucalpha1-2Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C87H156N3O35 -1 1804.1692 InChI=1S/C87H157N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(101)90-54(55(98)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-114-82-73(110)71(108)75(60(48-94)118-82)120-84-74(111)79(125-87(86(112)113)44-56(99)63(88-52(4)96)78(124-87)66(103)57(100)45-91)76(61(49-95)119-84)121-81-64(89-53(5)97)77(68(105)59(47-93)116-81)122-85-80(70(107)67(104)58(46-92)117-85)123-83-72(109)69(106)65(102)51(3)115-83/h40,42,51,54-61,63-85,91-95,98-100,102-111H,6-39,41,43-50H2,1-5H3,(H,88,96)(H,89,97)(H,90,101)(H,112,113)/p-1/b42-40+/t51?,54-,55+,56?,57+,58?,59?,60?,61?,63+,64?,65+,66+,67-,68-,69?,70-,71+,72-,73?,74?,75+,76-,77+,78?,79+,80?,81-,82+,83+,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BD06 ONKJACFSSBYSPS-JCVQOXNHSA-M MNXM25219 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C88H158N4O38 0 1880.2001 InChI=1S/C88H158N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(103)92-51(52(102)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-117-85-74(114)72(112)78(58(45-98)124-85)127-88-76(116)81(68(108)59(125-88)47-118-82-62(90-49(4)100)70(110)77(57(44-97)123-82)126-86-73(113)71(111)65(105)54(41-94)121-86)130-87-75(115)80(67(107)56(43-96)122-87)129-84-63(91-50(5)101)79(66(106)55(42-95)120-84)128-83-61(89-48(3)99)69(109)64(104)53(40-93)119-83/h36,38,51-59,61-88,93-98,102,104-116H,6-35,37,39-47H2,1-5H3,(H,89,99)(H,90,100)(H,91,101)(H,92,103)/b38-36+/t51-,52+,53?,54?,55?,56?,57?,58?,59?,61?,62?,63?,64-,65-,66-,67-,68-,69+,70+,71-,72+,73?,74?,75?,76?,77+,78+,79+,80-,81-,82+,83+,84-,85+,86-,87+,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AI04 GQYZGRICYXYELO-WRBFBLGKSA-N MNXM25220 5-Hydroxy-7,4'-dimethoxyflavone 6,8-di-C-arabinopyranoside C27H29O13 -1 561.5119 InChI=1S/C27H30O13/c1-36-11-5-3-10(4-6-11)15-7-12(28)16-21(33)17(26-22(34)19(31)13(29)8-38-26)24(37-2)18(25(16)40-15)27-23(35)20(32)14(30)9-39-27/h3-7,13-14,19-20,22-23,26-27,29-35H,8-9H2,1-2H3/p-1/t13-,14-,19-,20-,22?,23?,26-,27-/m0/s1 COc1ccc(cc1)-c1cc(=O)c2c([O-])c([C@@H]3OC[C@H](O)[C@H](O)C3O)c(OC)c([C@@H]3OC[C@H](O)[C@H](O)C3O)c2o1 lipidmaps:LMPK12111021 TYUPOCDEQAAAMI-HPPQJPEASA-M MNXM25222 5,7,8-Trihydroxy-3,6-dimethoxyflavone C17H13O7 -1 329.2815 InChI=1S/C17H14O7/c1-22-16-10(18)9-11(19)17(23-2)14(8-6-4-3-5-7-8)24-15(9)12(20)13(16)21/h3-7,18,20-21H,1-2H3/p-1 COc1c([O-])c(O)c2oc(-c3ccccc3)c(OC)c(=O)c2c1O lipidmaps:LMPK12113299 CCHPJCPXKXVLAS-UHFFFAOYSA-M MNXM25223 3alpha,7alpha,12beta-Trihydroxy-11-oxo-5beta-cholan-24-oic Acid C24H37O6 -1 421.5475 InChI=1S/C24H38O6/c1-12(4-7-18(27)28)15-5-6-16-19-17(26)11-13-10-14(25)8-9-23(13,2)20(19)21(29)22(30)24(15,16)3/h12-17,19-20,22,25-26,30H,4-11H2,1-3H3,(H,27,28)/p-1/t12-,13+,14-,15-,16+,17-,19-,20-,22-,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C(=O)[C@@H](O)[C@]12C lipidmaps:LMST04010383 NFUGHCZEBXGBJM-MFPCWVPUSA-M MNXM25224 Fucalpha1-2Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C82H148N2O32 0 1674.0467 InChI=1S/C82H148N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(92)84-51(52(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-105-78-69(102)66(99)72(56(46-88)110-78)112-80-70(103)67(100)73(57(47-89)111-80)113-81-71(104)75(63(96)55(45-87)108-81)115-77-59(83-50(4)90)74(62(95)54(44-86)107-77)114-82-76(65(98)61(94)53(43-85)109-82)116-79-68(101)64(97)60(93)49(3)106-79/h19-20,39,41,49,51-57,59-82,85-89,91,93-104H,5-18,21-38,40,42-48H2,1-4H3,(H,83,90)(H,84,92)/b20-19-,41-39+/t49?,51-,52+,53?,54?,55?,56?,57?,59?,60+,61-,62-,63-,64?,65-,66+,67+,68-,69?,70?,71?,72+,73-,74+,75-,76?,77-,78+,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AI08 ZMLQPJQDIUTOHN-DUZGGONYSA-N MNXM25226 7-Methoxy-3,6,3',4'-tetrahydroxyflavone C16H12O7 0 316.2623 InChI=1S/C16H12O7/c1-22-13-6-12-8(5-11(13)19)14(20)15(21)16(23-12)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 COc1cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2cc1O lipidmaps:LMPK12111595 DZMMKNCBWCZLDC-UHFFFAOYSA-N MNXM25227 7-Prenyloxy-3'-hydroxy-4'-methoxyisoflavone C21H20O5 0 352.3805 InChI=1S/C21H20O5/c1-13(2)8-9-25-15-5-6-16-20(11-15)26-12-17(21(16)23)14-4-7-19(24-3)18(22)10-14/h4-8,10-12,22H,9H2,1-3H3 COc1ccc(cc1O)-c1coc2cc(OCC=C(C)C)ccc2c1=O lipidmaps:LMPK12050050 BGBPWPNAHAYZRE-UHFFFAOYSA-N MNXM25228 Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-6(Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C126H219N5O71 0 2940.078 InChI=1S/C126H219N5O71/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-57(147)56(131-70(148)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)48-175-117-97(171)92(166)105(68(47-142)189-117)193-123-99(173)107(80(154)61(40-135)182-123)197-114-72(128-53(6)144)86(160)102(66(45-140)186-114)192-124-100(174)108(83(157)69(190-124)49-176-113-71(127-52(5)143)84(158)103(64(43-138)185-113)194-125-111(201-118-93(167)88(162)75(149)50(3)177-118)109(81(155)62(41-136)183-125)199-120-95(169)90(164)77(151)58(37-132)179-120)198-116-73(129-54(7)145)85(159)101(65(44-139)187-116)191-122-98(172)106(79(153)60(39-134)181-122)196-115-74(130-55(8)146)87(161)104(67(46-141)188-115)195-126-112(202-119-94(168)89(163)76(150)51(4)178-119)110(82(156)63(42-137)184-126)200-121-96(170)91(165)78(152)59(38-133)180-121/h33,35,50-51,56-69,71-126,132-142,147,149-174H,9-32,34,36-49H2,1-8H3,(H,127,143)(H,128,144)(H,129,145)(H,130,146)(H,131,148)/b35-33+/t50?,51?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75+,76+,77-,78-,79-,80-,81-,82-,83-,84+,85+,86+,87+,88?,89?,90-,91-,92+,93-,94-,95?,96?,97?,98?,99?,100?,101+,102+,103+,104+,105+,106-,107-,108-,109-,110-,111?,112?,113+,114-,115-,116-,117+,118+,119+,120-,121-,122-,123-,124-,125-,126-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EP01 XFFGHXWAFWNLNS-MIHIOCNGSA-N MNXM25229 4-ethyl-2-methyl-2-octenoic acid C11H19O2 -1 183.2679 InChI=1S/C11H20O2/c1-4-6-7-10(5-2)8-9(3)11(12)13/h8,10H,4-7H2,1-3H3,(H,12,13)/p-1/b9-8+ CCCCC(CC)\C=C(/C)C([O-])=O lipidmaps:LMFA01020131 IELNITCVUCUISP-CMDGGOBGSA-M MNXM25230 5-oxo-heneicosanoic acid C21H39O3 -1 339.5331 InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-16-19-21(23)24/h2-19H2,1H3,(H,23,24)/p-1 CCCCCCCCCCCCCCCCC(=O)CCCC([O-])=O lipidmaps:LMFA01060138 RHPGVYZZXIMNOE-UHFFFAOYSA-M MNXM25231 Cyanidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside] C57H62O32 0 1259.083 InChI=1S/C57H62O32/c58-17-35-41(68)45(72)49(76)54(85-35)82-32-15-24(60)14-31-25(32)16-34(52(81-31)23-5-8-27(62)30(65)13-23)84-57-53(48(75)44(71)38(88-57)20-80-39(66)9-3-21-1-6-26(61)29(64)11-21)89-56-51(78)47(74)43(70)37(87-56)19-79-40(67)10-4-22-2-7-28(63)33(12-22)83-55-50(77)46(73)42(69)36(18-59)86-55/h1-16,35-38,41-51,53-59,68-78H,17-20H2,(H5-,60,61,62,63,64,65,66,67)/t35?,36-,37-,38?,41-,42-,43-,44-,45+,46?,47?,48+,49?,50?,51?,53?,54-,55-,56+,57-/m1/s1 OC[C@H]1O[C@@H](Oc2cc(\C=C\C(=O)OC[C@H]3O[C@@H](OC4[C@@H](O)[C@H](O)C(COC(=O)\C=C\c5ccc(O)c(O)c5)O[C@H]4Oc4cc5c(O[C@@H]6OC(CO)[C@@H](O)[C@H](O)C6O)cc([O-])cc5[o+]c4-c4ccc(O)c(O)c4)C(O)C(O)[C@@H]3O)ccc2O)C(O)C(O)[C@@H]1O lipidmaps:LMPK12010211 KRHKFNLZGHDXCP-AZJKPKAASA-N MNXM25232 (20S)-3beta-Hydroxychol-5-en-24-oic Acid C24H37O3 -1 373.5493 InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/p-1/t15-,17-,18-,19+,20-,21-,23-,24+/m0/s1 [H][C@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010322 HIAJCGFYHIANNA-WDWFXKRRSA-M MNXM25233 Pelargonidin 3-(6-malonylglucoside)-7-glucoside C30H31O18 -1 679.5569 InChI=1S/C30H32O18/c31-9-18-22(37)24(39)26(41)29(47-18)44-13-5-15(33)14-7-17(28(45-16(14)6-13)11-1-3-12(32)4-2-11)46-30-27(42)25(40)23(38)19(48-30)10-43-21(36)8-20(34)35/h1-7,18-19,22-27,29-31,37-42H,8-10H2,(H2-,32,33,34,35)/p-1/t18?,19?,22-,23-,24+,25+,26?,27?,29-,30-/m1/s1 OCC1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4OC(COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)C4O)c([o+]c3c2)-c2ccc(O)cc2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010084 FWXROQWVMFXBGG-BENQLBHSSA-M MNXM25234 Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4(NeuGcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C101H174N5O48 -3 2226.4686 InChI=1S/C101H177N5O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-69(123)105-57(58(117)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)52-141-93-83(133)81(131)85(66(49-111)144-93)147-95-84(134)91(154-101(98(139)140)44-60(119)72(103-55(4)115)90(153-101)78(128)65(48-110)150-100(97(137)138)43-61(120)73(106-70(124)51-113)89(152-100)76(126)63(122)46-108)86(67(50-112)145-95)148-92-74(104-56(5)116)87(149-94-82(132)80(130)77(127)64(47-109)143-94)79(129)68(146-92)53-142-99(96(135)136)42-59(118)71(102-54(3)114)88(151-99)75(125)62(121)45-107/h38,40,57-68,71-95,107-113,117-122,125-134H,6-37,39,41-53H2,1-5H3,(H,102,114)(H,103,115)(H,104,116)(H,105,123)(H,106,124)(H,135,136)(H,137,138)(H,139,140)/p-3/b40-38+/t57-,58+,59?,60?,61?,62+,63+,64?,65+,66?,67?,68?,71+,72+,73+,74?,75+,76+,77-,78+,79-,80-,81+,82?,83?,84?,85+,86-,87+,88?,89?,90?,91+,92-,93+,94-,95-,99+,100+,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CF05 XMJRVXBNPCWVIM-VOZGPFONSA-K MNXM25235 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C99H175N4O45 -1 2141.4491 InChI=1S/C99H176N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(117)103-56(57(114)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-133-93-79(127)77(125)83(63(48-108)139-93)141-97-82(130)90(85(65(50-110)140-97)142-91-68(101-54(5)112)75(123)72(120)60(45-105)135-91)146-95-80(128)88(73(121)61(46-106)136-95)145-92-69(102-55(6)113)87(144-94-78(126)76(124)70(118)52(3)134-94)84(64(49-109)138-92)143-96-81(129)89(74(122)62(47-107)137-96)148-99(98(131)132)43-58(115)67(100-53(4)111)86(147-99)71(119)59(116)44-104/h39,41,52,56-65,67-97,104-110,114-116,118-130H,7-38,40,42-51H2,1-6H3,(H,100,111)(H,101,112)(H,102,113)(H,103,117)(H,131,132)/p-1/b41-39+/t52?,56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,67+,68?,69?,70+,71+,72-,73-,74-,75+,76?,77+,78-,79?,80?,81?,82?,83+,84+,85-,86?,87+,88-,89-,90+,91-,92-,93+,94+,95+,96-,97-,99-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GI05 GWOWTTCVENPPPM-YCVHZLJBSA-M MNXM25236 GalNAcbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C72H131N3O28 0 1486.8138 InChI=1S/C72H131N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(84)75-45(46(83)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-94-70-61(91)59(89)64(50(40-79)98-70)100-71-62(92)60(90)65(51(41-80)99-71)101-72-63(93)67(57(87)49(39-78)97-72)103-69-54(74-44(4)82)66(56(86)48(38-77)96-69)102-68-53(73-43(3)81)58(88)55(85)47(37-76)95-68/h33,35,45-51,53-72,76-80,83,85-93H,5-32,34,36-42H2,1-4H3,(H,73,81)(H,74,82)(H,75,84)/b35-33+/t45-,46+,47?,48?,49?,50?,51?,53?,54?,55-,56-,57-,58+,59+,60+,61?,62?,63?,64+,65-,66+,67-,68-,69-,70+,71-,72-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AD03 HDYUEEBQQWLNCR-LQZAXLMISA-N MNXM25237 GalNAcbeta1-3Galalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C95H169N4O41 -1 2023.3611 InChI=1S/C95H170N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(112)99-56(57(109)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-127-90-78(121)77(120)83(64(50-105)133-90)136-92-80(123)86(138-91-79(122)85(72(115)61(47-102)130-91)137-89-68(97-54(4)107)75(118)71(114)60(46-101)129-89)74(117)65(134-92)52-128-88-69(98-55(5)108)76(119)82(63(49-104)132-88)135-93-81(124)87(73(116)62(48-103)131-93)140-95(94(125)126)44-58(110)67(96-53(3)106)84(139-95)70(113)59(111)45-100/h40,42,56-65,67-93,100-105,109-111,113-124H,6-39,41,43-52H2,1-5H3,(H,96,106)(H,97,107)(H,98,108)(H,99,112)(H,125,126)/p-1/b42-40+/t56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,67+,68?,69?,70+,71-,72-,73-,74-,75+,76+,77+,78?,79?,80?,81?,82+,83+,84?,85-,86-,87-,88+,89-,90+,91+,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GQ06 IEEFYDWTMRCHNL-HHWWQSSXSA-M MNXM25238 5-Hydroxy-7,2'-dimethoxyflavone C17H14O5 0 298.2901 InChI=1S/C17H14O5/c1-20-10-7-12(18)17-13(19)9-15(22-16(17)8-10)11-5-3-4-6-14(11)21-2/h3-9,18H,1-2H3 COc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1OC lipidmaps:LMPK12110129 AYJUELGFLABMLR-UHFFFAOYSA-N MNXM25239 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C89H157N4O36 -1 1859.2046 InChI=1S/C89H158N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(106)93-55(56(103)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-118-85-74(113)73(112)78(62(49-98)122-85)125-86-75(114)81(70(109)60(47-96)120-86)127-84-67(92-54(5)102)72(111)77(61(48-97)121-84)124-87-76(115)82(79(63(50-99)123-87)126-83-66(91-53(4)101)71(110)69(108)59(46-95)119-83)129-89(88(116)117)44-57(104)65(90-52(3)100)80(128-89)68(107)58(105)45-94/h20-21,40,42,55-63,65-87,94-99,103-105,107-115H,6-19,22-39,41,43-51H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,116,117)/p-1/b21-20-,42-40+/t55-,56+,57?,58+,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70-,71+,72+,73+,74?,75?,76?,77+,78+,79-,80?,81-,82+,83-,84-,85+,86-,87-,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FI08 IJGQDZNYNCGSNM-FYWGLPONSA-M MNXM25240 5-Hydroxy-3,6,7,8,2',4'-hexamethoxyflavone C21H22O9 0 418.394 InChI=1S/C21H22O9/c1-24-10-7-8-11(12(9-10)25-2)16-18(26-3)14(22)13-15(23)19(27-4)21(29-6)20(28-5)17(13)30-16/h7-9,23H,1-6H3 COc1ccc(c(OC)c1)-c1oc2c(OC)c(OC)c(OC)c(O)c2c(=O)c1OC lipidmaps:LMPK12113377 PRQZCQXKEQGINA-UHFFFAOYSA-N MNXM25241 2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-6,8-dimethyl-4H-1-benzopyran-4-one C19H18O7 0 358.342 InChI=1S/C19H18O7/c1-8-14(22)13-15(23)19(25-4)18(10-5-6-11(20)12(21)7-10)26-17(13)9(2)16(8)24-3/h5-7,20-22H,1-4H3 COc1c(C)c(O)c2c(oc(-c3ccc(O)c(O)c3)c(OC)c2=O)c1C lipidmaps:LMPK12112726 XICKQNFAJAXFNI-UHFFFAOYSA-N MNXM25242 11-methyl-tetradecanoic acid C15H29O2 -1 241.3901 InChI=1S/C15H30O2/c1-3-11-14(2)12-9-7-5-4-6-8-10-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1 CCCC(C)CCCCCCCCCC([O-])=O lipidmaps:LMFA01020163 DBKQCGFTUXDXOL-UHFFFAOYSA-M MNXM25243 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C127H219N6O65 -1 2870.0995 InChI=1S/C127H220N6O65/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-78(153)133-64(65(150)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)57-175-119-97(167)95(165)106(76(55-143)186-119)190-123-99(169)111(87(157)69(48-136)179-123)194-116-81(130-61(6)147)91(161)103(73(52-140)183-116)187-121-98(168)110(86(156)68(47-135)177-121)193-115-80(129-60(5)146)92(162)104(74(53-141)182-115)188-122-100(170)113(89(159)70(49-137)178-122)196-118-83(132-63(8)149)109(192-120-96(166)94(164)84(154)58(3)176-120)107(77(56-144)185-118)191-124-101(171)112(88(158)71(50-138)180-124)195-117-82(131-62(7)148)93(163)105(75(54-142)184-117)189-125-102(172)114(90(160)72(51-139)181-125)198-127(126(173)174)45-66(151)79(128-59(4)145)108(197-127)85(155)67(152)46-134/h23-24,41,43,58,64-77,79-125,134-144,150-152,154-172H,9-22,25-40,42,44-57H2,1-8H3,(H,128,145)(H,129,146)(H,130,147)(H,131,148)(H,132,149)(H,133,153)(H,173,174)/p-1/b24-23-,43-41+/t58?,64-,65+,66?,67+,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,79+,80?,81?,82?,83?,84+,85+,86-,87-,88-,89-,90-,91+,92+,93+,94?,95+,96-,97?,98?,99?,100?,101?,102?,103+,104+,105+,106+,107+,108?,109+,110-,111-,112-,113-,114-,115-,116-,117-,118-,119+,120+,121-,122-,123-,124-,125-,127-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@@H](O[C@@H]%10OC(CO)[C@H](O)[C@H](O[C@@]%11(CC(O)[C@@H](NC(C)=O)C(O%11)[C@H](O)[C@H](O)CO)C([O-])=O)C%10O)[C@H](O)C9NC(C)=O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FL07 YEJKJAUDOJCFHS-QMIASZCRSA-M MNXM25244 3alpha,12beta-Dihydroxy-5beta-chola-7,9(11)-dien-24-oic Acid C24H35O4 -1 387.5328 InChI=1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h6,13-16,18-19,21,25-26H,4-5,7-12H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,18-,19+,21-,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])C3=CC[C@]4([H])C[C@H](O)CC[C@]4(C)C3=C[C@@H](O)[C@]12C lipidmaps:LMST04010401 MHMJDFLOHGJHIJ-JWBKYCAUSA-M MNXM25245 3,5,7-Tris(acetyloxy)-2-[4-(acetyloxy)-3-hydroxyphenyl]-4H-1-benzopyran-4-one C23H18O11 0 470.3824 InChI=1S/C23H18O11/c1-10(24)30-15-8-18(32-12(3)26)20-19(9-15)34-22(23(21(20)29)33-13(4)27)14-5-6-17(16(28)7-14)31-11(2)25/h5-9,28H,1-4H3 CC(=O)Oc1cc(OC(C)=O)c2c(c1)oc(-c1ccc(OC(C)=O)c(O)c1)c(OC(C)=O)c2=O lipidmaps:LMPK12112303 ZWYZHJDVFHNBDP-UHFFFAOYSA-N MNXM25246 5Z,9Z-hexadecadienoic acid C16H27O2 -1 251.3849 InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8,11-12H,2-6,9-10,13-15H2,1H3,(H,17,18)/p-1/b8-7-,12-11- CCCCCC\C=C/CC\C=C/CCCC([O-])=O lipidmaps:LMFA01030814 FHLHSNNZRDBQGE-MQEUWQHPSA-M MNXM25248 Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-6(Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C130H227N5O71 0 2996.1843 InChI=1S/C130H227N5O71/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-74(152)135-60(61(151)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)52-179-121-101(175)96(170)109(72(51-146)193-121)197-127-103(177)111(84(158)65(44-139)186-127)201-118-76(132-57(6)148)90(164)106(70(49-144)190-118)196-128-104(178)112(87(161)73(194-128)53-180-117-75(131-56(5)147)88(162)107(68(47-142)189-117)198-129-115(205-122-97(171)92(166)79(153)54(3)181-122)113(85(159)66(45-140)187-129)203-124-99(173)94(168)81(155)62(41-136)183-124)202-120-77(133-58(7)149)89(163)105(69(48-143)191-120)195-126-102(176)110(83(157)64(43-138)185-126)200-119-78(134-59(8)150)91(165)108(71(50-145)192-119)199-130-116(206-123-98(172)93(167)80(154)55(4)182-123)114(86(160)67(46-141)188-130)204-125-100(174)95(169)82(156)63(42-137)184-125/h37,39,54-55,60-73,75-130,136-146,151,153-178H,9-36,38,40-53H2,1-8H3,(H,131,147)(H,132,148)(H,133,149)(H,134,150)(H,135,152)/b39-37+/t54?,55?,60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,75?,76?,77?,78?,79+,80+,81-,82-,83-,84-,85-,86-,87-,88+,89+,90+,91+,92?,93?,94-,95-,96+,97-,98-,99?,100?,101?,102?,103?,104?,105+,106+,107+,108+,109+,110-,111-,112-,113-,114-,115?,116?,117+,118-,119-,120-,121+,122+,123+,124-,125-,126-,127-,128-,129-,130-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EP03 CAPLHAJPTBZCAK-ZHWLDSKFSA-N MNXM25249 2,4-octadienal C8H12O 0 124.1803 InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4+,7-6+ [H]C(=O)\C=C\C=C\CCC lipidmaps:LMFA06000034 DVVATNQISMINCX-YTXTXJHMSA-N MNXM25250 GalNAcalpha1-3GalNAcbeta1-3(GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C82H148N4O33 0 1718.0595 InChI=1S/C82H148N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(97)86-50(51(96)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-108-80-69(105)67(103)72(55(43-90)112-80)115-81-70(106)68(104)73(56(44-91)113-81)116-82-71(107)76(74(57(45-92)114-82)117-77-59(83-47(3)93)65(101)62(98)52(40-87)109-77)119-79-61(85-49(5)95)75(64(100)54(42-89)111-79)118-78-60(84-48(4)94)66(102)63(99)53(41-88)110-78/h36,38,50-57,59-82,87-92,96,98-107H,6-35,37,39-46H2,1-5H3,(H,83,93)(H,84,94)(H,85,95)(H,86,97)/b38-36+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61?,62-,63-,64-,65+,66+,67+,68+,69?,70?,71?,72+,73-,74-,75+,76+,77-,78+,79-,80+,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BB04 MZHVCPWYAKABLI-JRPHKGQXSA-N MNXM25251 Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C74H133N3O33 0 1592.8481 InChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(86)42(77-50(87)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-99-71-61(96)59(94)65(49(38-83)105-71)107-74-62(97)67(55(90)46(35-80)103-74)109-69-51(75-40(3)84)57(92)64(48(37-82)104-69)106-73-63(98)68(56(91)47(36-81)102-73)110-70-52(76-41(4)85)66(54(89)45(34-79)100-70)108-72-60(95)58(93)53(88)44(33-78)101-72/h29,31,42-49,51-74,78-83,86,88-98H,5-28,30,32-39H2,1-4H3,(H,75,84)(H,76,85)(H,77,87)/b31-29+/t42-,43+,44?,45?,46?,47?,48?,49?,51?,52?,53-,54+,55-,56-,57+,58-,59+,60?,61?,62?,63?,64+,65+,66+,67-,68-,69-,70-,71+,72-,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BG01 GIDAVQAXCHBIRA-IRAKSCDOSA-N MNXM25252 Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C116H205N5O58 0 2597.8676 InChI=1S/C116H205N5O58/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-72(137)121-59(60(136)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-158-110-92(153)89(150)101(70(52-131)169-110)175-115-94(155)103(80(141)64(46-125)164-115)177-108-75(119-57(5)134)86(147)100(69(51-130)167-108)174-116-96(157)105(82(143)71(170-116)54-159-106-73(117-55(3)132)83(144)97(66(48-127)165-106)172-114-95(156)104(81(142)65(47-126)163-114)179-112-91(152)88(149)78(139)62(44-123)161-112)178-109-76(120-58(6)135)85(146)99(68(50-129)168-109)173-113-93(154)102(79(140)63(45-124)162-113)176-107-74(118-56(4)133)84(145)98(67(49-128)166-107)171-111-90(151)87(148)77(138)61(43-122)160-111/h39,41,59-71,73-116,122-131,136,138-157H,7-38,40,42-54H2,1-6H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,137)/b41-39+/t59-,60+,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87-,88-,89+,90?,91?,92?,93?,94?,95?,96?,97+,98+,99+,100+,101+,102-,103-,104-,105-,106+,107-,108-,109-,110+,111-,112-,113-,114-,115-,116-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BQ05 ZRRVCTZSPQBDDE-OHVYZDCDSA-N MNXM25253 8Z,10E-Tetradecadien-1-ol C14H26O 0 210.3556 InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h4-7,15H,2-3,8-14H2,1H3/b5-4+,7-6- CCC\C=C\C=C/CCCCCCCO lipidmaps:LMFA05000186 IJRPUVULRFPWGC-DEQVHDEQSA-N MNXM25254 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C105H184N5O52 -1 2348.5873 InChI=1S/C105H185N5O52/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-67(126)109-55(56(123)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)50-145-99-84(139)82(137)91(65(48-118)153-99)158-101-85(140)93(75(130)60(43-113)148-101)159-97-71(107-53(4)121)79(134)89(63(46-116)151-97)156-102-86(141)94(77(132)66(154-102)51-146-96-70(106-52(3)120)78(133)88(62(45-115)150-96)155-100-83(138)81(136)74(129)59(42-112)147-100)160-98-72(108-54(5)122)80(135)90(64(47-117)152-98)157-103-87(142)95(76(131)61(44-114)149-103)162-105(104(143)144)40-57(124)69(110-68(127)49-119)92(161-105)73(128)58(125)41-111/h36,38,55-66,69-103,111-119,123-125,128-142H,6-35,37,39-51H2,1-5H3,(H,106,120)(H,107,121)(H,108,122)(H,109,126)(H,110,127)(H,143,144)/p-1/b38-36+/t55-,56+,57?,58+,59?,60?,61?,62?,63?,64?,65?,66?,69+,70?,71?,72?,73+,74-,75-,76-,77-,78+,79+,80+,81-,82+,83?,84?,85?,86?,87?,88+,89+,90+,91+,92?,93-,94-,95-,96+,97-,98-,99+,100-,101-,102-,103-,105-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(=O)CO)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EQ04 RCRKFFBFMCHTJD-CGAYPFGSSA-M MNXM25255 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C87H155N4O36 -1 1833.1673 InChI=1S/C87H156N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(104)91-53(54(101)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-116-83-72(111)71(110)76(60(47-96)120-83)123-85-74(113)80(77(61(48-97)121-85)124-81-64(89-51(4)99)69(108)67(106)57(44-93)117-81)125-82-65(90-52(5)100)70(109)75(59(46-95)119-82)122-84-73(112)79(68(107)58(45-94)118-84)127-87(86(114)115)42-55(102)63(88-50(3)98)78(126-87)66(105)56(103)43-92/h38,40,53-61,63-85,92-97,101-103,105-113H,6-37,39,41-49H2,1-5H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,114,115)/p-1/b40-38+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65?,66+,67-,68-,69+,70+,71+,72?,73?,74?,75+,76+,77-,78?,79-,80+,81-,82-,83+,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CW05 QKMXXJDFVJMRIN-CGTYGTRASA-M MNXM25256 Galbeta1-3GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C90H161N3O37 0 1877.2392 InChI=1S/C90H161N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)72(111)78(60(48-98)124-86)125-89-76(115)82(68(107)58(46-96)121-89)130-85-64(92-53(5)101)81(128-87-73(112)70(109)65(104)51(3)118-87)79(61(49-99)123-85)126-90-77(116)83(69(108)59(47-97)122-90)129-84-63(91-52(4)100)80(67(106)57(45-95)119-84)127-88-74(113)71(110)66(105)56(44-94)120-88/h20-21,40,42,51,54-61,63-90,94-99,102,104-116H,6-19,22-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b21-20-,42-40+/t51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66-,67+,68-,69-,70?,71-,72+,73-,74?,75?,76?,77?,78+,79+,80+,81+,82-,83-,84-,85-,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CK08 PNUIBMDHNOSXLP-ZGYOEGBTSA-N MNXM25257 Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C96H170N4O48 0 2148.375 InChI=1S/C96H170N4O48/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(113)100-49(50(112)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-131-91-77(127)74(124)84(58(43-108)140-91)145-95-78(128)85(66(116)53(38-103)136-95)146-89-63(99-48(5)111)71(121)83(57(42-107)139-89)144-96-80(130)87(147-90-62(98-47(4)110)70(120)82(56(41-106)138-90)142-92-75(125)72(122)64(114)51(36-101)133-92)68(118)59(141-96)45-132-88-61(97-46(3)109)69(119)81(55(40-105)137-88)143-94-79(129)86(67(117)54(39-104)135-94)148-93-76(126)73(123)65(115)52(37-102)134-93/h32,34,49-59,61-96,101-108,112,114-130H,6-31,33,35-45H2,1-5H3,(H,97,109)(H,98,110)(H,99,111)(H,100,113)/b34-32+/t49-,50+,51?,52?,53?,54?,55?,56?,57?,58?,59?,61?,62?,63?,64-,65-,66-,67-,68-,69+,70+,71+,72-,73-,74+,75?,76?,77?,78?,79?,80?,81+,82+,83+,84+,85-,86-,87-,88+,89-,90-,91+,92-,93-,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BO02 SUNMOWWTGFOKSO-AKQUSCPYSA-N MNXM25258 Galalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C79H140N3O36 -1 1707.9559 InChI=1S/C79H141N3O36/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-54(93)82-45(46(90)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-107-74-65(102)63(100)69(52(40-87)112-74)115-76-66(103)71(116-75-64(101)62(99)58(95)49(37-84)109-75)60(97)53(113-76)42-108-73-56(81-44(4)89)61(98)68(51(39-86)111-73)114-77-67(104)72(59(96)50(38-85)110-77)118-79(78(105)106)35-47(91)55(80-43(3)88)70(117-79)57(94)48(92)36-83/h31,33,45-53,55-77,83-87,90-92,94-104H,5-30,32,34-42H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,105,106)/p-1/b33-31+/t45-,46+,47?,48+,49?,50?,51?,52?,53?,55+,56?,57+,58-,59-,60-,61+,62-,63+,64?,65?,66?,67?,68+,69+,70?,71-,72-,73+,74+,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GS02 OSRDKGSMRCFKOL-ZPYADIMDSA-M MNXM25260 7-methyl-decanoic acid C11H21O2 -1 185.2838 InChI=1S/C11H22O2/c1-3-7-10(2)8-5-4-6-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/p-1 CCCC(C)CCCCCC([O-])=O lipidmaps:LMFA01020186 YEHCRJVIRISVRJ-UHFFFAOYSA-M MNXM25261 Delphinidin 3-O-[2-O-(2-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-6-O-(malonyl)-beta-D-galactopyranoside]-7-O-[6-O-(trans-caffeoyl)-beta-D-glucopyranoside]-3'-O-[beta-D-glucuronopyranoside] C60H60O37 -2 1373.0973 InChI=1S/C60H62O37/c61-17-34-42(74)47(79)54(95-39(71)8-4-21-2-6-26(63)29(66)10-21)60(92-34)97-55-48(80)44(76)36(19-87-40(72)16-37(68)69)94-59(55)91-33-15-24-27(64)13-23(88-57-50(82)45(77)43(75)35(93-57)18-86-38(70)7-3-20-1-5-25(62)28(65)9-20)14-31(24)89-52(33)22-11-30(67)41(73)32(12-22)90-58-51(83)46(78)49(81)53(96-58)56(84)85/h1-15,34-36,42-51,53-55,57-61,74-83H,16-19H2,(H8-,62,63,64,65,66,67,68,69,70,71,73,84,85)/p-2/t34?,35?,36?,42-,43-,44+,45+,46+,47+,48+,49+,50?,51?,53?,54?,55?,57-,58-,59-,60+/m1/s1 OCC1O[C@@H](OC2[C@@H](O)[C@@H](O)C(COC(=O)CC([O-])=O)O[C@H]2Oc2cc3c([O-])cc(O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)C4O)cc3[o+]c2-c2cc(O)c(O)c(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)C([O-])=O)c2)C(OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010272 RXADHNKAOTUHDK-VZYIAZKDSA-L MNXM25262 8S-hydroxy-2E-Decene-4,6-diynoic acid C10H9O3 -1 177.1772 InChI=1S/C10H10O3/c1-2-9(11)7-5-3-4-6-8-10(12)13/h6,8-9,11H,2H2,1H3,(H,12,13)/p-1/b8-6+/t9-/m0/s1 CC[C@H](O)C#CC#C\C=C\C([O-])=O lipidmaps:LMFA01030710 CRRZPEMJSQSTDV-ORZBULNSSA-M MNXM25263 GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C70H130N2O23 0 1367.7808 InChI=1S/C70H130N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-61(85)60(84)64(53(45-76)92-68)93-69-63(87)66(58(82)52(44-75)90-69)95-70-62(86)65(57(81)51(43-74)91-70)94-67-55(71-47(3)77)59(83)56(80)50(42-73)89-67/h38,40,48-53,55-70,73-76,78,80-87H,4-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b40-38+/t48-,49+,50?,51?,52?,53?,55?,56-,57-,58-,59+,60+,61?,62?,63?,64+,65-,66-,67-,68+,69-,70+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DA06 RXXRYWCRYFOWGA-AULKDRTNSA-N MNXM25264 12beta-Hydroxy-5alpha-cholan-24-oic Acid C24H39O3 -1 375.5652 InChI=1S/C24H40O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C lipidmaps:LMST04010018 OBUOWZOYJNAMCZ-CRUIVANASA-M MNXM25265 5-Hydroxy-3,7,2',4',5'-pentamethoxyflavone C20H19O8 -1 387.3606 InChI=1S/C20H20O8/c1-23-10-6-12(21)17-16(7-10)28-19(20(27-5)18(17)22)11-8-14(25-3)15(26-4)9-13(11)24-2/h6-9,21H,1-5H3/p-1 COc1cc([O-])c2c(c1)oc(-c1cc(OC)c(OC)cc1OC)c(OC)c2=O lipidmaps:LMPK12112531 ISPSTOKDVQHMIJ-UHFFFAOYSA-M MNXM25266 GalNAcbeta1-3(GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C78H141N3O28 0 1568.9574 InChI=1S/C78H141N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100-76-67(97)65(95)70(55(45-84)103-76)106-77-68(98)66(96)71(56(46-85)104-77)107-78-69(99)73(109-75-60(80-50(4)88)64(94)62(92)54(44-83)102-75)72(57(47-86)105-78)108-74-59(79-49(3)87)63(93)61(91)53(43-82)101-74/h19-20,39,41,51-57,59-78,82-86,89,91-99H,5-18,21-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b20-19-,41-39+/t51-,52+,53?,54?,55?,56?,57?,59?,60?,61-,62-,63+,64+,65+,66+,67?,68?,69?,70+,71-,72-,73+,74-,75-,76+,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BC08 YCWUSUAQHRPHNH-OOFGIYERSA-N MNXM25267 3-oxo-octanoyl-CoA C37H60N7O18P3S -4 1015.897 InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t26-,30?,31+,32+,36-/m1/s1 [H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCC)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 lipidmaps:LMFA07050016 NQMPLXPCRJOSHL-SYYORBFYSA-J MNXM25268 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-6(Galbeta1-3)GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C94H169N3O42 0 2013.3426 InChI=1S/C94H169N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(107)97-53(54(106)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-124-89-78(121)73(116)81(58(45-101)131-89)134-93-79(122)74(117)82(59(46-102)132-93)135-94-80(123)86(68(111)57(44-100)129-94)139-88-63(95-51(4)104)84(137-92-77(120)72(115)67(110)56(43-99)128-92)69(112)61(133-88)49-125-87-64(96-52(5)105)85(138-90-75(118)70(113)65(108)50(3)126-90)83(60(47-103)130-87)136-91-76(119)71(114)66(109)55(42-98)127-91/h38,40,50,53-61,63-94,98-103,106,108-123H,6-37,39,41-49H2,1-5H3,(H,95,104)(H,96,105)(H,97,107)/b40-38+/t50?,53-,54+,55?,56?,57?,58?,59?,60?,61?,63?,64?,65+,66-,67-,68-,69-,70?,71-,72-,73+,74+,75-,76?,77?,78?,79?,80?,81+,82-,83+,84+,85+,86-,87+,88-,89+,90+,91-,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AH05 FCFAHPSDXOBODE-VXPYUYLASA-N MNXM25269 3-decynoic acid C10H15O2 -1 167.2254 InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-6,9H2,1H3,(H,11,12)/p-1 CCCCCCC#CCC([O-])=O lipidmaps:LMFA01030457 KIZIQHLTPZNNRL-UHFFFAOYSA-M MNXM25270 6,12-octadecadiynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8-11,14-17H2,1H3,(H,19,20)/p-1 CCCCCC#CCCCCC#CCCCCC([O-])=O lipidmaps:LMFA01030531 NZILIUHFHRGRCI-UHFFFAOYSA-M MNXM25271 GalNAcbeta1-3(Galbeta1-3GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C74H133N3O33 0 1592.8481 InChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(86)42(77-50(87)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-99-71-61(96)58(93)64(47(36-81)103-71)106-73-62(97)59(94)65(48(37-82)104-73)107-74-63(98)68(110-69-51(75-40(3)84)56(91)53(88)44(33-78)100-69)66(49(38-83)105-74)108-70-52(76-41(4)85)67(55(90)46(35-80)101-70)109-72-60(95)57(92)54(89)45(34-79)102-72/h29,31,42-49,51-74,78-83,86,88-98H,5-28,30,32-39H2,1-4H3,(H,75,84)(H,76,85)(H,77,87)/b31-29+/t42-,43+,44?,45?,46?,47?,48?,49?,51?,52?,53-,54-,55-,56+,57-,58+,59+,60?,61?,62?,63?,64+,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BL01 KNCMKWZXXUYEGC-XUMQIANXSA-N MNXM25272 3-O-(Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol C51H84O23 0 1065.1989 InChI=1S/C51H84O23/c1-6-25-29(74-50(4)12-9-21(2)19-66-50)14-27-24-8-7-22-13-23(10-11-49(22,3)26(24)15-33(56)51(25,27)5)67-46-41(64)38(61)42(32(18-54)70-46)71-48-44(73-47-40(63)37(60)35(58)30(16-52)68-47)43(36(59)31(17-53)69-48)72-45-39(62)34(57)28(55)20-65-45/h21-32,34-48,52-55,57-64H,6-20H2,1-5H3/t21-,22+,23+,24-,25+,26+,27+,28-,29+,30?,31?,32?,34+,35-,36-,37+,38-,39?,40?,41?,42+,43+,44?,45+,46-,47+,48+,49+,50+,51-/m1/s1 [H][C@@]12C[C@H](O[C@@]3(C)CC[C@@H](C)CO3)[C@H](CC)[C@@]1(C)C(=O)C[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)O[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)C3O)C2O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O lipidmaps:LMST01080081 LIJYTSMJFLXJLJ-USWOXYCISA-N MNXM25273 Fucalpha1-3GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0504AS00 MNXM25274 GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C70H128N2O23 0 1365.7649 InChI=1S/C70H128N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-61(85)60(84)64(53(45-76)92-68)93-69-63(87)66(58(82)52(44-75)90-69)95-70-62(86)65(57(81)51(43-74)91-70)94-67-55(71-47(3)77)59(83)56(80)50(42-73)89-67/h18-19,38,40,48-53,55-70,73-76,78,80-87H,4-17,20-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b19-18-,40-38+/t48-,49+,50?,51?,52?,53?,55?,56-,57-,58-,59+,60+,61?,62?,63?,64+,65-,66-,67-,68+,69-,70+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DA08 HLCPCXOUIILVKN-KYKJKDCTSA-N MNXM25275 Cyanidin 3-(6''-malonyl-2''-glucuronosylglucoside) C30H27O20 -3 707.525 InChI=1S/C30H30O20/c31-10-4-13(33)11-6-16(25(46-15(11)5-10)9-1-2-12(32)14(34)3-9)47-30-27(50-29-24(42)21(39)23(41)26(49-29)28(43)44)22(40)20(38)17(48-30)8-45-19(37)7-18(35)36/h1-6,17,20-24,26-27,29-30,38-42H,7-8H2,(H5-,31,32,33,34,35,36,43,44)/p-3/t17?,20-,21?,22?,23+,24-,26?,27?,29+,30-/m1/s1 OC1[C@@H](O)[C@H](OC2C(O)[C@H](O)C(COC(=O)CC([O-])=O)O[C@H]2Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)OC([C@H]1O)C([O-])=O lipidmaps:LMPK12010150 QOHDMYMGZLODBT-IGYGGTPISA-K MNXM25276 Fucalpha1-2Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C108H192N4O51 0 2362.6763 InChI=1S/C108H192N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(125)112-58(59(124)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-144-102-87(141)84(138)92(67(51-120)154-102)156-106-89(143)95(77(131)63(47-116)149-106)160-99-69(109-55(5)121)79(133)90(65(49-118)152-99)155-105-88(142)94(76(130)62(46-115)148-105)159-100-70(110-56(6)122)80(134)91(66(50-119)153-100)157-108-98(163-104-86(140)82(136)73(127)54(4)146-104)96(78(132)64(48-117)151-108)161-101-71(111-57(7)123)93(75(129)61(45-114)147-101)158-107-97(83(137)74(128)60(44-113)150-107)162-103-85(139)81(135)72(126)53(3)145-103/h40,42,53-54,58-67,69-108,113-120,124,126-143H,8-39,41,43-52H2,1-7H3,(H,109,121)(H,110,122)(H,111,123)(H,112,125)/b42-40+/t53?,54?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72+,73+,74-,75-,76-,77-,78-,79+,80+,81?,82?,83-,84+,85-,86-,87?,88?,89?,90+,91+,92+,93+,94-,95-,96-,97?,98?,99-,100-,101+,102+,103+,104+,105-,106-,107-,108-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AX05 IQDWBIYMFJCUJJ-BVFNOASGSA-N MNXM25277 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C122H215N5O63 0 2760.0082 InChI=1S/C122H215N5O63/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-74(144)127-60(61(143)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)54-167-115-95(161)92(158)105(72(53-138)179-115)185-121-97(163)107(82(148)65(46-131)174-121)187-112-76(124-57(4)140)87(153)102(69(50-135)176-112)182-118-96(162)106(81(147)64(45-130)171-118)186-113-77(125-58(5)141)89(155)104(71(52-137)177-113)184-122-100(166)110(188-114-78(126-59(6)142)88(154)103(70(51-136)178-114)183-120-99(165)109(84(150)67(48-133)173-120)190-117-94(160)91(157)80(146)63(44-129)170-117)85(151)73(180-122)55-168-111-75(123-56(3)139)86(152)101(68(49-134)175-111)181-119-98(164)108(83(149)66(47-132)172-119)189-116-93(159)90(156)79(145)62(43-128)169-116/h39,41,60-73,75-122,128-138,143,145-166H,7-38,40,42-55H2,1-6H3,(H,123,139)(H,124,140)(H,125,141)(H,126,142)(H,127,144)/b41-39+/t60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,75?,76?,77?,78?,79-,80-,81-,82-,83-,84-,85-,86+,87+,88+,89+,90-,91-,92+,93?,94?,95?,96?,97?,98?,99?,100?,101+,102+,103+,104+,105+,106-,107-,108-,109-,110-,111+,112-,113-,114-,115+,116-,117+,118-,119-,120-,121-,122-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BY05 OQVBOKGCWCDRLF-LCOLDWHMSA-N MNXM25278 Galbeta1-3(NeuAcalpha2-6)(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C81H144N3O35 -1 1720.0097 InChI=1S/C81H145N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(94)84-48(49(91)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-108-76-68(104)65(101)70(54(42-88)113-76)115-79-69(105)74(62(98)53(41-87)112-79)118-75-58(83-47(5)90)73(117-78-67(103)64(100)61(97)52(40-86)111-78)71(116-77-66(102)63(99)59(95)45(3)110-77)55(114-75)44-109-81(80(106)107)38-50(92)57(82-46(4)89)72(119-81)60(96)51(93)39-85/h34,36,45,48-55,57-79,85-88,91-93,95-105H,6-33,35,37-44H2,1-5H3,(H,82,89)(H,83,90)(H,84,94)(H,106,107)/p-1/b36-34+/t45?,48-,49+,50?,51+,52?,53?,54?,55?,57+,58?,59+,60+,61-,62-,63?,64-,65+,66-,67?,68?,69?,70+,71+,72?,73+,74-,75-,76+,77+,78-,79-,81+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DS03 PTMVTXXDEPSTBX-MJRLAJPSSA-M MNXM25279 GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C104H183N5O52 0 2335.5681 InChI=1S/C104H183N5O52/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-64(123)109-53(54(122)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)46-142-99-83(138)81(136)90(62(45-117)152-99)156-102-85(140)92(73(128)58(41-113)147-102)159-97-67(107-51(6)120)78(133)88(61(44-116)150-97)155-103-86(141)93(160-98-68(108-52(7)121)77(132)87(60(43-115)151-98)154-101-84(139)91(72(127)57(40-112)146-101)158-96-65(105-49(4)118)75(130)70(125)55(38-110)145-96)74(129)63(153-103)47-143-95-66(106-50(5)119)76(131)89(59(42-114)149-95)157-104-94(80(135)71(126)56(39-111)148-104)161-100-82(137)79(134)69(124)48(3)144-100/h34,36,48,53-63,65-104,110-117,122,124-141H,8-33,35,37-47H2,1-7H3,(H,105,118)(H,106,119)(H,107,120)(H,108,121)(H,109,123)/b36-34+/t48?,53-,54+,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68?,69+,70-,71-,72-,73-,74-,75+,76+,77+,78+,79?,80-,81+,82-,83?,84?,85?,86?,87+,88+,89+,90+,91-,92-,93-,94?,95+,96+,97-,98-,99+,100+,101-,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EF02 HFRNFZUYLOHCJY-IDMVCPPOSA-N MNXM25280 Peonidin 3-glucoside-5-(6''-acetylglucoside) C30H34O17 0 666.5808 InChI=1S/C30H34O17/c1-11(32)42-10-21-23(36)25(38)27(40)29(47-21)44-17-7-13(33)6-16-14(17)8-19(28(43-16)12-3-4-15(34)18(5-12)41-2)45-30-26(39)24(37)22(35)20(9-31)46-30/h3-8,20-27,29-31,35-40H,9-10H2,1-2H3,(H-,33,34)/t20?,21?,22-,23-,24+,25+,26?,27?,29-,30-/m1/s1 COc1cc(ccc1O)-c1[o+]c2cc([O-])cc(O[C@@H]3OC(COC(C)=O)[C@@H](O)[C@H](O)C3O)c2cc1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O lipidmaps:LMPK12010260 VVZKXWGDULSESF-QXQVUWIBSA-N MNXM25281 (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine C29H50NO7S -1 556.775 InChI=1S/C29H51NO7S/c1-17(6-5-7-18(2)27(34)30-12-13-38(35,36)37)21-8-9-22-26-23(16-25(33)29(21,22)4)28(3)11-10-20(31)14-19(28)15-24(26)32/h17-26,31-33H,5-16H2,1-4H3,(H,30,34)(H,35,36,37)/p-1/t17-,18-,19+,20-,21?,22?,23?,24-,25+,26?,28+,29-/m1/s1 [H][C@@](C)(CCC[C@@]([H])(C)C(=O)NCCS([O-])(=O)=O)C1CCC2C3[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C lipidmaps:LMST05040007 LUBLVJXOGCYWKT-ZDBDHSEZSA-M MNXM25282 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C118H204N6O59 -2 2650.8883 InChI=1S/C118H206N6O59/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-76(144)124-62(63(139)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)55-164-110-92(155)91(154)100(74(54-133)172-110)177-111-93(156)103(84(147)68(48-127)166-111)178-108-80(122-60(6)137)89(152)98(72(52-131)170-108)174-112-94(157)104(179-109-81(123-61(7)138)90(153)99(73(53-132)171-109)176-114-96(159)106(86(149)70(50-129)168-114)183-118(116(162)163)45-65(141)78(120-58(4)135)102(181-118)83(146)67(143)47-126)87(150)75(173-112)56-165-107-79(121-59(5)136)88(151)97(71(51-130)169-107)175-113-95(158)105(85(148)69(49-128)167-113)182-117(115(160)161)44-64(140)77(119-57(3)134)101(180-117)82(145)66(142)46-125/h40,42,62-75,77-114,125-133,139-143,145-159H,8-39,41,43-56H2,1-7H3,(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,123,138)(H,124,144)(H,160,161)(H,162,163)/p-2/b42-40+/t62-,63+,64?,65?,66+,67+,68?,69?,70?,71?,72?,73?,74?,75?,77+,78+,79?,80?,81?,82+,83+,84-,85-,86-,87-,88+,89+,90+,91+,92?,93?,94?,95?,96?,97+,98+,99+,100+,101?,102?,103-,104-,105-,106-,107+,108-,109-,110+,111-,112-,113-,114-,117-,118-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FB05 VXOXNDUIKARIRF-KJHBDFSVSA-L MNXM25283 Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C86H150N4O39 -2 1864.1157 InChI=1S/C86H152N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(104)90-50(51(99)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-118-80-71(112)69(110)73(57(43-94)121-80)124-82-72(113)78(129-86(84(116)117)39-53(101)62(88-48(4)97)77(128-86)65(106)55(103)41-92)74(58(44-95)122-82)125-79-63(89-49(5)98)75(126-81-70(111)68(109)66(107)56(42-93)120-81)67(108)59(123-79)46-119-85(83(114)115)38-52(100)61(87-47(3)96)76(127-85)64(105)54(102)40-91/h34,36,50-59,61-82,91-95,99-103,105-113H,6-33,35,37-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,104)(H,114,115)(H,116,117)/p-2/b36-34+/t50-,51+,52?,53?,54+,55+,56?,57?,58?,59?,61+,62+,63?,64+,65+,66-,67-,68-,69+,70?,71?,72?,73+,74-,75+,76?,77?,78+,79-,80+,81-,82-,85+,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BE03 XBCFQXKWAYZMNP-OODVJFTBSA-L MNXM25284 8Z-undecenoic acid C11H19O2 -1 183.2679 InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h3-4H,2,5-10H2,1H3,(H,12,13)/p-1/b4-3- CC\C=C/CCCCCCC([O-])=O lipidmaps:LMFA01030220 ZFRVYEXVYDDXFZ-ARJAWSKDSA-M MNXM25285 3,12,15-Trioxo-5beta-cholan-24-oic Acid C24H33O5 -1 401.5164 InChI=1S/C24H34O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,16-,17-,18+,22-,23+,24+/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC(=O)[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010260 SCMCFQAAPCVHCE-YPWLHJPSSA-M MNXM25286 4-oxo-2E-Octenal C8H12O2 0 140.1797 InChI=1S/C8H12O2/c1-2-3-5-8(10)6-4-7-9/h4,6-7H,2-3,5H2,1H3/b6-4+ [H]C(=O)\C=C\C(=O)CCCC lipidmaps:LMFA06000129 KKCMFNUPOSVKRS-GQCTYLIASA-N MNXM25287 2-Hydroxy-4,5,6-trimethoxydihydrochalcone C18H20O5 0 316.3484 InChI=1S/C18H20O5/c1-21-16-11-15(20)13(17(22-2)18(16)23-3)9-10-14(19)12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3 COc1cc(O)c(CCC(=O)c2ccccc2)c(OC)c1OC lipidmaps:LMPK12120610 XXHGGLKQZUXJDI-UHFFFAOYSA-N MNXM25289 21-oxo-docosanoic acid C22H41O3 -1 353.5597 InChI=1S/C22H42O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-20H2,1H3,(H,24,25)/p-1 CC(=O)CCCCCCCCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01060141 BODATZSSGBZDGB-UHFFFAOYSA-M MNXM25290 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C82H142N4O39 -2 1808.0094 InChI=1S/C82H144N4O39/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(95)46(86-56(100)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-114-76-66(107)64(105)70(53(39-90)117-76)121-77-67(108)65(106)69(54(40-91)118-77)120-75-59(85-45(5)94)71(63(104)55(119-75)42-115-81(79(110)111)34-48(96)57(83-43(3)92)72(123-81)60(101)50(98)36-87)122-78-68(109)74(62(103)52(38-89)116-78)125-82(80(112)113)35-49(97)58(84-44(4)93)73(124-82)61(102)51(99)37-88/h30,32,46-55,57-78,87-91,95-99,101-109H,6-29,31,33-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,94)(H,86,100)(H,110,111)(H,112,113)/p-2/b32-30+/t46-,47+,48?,49?,50+,51+,52?,53?,54?,55?,57+,58+,59?,60+,61+,62-,63-,64+,65+,66?,67?,68?,69-,70+,71+,72?,73?,74-,75-,76+,77-,78-,81+,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BA01 LACDWRCHLAINOX-QZTGXHQASA-L MNXM25291 NeuAcalpha2-3GalNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C87H155N4O36 -1 1833.1673 InChI=1S/C87H156N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(104)91-53(54(101)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-116-83-72(111)71(110)76(61(48-97)121-83)123-85-73(112)79(68(107)58(45-94)119-85)124-81-64(89-51(4)99)70(109)75(60(47-96)120-81)122-84-74(113)80(69(108)59(46-95)118-84)125-82-65(90-52(5)100)78(67(106)57(44-93)117-82)127-87(86(114)115)42-55(102)63(88-50(3)98)77(126-87)66(105)56(103)43-92/h38,40,53-61,63-85,92-97,101-103,105-113H,6-37,39,41-49H2,1-5H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,114,115)/p-1/b40-38+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65?,66+,67-,68-,69-,70+,71+,72?,73?,74?,75+,76+,77?,78+,79-,80-,81-,82-,83+,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FX05 DTAMVTVFXAZQQA-VGZUQWFMSA-M MNXM25292 NeuAcalpha2-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C81H144N3O31 -1 1656.0121 InChI=1S/C81H145N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-68(101)67(100)71(59(48-89)110-77)111-78-69(102)74(65(98)57(46-87)108-78)113-76-62(83-51(4)91)72(64(97)56(45-86)107-76)112-79-70(103)75(66(99)58(47-88)109-79)115-81(80(104)105)43-54(93)61(82-50(3)90)73(114-81)63(96)55(94)44-85/h19-20,39,41,52-59,61-79,85-89,92-94,96-103H,5-18,21-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(H,104,105)/p-1/b20-19-,41-39+/t52-,53+,54?,55+,56?,57?,58?,59?,61+,62?,63+,64+,65-,66-,67+,68?,69?,70?,71+,72+,73?,74-,75-,76-,77+,78-,79-,81-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DK08 CWGZWHGEGLLDDF-KBXTZDMZSA-M MNXM25293 Galalpha1-3Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C80H144N2O33 0 1661.993 InChI=1S/C80H144N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-56(91)82-48(49(90)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)46-104-76-66(100)64(98)70(55(45-88)110-76)111-78-68(102)74(62(96)53(43-86)107-78)115-80-67(101)72(60(94)52(42-85)109-80)113-75-57(81-47(3)89)71(59(93)51(41-84)105-75)112-79-69(103)73(61(95)54(44-87)108-79)114-77-65(99)63(97)58(92)50(40-83)106-77/h18-19,36,38,48-55,57-80,83-88,90,92-103H,4-17,20-35,37,39-46H2,1-3H3,(H,81,89)(H,82,91)/b19-18-,38-36+/t48-,49+,50?,51?,52?,53?,54?,55?,57?,58-,59-,60-,61-,62-,63-,64+,65?,66?,67?,68?,69?,70+,71+,72-,73-,74-,75-,76+,77+,78-,79-,80+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DJ07 YAKHLBGDOGGCKF-IMUNADGQSA-N MNXM25294 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C95H167N4O45 -1 2085.3428 InChI=1S/C95H168N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(113)99-52(53(110)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-129-89-75(123)73(121)80(60(45-105)136-89)138-92-76(124)84(68(116)56(41-101)132-92)141-87-64(97-50(5)108)71(119)79(59(44-104)134-87)137-91-77(125)85(69(117)57(42-102)131-91)142-88-65(98-51(6)109)83(140-90-74(122)72(120)66(114)48(3)130-90)81(61(46-106)135-88)139-93-78(126)86(70(118)58(43-103)133-93)144-95(94(127)128)39-54(111)63(96-49(4)107)82(143-95)67(115)55(112)40-100/h35,37,48,52-61,63-93,100-106,110-112,114-126H,7-34,36,38-47H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,113)(H,127,128)/p-1/b37-35+/t48?,52-,53+,54?,55+,56?,57?,58?,59?,60?,61?,63+,64?,65?,66+,67+,68-,69-,70-,71+,72?,73+,74-,75?,76?,77?,78?,79+,80+,81+,82?,83+,84-,85-,86-,87-,88-,89+,90+,91-,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EJ03 VEJKYCLXGNSQBH-NGMBWMHRSA-M MNXM25295 GlcNAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C74H135N3O28 0 1514.867 InChI=1S/C74H135N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(86)77-47(48(85)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-96-72-63(93)62(92)67(53(43-82)101-72)103-74-65(95)69(59(89)51(41-80)99-74)105-71-56(76-46(4)84)61(91)66(52(42-81)100-71)102-73-64(94)68(58(88)50(40-79)98-73)104-70-55(75-45(3)83)60(90)57(87)49(39-78)97-70/h35,37,47-53,55-74,78-82,85,87-95H,5-34,36,38-44H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b37-35+/t47-,48+,49?,50?,51?,52?,53?,55?,56?,57+,58-,59-,60+,61+,62+,63?,64?,65?,66+,67+,68-,69-,70+,71-,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CE04 WJMOTBUJSOHPKT-NCDYBDIZSA-N MNXM25296 GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C72H131N3O28 0 1486.8138 InChI=1S/C72H131N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(84)75-45(46(83)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-94-70-61(91)59(89)65(50(40-79)98-70)101-71-62(92)60(90)64(51(41-80)99-71)100-69-54(74-44(4)82)66(56(86)48(38-77)96-69)102-72-63(93)67(57(87)49(39-78)97-72)103-68-53(73-43(3)81)58(88)55(85)47(37-76)95-68/h33,35,45-51,53-72,76-80,83,85-93H,5-32,34,36-42H2,1-4H3,(H,73,81)(H,74,82)(H,75,84)/b35-33+/t45-,46+,47?,48?,49?,50?,51?,53?,54?,55+,56-,57-,58+,59+,60+,61?,62?,63?,64-,65+,66+,67-,68-,69-,70+,71-,72-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AE03 JSQCVOSAZXDWBD-YXOKUEEISA-N MNXM25297 2-tridecenal C13H24O 0 196.3291 InChI=1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3/b12-11+ [H]C(=O)\C=C\CCCCCCCCCC lipidmaps:LMFA06000075 VMUNAKQXJLHODT-VAWYXSNFSA-N MNXM25298 5,7,8-Trimethoxyflavanone C18H18O5 0 314.3325 InChI=1S/C18H18O5/c1-20-14-10-15(21-2)17(22-3)18-16(14)12(19)9-13(23-18)11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3 COc1cc(OC)c2C(=O)CC(Oc2c1OC)c1ccccc1 lipidmaps:LMPK12140662 CQNKQOFKXLLWRE-UHFFFAOYSA-N MNXM25299 Fucalpha1-3GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C95H169N4O40 -1 2007.3617 InChI=1S/C95H170N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(112)99-57(58(109)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-126-90-78(121)76(119)81(64(50-104)131-90)133-93-80(123)87(139-95(94(124)125)45-59(110)67(96-54(4)106)85(138-95)71(114)60(111)46-100)82(65(51-105)132-93)134-88-68(97-55(5)107)84(73(116)61(47-101)128-88)136-92-79(122)86(74(117)63(49-103)130-92)137-89-69(98-56(6)108)83(72(115)62(48-102)129-89)135-91-77(120)75(118)70(113)53(3)127-91/h41,43,53,57-65,67-93,100-105,109-111,113-123H,7-40,42,44-52H2,1-6H3,(H,96,106)(H,97,107)(H,98,108)(H,99,112)(H,124,125)/p-1/b43-41+/t53?,57-,58+,59?,60+,61?,62?,63?,64?,65?,67+,68?,69?,70+,71+,72-,73-,74-,75?,76+,77-,78?,79?,80?,81+,82-,83+,84+,85?,86-,87+,88-,89-,90+,91+,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CZ06 CZTGQTZFLSJUCQ-VXMJAOBHSA-M MNXM25302 4,14-dimethyl-heptadecanoic acid C19H37O2 -1 297.4964 InChI=1S/C19H38O2/c1-4-12-17(2)13-10-8-6-5-7-9-11-14-18(3)15-16-19(20)21/h17-18H,4-16H2,1-3H3,(H,20,21)/p-1 CCCC(C)CCCCCCCCCC(C)CCC([O-])=O lipidmaps:LMFA01020047 QZEMXPHXFNUFBC-UHFFFAOYSA-M MNXM25303 6,4'-Dihydroxy-7-methylaurone 6-rhamnoside C22H22O8 0 414.4053 InChI=1S/C22H22O8/c1-10-15(30-22-20(27)19(26)17(24)11(2)28-22)8-7-14-18(25)16(29-21(10)14)9-12-3-5-13(23)6-4-12/h3-9,11,17,19-20,22-24,26-27H,1-2H3/t11?,17-,19-,20?,22-/m0/s1 CC1O[C@@H](Oc2ccc3C(=O)C(Oc3c2C)=Cc2ccc(O)cc2)C(O)[C@@H](O)[C@H]1O lipidmaps:LMPK12130002 QAHBZNNBXKMITG-HTAXITMSSA-N MNXM25304 8,11-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8,10-11H,2-6,9,12-17H2,1H3,(H,19,20)/p-1/b8-7+,11-10+ CCCCCC\C=C\C\C=C\CCCCCCC([O-])=O lipidmaps:LMFA01030336 WBTBKRBXTLZUJG-ZDVGBALWSA-M MNXM25305 14-hydroxy-12-tetradecenoic acid C14H25O3 -1 241.347 InChI=1S/C14H26O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h9,11,15H,1-8,10,12-13H2,(H,16,17)/p-1/b11-9+ OC\C=C\CCCCCCCCCCC([O-])=O lipidmaps:LMFA01050178 ICTIYYVVZNILKD-PKNBQFBNSA-M MNXM25307 4-methyl-hexanoic acid C7H13O2 -1 129.1775 InChI=1S/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1 CCC(C)CCC([O-])=O lipidmaps:LMFA01020082 DIVCBWJKVSFZKJ-UHFFFAOYSA-M MNXM25308 Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C110H193N5O56 0 2481.7093 InChI=1S/C110H193N5O56/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-66(129)115-55(56(128)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)47-150-104-88(147)85(144)94(64(46-123)161-104)164-107-89(148)95(75(134)59(41-118)155-107)167-102-69(113-53(7)126)80(139)91(62(44-121)159-102)163-108-90(149)96(77(136)65(162-108)48-151-100-68(112-52(6)125)79(138)92(61(43-120)158-100)165-109-98(84(143)74(133)58(40-117)156-109)170-105-86(145)82(141)71(130)49(3)152-105)168-103-70(114-54(8)127)81(140)93(63(45-122)160-103)166-110-99(171-106-87(146)83(142)72(131)50(4)153-106)97(76(135)60(42-119)157-110)169-101-67(111-51(5)124)78(137)73(132)57(39-116)154-101/h35,37,49-50,55-65,67-110,116-123,128,130-149H,9-34,36,38-48H2,1-8H3,(H,111,124)(H,112,125)(H,113,126)(H,114,127)(H,115,129)/b37-35+/t49?,50?,55-,56+,57?,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70?,71+,72+,73-,74-,75-,76-,77-,78+,79+,80+,81+,82?,83?,84-,85+,86-,87-,88?,89?,90?,91+,92+,93+,94+,95-,96-,97-,98?,99?,100+,101-,102-,103-,104+,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DX02 XIWIZLOLWUAHOL-QKEXCKHGSA-N MNXM25309 3beta,4beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/p-1/t13-,14+,15-,16+,17-,18+,19+,20+,22-,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])[C@@H](O)[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010078 FRYVQXCDSBCDAU-RRYZYELHSA-M MNXM25310 4-methyl-undecanoic acid C12H23O2 -1 199.3104 InChI=1S/C12H24O2/c1-3-4-5-6-7-8-11(2)9-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/p-1 CCCCCCCC(C)CCC([O-])=O lipidmaps:LMFA01020055 OABYOCLFOSWJJT-UHFFFAOYSA-M MNXM25311 GalNAcbeta1-3(Fucalpha2-3Galbeta1-3GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0502BN00 MNXM25312 Fucalpha1-2Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C100H176N4O51 0 2250.4636 InChI=1S/C100H176N4O51/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(116)50(104-60(117)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)44-136-94-79(133)76(130)84(59(43-112)146-94)148-98-81(135)87(69(123)55(39-108)141-98)152-91-61(101-47(5)113)71(125)82(57(41-110)144-91)147-97-80(134)86(68(122)54(38-107)140-97)151-92-62(102-48(6)114)72(126)83(58(42-111)145-92)149-100-90(155-96-78(132)74(128)65(119)46(4)138-96)88(70(124)56(40-109)143-100)153-93-63(103-49(7)115)85(67(121)53(37-106)139-93)150-99-89(75(129)66(120)52(36-105)142-99)154-95-77(131)73(127)64(118)45(3)137-95/h32,34,45-46,50-59,61-100,105-112,116,118-135H,8-31,33,35-44H2,1-7H3,(H,101,113)(H,102,114)(H,103,115)(H,104,117)/b34-32+/t45?,46?,50-,51+,52?,53?,54?,55?,56?,57?,58?,59?,61?,62?,63?,64+,65+,66-,67-,68-,69-,70-,71+,72+,73?,74?,75-,76+,77-,78-,79?,80?,81?,82+,83+,84+,85+,86-,87-,88-,89?,90?,91-,92-,93+,94+,95+,96+,97-,98-,99-,100-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AX01 UBSSGUDBPMDOCP-DSUNCVLKSA-N MNXM25313 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C104H186N4O47 0 2244.5882 InChI=1S/C104H186N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(120)108-58(59(119)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-138-99-86(135)83(132)92(66(51-115)147-99)151-102-87(136)93(75(124)62(47-111)142-102)153-97-70(106-56(5)117)78(127)90(64(49-113)145-97)150-103-88(137)94(76(125)67(148-103)53-139-96-69(105-55(4)116)77(126)89(63(48-112)144-96)149-101-85(134)81(130)73(122)60(45-109)141-101)154-98-71(107-57(6)118)79(128)91(65(50-114)146-98)152-104-95(82(131)74(123)61(46-110)143-104)155-100-84(133)80(129)72(121)54(3)140-100/h41,43,54,58-67,69-104,109-115,119,121-137H,7-40,42,44-53H2,1-6H3,(H,105,116)(H,106,117)(H,107,118)(H,108,120)/b43-41+/t54?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72+,73-,74-,75-,76-,77+,78+,79+,80?,81-,82-,83+,84-,85?,86?,87?,88?,89+,90+,91+,92+,93-,94-,95?,96+,97-,98-,99+,100+,101-,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CP06 JMAMKGUPZWMEIG-PRXWESCVSA-N MNXM25314 7,4'-Dihydroxyflavone 7-glucoside C21H20O9 0 416.3781 InChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-8,17-23,25-27H,9H2/t17?,18-,19+,20?,21-/m1/s1 OCC1O[C@@H](Oc2ccc3c(c2)oc(cc3=O)-c2ccc(O)cc2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12110024 QUUXGUXWWVHPPP-LZNFGNRXSA-N MNXM25315 3,5,7-Trihydroxy-2',4',5'-trimethoxyflavone C18H15O8 -1 359.3074 InChI=1S/C18H16O8/c1-23-11-7-13(25-3)12(24-2)6-9(11)18-17(22)16(21)15-10(20)4-8(19)5-14(15)26-18/h4-7,19-20,22H,1-3H3/p-1 COc1cc(OC)c(cc1OC)-c1oc2cc([O-])cc(O)c2c(=O)c1O lipidmaps:LMPK12112534 RPXLWWVVJPJBJJ-UHFFFAOYSA-M MNXM25317 Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-6(Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C136H237N5O71 0 3078.3279 InChI=1S/C136H237N5O71/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-80(158)141-66(67(157)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)58-185-127-107(181)102(176)115(78(57-152)199-127)203-133-109(183)117(90(164)71(50-145)192-133)207-124-82(138-63(6)154)96(170)112(76(55-150)196-124)202-134-110(184)118(93(167)79(200-134)59-186-123-81(137-62(5)153)94(168)113(74(53-148)195-123)204-135-121(211-128-103(177)98(172)85(159)60(3)187-128)119(91(165)72(51-146)193-135)209-130-105(179)100(174)87(161)68(47-142)189-130)208-126-83(139-64(7)155)95(169)111(75(54-149)197-126)201-132-108(182)116(89(163)70(49-144)191-132)206-125-84(140-65(8)156)97(171)114(77(56-151)198-125)205-136-122(212-129-104(178)99(173)86(160)61(4)188-129)120(92(166)73(52-147)194-136)210-131-106(180)101(175)88(162)69(48-143)190-131/h23-24,43,45,60-61,66-79,81-136,142-152,157,159-184H,9-22,25-42,44,46-59H2,1-8H3,(H,137,153)(H,138,154)(H,139,155)(H,140,156)(H,141,158)/b24-23-,45-43+/t60?,61?,66-,67+,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,81?,82?,83?,84?,85+,86+,87-,88-,89-,90-,91-,92-,93-,94+,95+,96+,97+,98?,99?,100-,101-,102+,103-,104-,105?,106?,107?,108?,109?,110?,111+,112+,113+,114+,115+,116-,117-,118-,119-,120-,121?,122?,123+,124-,125-,126-,127+,128+,129+,130-,131-,132-,133-,134-,135-,136-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EP08 MRLKZGHCRLYFMZ-TUZRBVGISA-N MNXM25318 3beta,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14+,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010068 DKPMWHFRUGMUKF-RIDSGAKHSA-M MNXM25319 GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C68H126N2O23 0 1339.7276 InChI=1S/C68H126N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-59(83)57(81)62(50(42-73)89-66)91-67-60(84)58(82)63(51(43-74)90-67)92-68-61(85)64(55(79)49(41-72)88-68)93-65-53(69-45(3)75)56(80)54(78)48(40-71)87-65/h36,38,46-51,53-68,71-74,76,78-85H,4-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b38-36+/t46-,47+,48?,49?,50?,51?,53?,54-,55-,56+,57+,58+,59?,60?,61?,62+,63-,64-,65-,66+,67-,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AB05 QCHXQNLXKNDTLT-NYRZUEIESA-N MNXM25320 Galbeta1-4GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C93H165N4O41 -1 1995.3079 InChI=1S/C93H166N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(111)97-54(55(108)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-125-88-76(120)74(118)80(62(48-103)130-88)133-91-78(122)85(138-93(92(123)124)42-56(109)65(94-51(3)105)83(137-93)68(112)57(110)43-98)81(63(49-104)131-91)134-87-67(96-53(5)107)82(70(114)59(45-100)126-87)135-90-77(121)84(71(115)60(46-101)128-90)136-86-66(95-52(4)106)72(116)79(61(47-102)129-86)132-89-75(119)73(117)69(113)58(44-99)127-89/h38,40,54-63,65-91,98-104,108-110,112-122H,6-37,39,41-50H2,1-5H3,(H,94,105)(H,95,106)(H,96,107)(H,97,111)(H,123,124)/p-1/b40-38+/t54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70-,71-,72+,73-,74+,75?,76?,77?,78?,79+,80+,81-,82+,83?,84-,85+,86-,87-,88+,89-,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BU05 OZMUALPDFRIMPW-JLURPFMSSA-M MNXM25321 10-[5]-ladderane-decanoic acid C22H33O2 -1 329.4968 InChI=1S/C22H34O2/c23-17(24)9-7-5-3-1-2-4-6-8-13-12-16-18(13)22-20-15-11-10-14(15)19(20)21(16)22/h13-16,18-22H,1-12H2,(H,23,24)/p-1 [O-]C(=O)CCCCCCCCCC1CC2C1C1C3C4CCC4C3C21 lipidmaps:LMFA01140013 LXZYGXNGSMYQAG-UHFFFAOYSA-M MNXM25322 3,4,5,6-Tetramethoxyfurano[2,3-h]flavan C21H22O6 0 370.3958 InChI=1S/C21H22O6/c1-22-18-14-16(13-10-11-26-17(13)21(25-4)19(14)23-2)27-15(20(18)24-3)12-8-6-5-7-9-12/h5-11,15,18,20H,1-4H3 COC1C(OC)c2c(OC)c(OC)c3occc3c2OC1c1ccccc1 lipidmaps:LMPK12020219 CJDWWGLVOLCWPW-UHFFFAOYSA-N MNXM25323 1,2-diacyl-3-(6-sulfo-alpha-D-quinovosyl)-sn-glycerol C11H15O12SR2 -1 [H][C@](CO[C@H]1O[C@H](CS([O-])(=O)=O)[C@@H](O)C(O)C1O)(COC(*)=O)OC(*)=O lipidmaps:LMGL0501AG00 MNXM25324 KDNalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C59H108NO21 -1 1167.4835 InChI=1S/C59H109NO21/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-46(67)60-40(41(64)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)39-76-56-51(72)50(71)53(45(38-63)78-56)79-57-52(73)55(49(70)44(37-62)77-57)81-59(58(74)75)35-42(65)47(68)54(80-59)48(69)43(66)36-61/h31,33,40-45,47-57,61-66,68-73H,3-30,32,34-39H2,1-2H3,(H,60,67)(H,74,75)/p-1/b33-31+/t40-,41+,42?,43+,44?,45?,47+,48+,49-,50+,51?,52?,53+,54?,55-,56+,57-,59-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DH03 XUVFZFXNLDTBQN-MOWLRWJYSA-M MNXM25326 6'-Hydroxy-2,3,4,5,2'-pentamethoxy-3',4'-methylenedioxychalcone C21H22O9 0 418.394 InChI=1S/C21H22O9/c1-24-14-8-11(17(25-2)21(28-5)18(14)26-3)6-7-12(22)16-13(23)9-15-19(20(16)27-4)30-10-29-15/h6-9,23H,10H2,1-5H3/b7-6+ COc1cc(\C=C\C(=O)c2c(O)cc3OCOc3c2OC)c(OC)c(OC)c1OC lipidmaps:LMPK12120354 OBPLDMNJOKPNQM-VOTSOKGWSA-N MNXM25327 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C107H189N4O49 -1 2315.6435 InChI=1S/C107H190N4O49/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(124)111-60(61(121)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)53-143-100-87(138)83(134)90(66(50-115)151-100)153-104-88(139)96(79(130)69(152-104)54-144-98-72(109-58(6)119)94(156-102-85(136)81(132)75(126)56(4)146-102)91(67(51-116)149-98)155-103-86(137)82(133)77(128)64(48-113)147-103)158-99-73(110-59(7)120)95(92(68(52-117)150-99)154-101-84(135)80(131)74(125)55(3)145-101)157-105-89(140)97(78(129)65(49-114)148-105)160-107(106(141)142)46-62(122)71(108-57(5)118)93(159-107)76(127)63(123)47-112/h42,44,55-56,60-69,71-105,112-117,121-123,125-140H,8-41,43,45-54H2,1-7H3,(H,108,118)(H,109,119)(H,110,120)(H,111,124)(H,141,142)/p-1/b44-42+/t55?,56?,60-,61+,62?,63+,64?,65?,66?,67?,68?,69?,71+,72?,73?,74+,75+,76+,77-,78-,79-,80?,81?,82-,83+,84-,85-,86?,87?,88?,89?,90+,91+,92+,93?,94+,95+,96-,97-,98+,99-,100+,101+,102+,103-,104-,105-,107-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DO06 XYUSZDQTSFLYGB-KWFNTMPDSA-M MNXM25328 GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C90H162N2O43 0 1960.2369 InChI=1S/C90H162N2O43/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-58(103)92-48(49(102)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)46-120-84-69(113)67(111)76(56(44-99)127-84)129-85-70(114)68(112)77(57(45-100)128-85)130-86-72(116)79(62(106)52(40-95)122-86)132-88-74(118)81(64(108)54(42-97)124-88)134-90-75(119)82(65(109)55(43-98)126-90)135-89-73(117)80(63(107)53(41-96)125-89)133-87-71(115)78(61(105)51(39-94)123-87)131-83-59(91-47(3)101)66(110)60(104)50(38-93)121-83/h34,36,48-57,59-90,93-100,102,104-119H,4-33,35,37-46H2,1-3H3,(H,91,101)(H,92,103)/b36-34+/t48-,49+,50?,51?,52?,53?,54?,55?,56?,57?,59?,60-,61-,62-,63-,64-,65-,66+,67+,68+,69?,70?,71?,72?,73?,74?,75?,76+,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,87+,88+,89+,90+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8NC(C)=O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AX04 DISRQSAWAOZBBL-HIOZWTLFSA-N MNXM25329 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C90H155N5O44 -2 2011.2019 InChI=1S/C90H157N5O44/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(107)49(95-60(112)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-126-84-71(119)70(118)74(57(41-100)129-84)132-85-72(120)80(138-89(87(122)123)35-51(108)61(91-45(3)103)78(136-89)65(113)53(110)37-96)76(59(43-102)130-85)134-83-64(94-48(6)106)77(68(116)56(40-99)128-83)135-86-73(121)81(75(58(42-101)131-86)133-82-63(93-47(5)105)69(117)67(115)55(39-98)127-82)139-90(88(124)125)36-52(109)62(92-46(4)104)79(137-90)66(114)54(111)38-97/h31,33,49-59,61-86,96-102,107-111,113-121H,7-30,32,34-44H2,1-6H3,(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,112)(H,122,123)(H,124,125)/p-2/b33-31+/t49-,50+,51?,52?,53+,54+,55?,56?,57?,58?,59?,61+,62+,63?,64?,65+,66+,67-,68-,69+,70+,71?,72?,73?,74+,75-,76-,77+,78?,79?,80+,81+,82-,83-,84+,85-,86-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BG01 AXPOZNNDGVUPRX-NODZRDPUSA-L MNXM25330 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C108H191N5O52 0 2391.6744 InChI=1S/C108H191N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-68(127)113-57(58(126)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)50-146-103-88(143)85(140)91(66(49-121)156-103)158-106-89(144)95(79(134)64(47-119)154-106)162-101-71(111-55(6)124)93(77(132)62(45-117)151-101)160-107-90(145)96(81(136)67(157-107)51-147-99-70(110-54(5)123)92(76(131)61(44-116)149-99)159-105-87(142)84(139)75(130)60(43-115)153-105)163-102-72(112-56(7)125)94(78(133)63(46-118)152-102)161-108-98(165-104-86(141)83(138)73(128)52(3)148-104)97(80(135)65(48-120)155-108)164-100-69(109-53(4)122)82(137)74(129)59(42-114)150-100/h38,40,52,57-67,69-108,114-121,126,128-145H,8-37,39,41-51H2,1-7H3,(H,109,122)(H,110,123)(H,111,124)(H,112,125)(H,113,127)/b40-38+/t52?,57-,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73+,74-,75-,76+,77+,78+,79-,80-,81-,82+,83?,84-,85+,86-,87?,88?,89?,90?,91+,92+,93+,94+,95-,96-,97-,98?,99+,100+,101-,102-,103+,104+,105-,106-,107-,108-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BG04 NYDKEUBCLLDALK-VGHYFWQTSA-N MNXM25331 Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C88H157N3O42 0 1929.1831 InChI=1S/C88H157N3O42/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(102)91-47(48(101)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-118-83-71(115)68(112)76(55(42-98)126-83)128-87-73(117)78(62(106)51(38-94)122-87)131-81-57(89-45(4)99)64(108)74(53(40-96)124-81)127-86-72(116)77(61(105)50(37-93)121-86)130-82-58(90-46(5)100)65(109)75(54(41-97)125-82)129-88-80(133-84-69(113)66(110)59(103)44(3)119-84)79(63(107)52(39-95)123-88)132-85-70(114)67(111)60(104)49(36-92)120-85/h32,34,44,47-55,57-88,92-98,101,103-117H,6-31,33,35-43H2,1-5H3,(H,89,99)(H,90,100)(H,91,102)/b34-32+/t44?,47-,48+,49?,50?,51?,52?,53?,54?,55?,57?,58?,59+,60-,61-,62-,63-,64+,65+,66?,67-,68+,69-,70?,71?,72?,73?,74+,75+,76+,77-,78-,79-,80?,81-,82-,83+,84+,85+,86-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AO02 ZHUAOOJIAZTUPF-NHGZCKKESA-N MNXM25334 NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C87H151N4O37 -3 1845.1361 InChI=1S/C87H154N4O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(105)91-54(55(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-119-80-73(111)72(110)75(63(49-96)121-80)122-81-74(112)79(69(107)60(46-93)120-81)128-87(84(117)118)44-58(103)67(90-53(5)99)78(127-87)71(109)62(48-95)124-86(83(115)116)43-57(102)66(89-52(4)98)77(126-86)70(108)61(47-94)123-85(82(113)114)42-56(101)65(88-51(3)97)76(125-85)68(106)59(104)45-92/h38,40,54-63,65-81,92-96,100-104,106-112H,6-37,39,41-50H2,1-5H3,(H,88,97)(H,89,98)(H,90,99)(H,91,105)(H,113,114)(H,115,116)(H,117,118)/p-3/b40-38+/t54-,55+,56?,57?,58?,59+,60?,61+,62+,63?,65+,66+,67+,68+,69-,70+,71+,72+,73?,74?,75+,76?,77?,78?,79-,80+,81-,85+,86+,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AL05 ICQZPJSNUVRBHH-XYELFMKWSA-K MNXM25335 GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C98H173N5O48 0 2189.4269 InChI=1S/C98H173N5O48/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(117)103-51(52(116)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-134-94-79(130)77(128)86(60(44-111)143-94)148-97-81(132)88(70(121)56(40-107)139-97)150-92-65(101-49(5)114)75(126)85(59(43-110)141-92)147-98-82(133)89(71(122)61(144-98)46-135-90-64(100-48(4)113)73(124)83(57(41-108)140-90)145-95-78(129)76(127)68(119)54(38-105)137-95)151-93-66(102-50(6)115)74(125)84(58(42-109)142-93)146-96-80(131)87(69(120)55(39-106)138-96)149-91-63(99-47(3)112)72(123)67(118)53(37-104)136-91/h33,35,51-61,63-98,104-111,116,118-133H,7-32,34,36-46H2,1-6H3,(H,99,112)(H,100,113)(H,101,114)(H,102,115)(H,103,117)/b35-33+/t51-,52+,53?,54?,55?,56?,57?,58?,59?,60?,61?,63?,64?,65?,66?,67-,68-,69-,70-,71-,72+,73+,74+,75+,76-,77+,78?,79?,80?,81?,82?,83+,84+,85+,86+,87-,88-,89-,90+,91+,92-,93-,94+,95-,96-,97-,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EM02 FRBFEBSIOBGGQC-RMACZLGPSA-N MNXM25336 Manbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C56H105NO13 0 1000.4318 InChI=1S/C56H105NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h17-18,37,39,44-47,49-56,58-60,62-66H,3-16,19-36,38,40-43H2,1-2H3,(H,57,61)/b18-17-,39-37+/t44-,45+,46?,47?,49+,50-,51+,52?,53?,54+,55+,56-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0501AD08 ZUFRMROYCSRBIP-UZORMYIPSA-N MNXM25337 GalNAcbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C78H143N3O28 0 1570.9733 InChI=1S/C78H143N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100-76-67(97)65(95)70(56(46-85)104-76)106-77-68(98)66(96)71(57(47-86)105-77)107-78-69(99)73(63(93)55(45-84)103-78)109-75-60(80-50(4)88)72(62(92)54(44-83)102-75)108-74-59(79-49(3)87)64(94)61(91)53(43-82)101-74/h39,41,51-57,59-78,82-86,89,91-99H,5-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b41-39+/t51-,52+,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64+,65+,66+,67?,68?,69?,70+,71-,72+,73-,74-,75-,76+,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AD06 WZVCNZBKFKYBKL-MQISGBCZSA-N MNXM25338 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C95H167N4O45 -1 2085.3428 InChI=1S/C95H168N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(113)99-52(53(110)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-129-89-75(123)73(121)80(60(45-105)136-89)138-91-76(124)85(69(117)56(41-101)131-91)142-88-65(98-51(6)109)83(140-90-74(122)72(120)66(114)48(3)130-90)81(61(46-106)135-88)139-92-77(125)84(68(116)57(42-102)132-92)141-87-64(97-50(5)108)71(119)79(59(44-104)134-87)137-93-78(126)86(70(118)58(43-103)133-93)144-95(94(127)128)39-54(111)63(96-49(4)107)82(143-95)67(115)55(112)40-100/h35,37,48,52-61,63-93,100-106,110-112,114-126H,7-34,36,38-47H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,113)(H,127,128)/p-1/b37-35+/t48?,52-,53+,54?,55+,56?,57?,58?,59?,60?,61?,63+,64?,65?,66+,67+,68-,69-,70-,71+,72?,73+,74-,75?,76?,77?,78?,79+,80+,81+,82?,83+,84-,85-,86-,87-,88-,89+,90+,91-,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FJ03 MMXLSDFQOZHKMD-NGMBWMHRSA-M MNXM25340 5,7,4'-Trihydroxyflavonone 4'-O-xylosylglucoside C26H30O14 0 566.508 InChI=1S/C26H30O14/c27-8-18-24(40-25-22(34)20(32)15(31)9-36-25)21(33)23(35)26(39-18)37-12-3-1-10(2-4-12)16-7-14(30)19-13(29)5-11(28)6-17(19)38-16/h1-6,15-16,18,20-29,31-35H,7-9H2/t15-,16?,18-,20?,21?,22-,23?,24-,25+,26-/m1/s1 OC[C@H]1O[C@@H](Oc2ccc(cc2)C2CC(=O)c3c(O)cc(O)cc3O2)C(O)C(O)[C@@H]1O[C@@H]1OC[C@@H](O)C(O)[C@H]1O lipidmaps:LMPK12140252 ZGHVWJMNRMPONB-MLCSXDFCSA-N MNXM25341 Galalpha1-4Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C74H136N2O28 0 1501.8682 InChI=1S/C74H136N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-63(92)60(89)67(52(43-80)99-71)103-74-65(94)69(57(86)50(41-78)97-74)104-70-55(75-46(3)82)58(87)66(51(42-79)98-70)101-73-64(93)61(90)68(53(44-81)100-73)102-72-62(91)59(88)56(85)49(40-77)96-72/h36,38,47-53,55-74,77-81,83,85-94H,4-35,37,39-45H2,1-3H3,(H,75,82)(H,76,84)/b38-36+/t47-,48+,49?,50?,51?,52?,53?,55?,56-,57-,58+,59-,60+,61+,62?,63?,64?,65?,66+,67+,68-,69-,70-,71+,72-,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BK05 IVQZBLYHLOREOX-SLKAWFRRSA-N MNXM25342 3-Methyl-3Z-heptenoic acid C8H13O2 -1 141.1882 InChI=1S/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/p-1/b7-5- CCC\C=C(\C)CC([O-])=O lipidmaps:LMFA01030799 MXEPBDTXDZEWDM-ALCCZGGFSA-M MNXM25343 Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C79H140N3O31 -1 1627.9589 InChI=1S/C79H141N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(93)82-50(51(90)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-104-75-67(100)65(98)69(56(45-86)107-75)109-77-68(101)73(113-79(78(102)103)41-52(91)59(80-48(3)88)72(112-79)61(94)53(92)42-83)70(57(46-87)108-77)110-74-60(81-49(4)89)71(63(96)55(44-85)105-74)111-76-66(99)64(97)62(95)54(43-84)106-76/h19-20,37,39,50-57,59-77,83-87,90-92,94-101H,5-18,21-36,38,40-47H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,102,103)/p-1/b20-19-,39-37+/t50-,51+,52?,53+,54?,55?,56?,57?,59+,60?,61+,62-,63-,64-,65+,66?,67?,68?,69+,70-,71+,72?,73+,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AP07 LBZARWBJHQZHMC-ZTQARTBOSA-M MNXM25344 3,7,8,4'-Tetrahydroxyflavone C15H9O6 -1 285.2289 InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)14-13(20)11(18)9-5-6-10(17)12(19)15(9)21-14/h1-6,16-17,19-20H/p-1 Oc1ccc(cc1)-c1oc2c(O)c([O-])ccc2c(=O)c1O lipidmaps:LMPK12111601 YXNPLJZTPMOXKR-UHFFFAOYSA-M MNXM25345 3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA C48H74N7O20P3S -4 1194.125 InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26?,27+,28-,29-,30+,31+,33-,34-,36+,38?,39+,40+,44-,47+,48-/m1/s1 [H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01010219 QWTJBRPOHKIMDT-QSKMKPFJSA-J MNXM25346 5,7,2'-Trihydroxy-3,6,4',5'-tetramethoxyflavone C19H17O9 -1 389.3334 InChI=1S/C19H18O9/c1-24-11-5-8(9(20)6-12(11)25-2)17-19(27-4)16(23)14-13(28-17)7-10(21)18(26-3)15(14)22/h5-7,20-22H,1-4H3/p-1 COc1cc(O)c(cc1OC)-c1oc2cc([O-])c(OC)c(O)c2c(=O)c1OC lipidmaps:LMPK12113056 YEALILHFFIHIQL-UHFFFAOYSA-M MNXM25347 Cyanidin 3-(6-malonylglucoside)-7-(6-feruloylglucoside)-3'-glucoside C46H49O27 -1 1033.8656 InChI=1S/C46H50O27/c1-64-25-8-17(2-5-21(25)48)3-7-32(53)65-15-29-35(56)38(59)40(61)44(72-29)67-19-10-23(50)20-12-27(70-46-42(63)39(60)36(57)30(73-46)16-66-33(54)13-31(51)52)43(68-24(20)11-19)18-4-6-22(49)26(9-18)69-45-41(62)37(58)34(55)28(14-47)71-45/h2-12,28-30,34-42,44-47,55-63H,13-16H2,1H3,(H3-,48,49,50,51,52,53)/p-1/t28?,29?,30?,34-,35-,36-,37+,38+,39+,40?,41?,42?,44-,45-,46-/m1/s1 COc1cc(\C=C\C(=O)OCC2O[C@@H](Oc3cc([O-])c4cc(O[C@@H]5OC(COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)C5O)c([o+]c4c3)-c3ccc(O)c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)c3)C(O)[C@@H](O)[C@@H]2O)ccc1O lipidmaps:LMPK12010227 PNXAVCXVCDUMFM-GTOCAMQLSA-M MNXM25348 Delphinidin 3-O-[6-O-(4-O-(4-O-(6-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-trans-p-coumaroyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside] C57H62O31 0 1243.0836 InChI=1S/C57H62O31/c1-21-52(88-39(65)11-5-22-2-7-26(8-3-22)81-55-48(74)45(71)42(68)36(86-55)19-78-38(64)10-6-23-4-9-28(60)29(61)12-23)47(73)51(77)54(80-21)79-20-37-43(69)46(72)50(76)57(87-37)84-34-17-27-32(82-53(34)24-13-30(62)40(66)31(63)14-24)15-25(59)16-33(27)83-56-49(75)44(70)41(67)35(18-58)85-56/h2-17,21,35-37,41-52,54-58,67-77H,18-20H2,1H3,(H5-,59,60,61,62,63,64,66)/b11-5+/t21?,35?,36?,37?,41-,42-,43-,44+,45+,46+,47?,48?,49?,50?,51+,52+,54-,55-,56-,57-/m1/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)cc([O-])cc4[o+]c3-c3cc(O)c(O)c(O)c3)C(O)[C@@H](O)[C@@H]2O)[C@@H](O)C(O)[C@H]1OC(=O)\C=C\c1ccc(O[C@@H]2OC(COC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)C2O)cc1 lipidmaps:LMPK12010323 IWJHPEHMLMMSNP-IHMKGORYSA-N MNXM25349 methyl 9,12-dihydroperoxy-10E,13E,15Z-octadecatrienoate C19H32O6 0 356.4538 InChI=1S/C19H32O6/c1-3-4-5-9-12-17(24-21)15-16-18(25-22)13-10-7-6-8-11-14-19(20)23-2/h4-5,9,12,15-18,21-22H,3,6-8,10-11,13-14H2,1-2H3/b5-4-,12-9+,16-15+ CC\C=C/C=C/C(OO)\C=C\C(CCCCCCCC(=O)OC)OO lipidmaps:LMFA01040044 GIYLADJCFNKDBC-SWPGUSFKSA-N MNXM25350 3-methyl-heptanoic acid C8H15O2 -1 143.204 InChI=1S/C8H16O2/c1-3-4-5-7(2)6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1 CCCCC(C)CC([O-])=O lipidmaps:LMFA01020147 DVESMWJFKVAFSP-UHFFFAOYSA-M MNXM25351 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C115H202N5O55 -1 2534.8354 InChI=1S/C115H203N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(136)120-62(63(133)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-156-108-92(150)90(148)99(72(54-128)165-108)169-110-93(151)101(82(140)67(49-123)159-110)171-106-77(118-60(6)131)86(144)96(70(52-126)163-106)167-111-94(152)102(84(142)73(166-111)56-157-105-76(117-59(5)130)85(143)98(69(51-125)162-105)170-113-104(89(147)81(139)66(48-122)161-113)173-109-91(149)88(146)79(137)57(3)158-109)172-107-78(119-61(7)132)87(145)97(71(53-127)164-107)168-112-95(153)103(83(141)68(50-124)160-112)175-115(114(154)155)46-64(134)75(116-58(4)129)100(174-115)80(138)65(135)47-121/h42,44,57,62-73,75-113,121-128,133-135,137-153H,8-41,43,45-56H2,1-7H3,(H,116,129)(H,117,130)(H,118,131)(H,119,132)(H,120,136)(H,154,155)/p-1/b44-42+/t57?,62-,63+,64?,65+,66?,67?,68?,69?,70?,71?,72?,73?,75+,76?,77?,78?,79+,80+,81-,82-,83-,84-,85+,86+,87+,88?,89-,90+,91-,92?,93?,94?,95?,96+,97+,98+,99+,100?,101-,102-,103-,104?,105+,106-,107+,108+,109+,110-,111-,112-,113-,115-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FP06 BHVSGYMDZQCYMS-AZCYDDSQSA-M MNXM25352 5-Cholestene-3beta,7alpha,12alpha,24,25-pentol C27H46O5 0 450.6511 InChI=1S/C27H46O5/c1-15(6-9-22(30)25(2,3)32)18-7-8-19-24-20(14-23(31)27(18,19)5)26(4)11-10-17(28)12-16(26)13-21(24)29/h13,15,17-24,28-32H,6-12,14H2,1-5H3/t15-,17+,18-,19+,20+,21-,22?,23+,24+,26+,27-/m1/s1 [H][C@@](C)(CCC(O)C(C)(C)O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030082 SNQPKFZFBIAYOD-YQDHNXBKSA-N MNXM25353 Fucalpha1-3GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0503AG00 MNXM25354 NeuAcalpha2-8NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C90H156N4O40 -2 1934.2055 InChI=1S/C90H158N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-63(108)93-53(54(104)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)50-123-84-74(116)73(115)78(62(48-100)127-84)129-85-75(117)81(69(111)58(44-96)124-85)130-83-67(92-52(4)103)72(114)77(61(47-99)126-83)128-86-76(118)82(70(112)59(45-97)125-86)134-90(88(121)122)42-56(106)66(94-64(109)49-101)80(133-90)71(113)60(46-98)131-89(87(119)120)41-55(105)65(91-51(3)102)79(132-89)68(110)57(107)43-95/h19-20,37,39,53-62,65-86,95-101,104-107,110-118H,5-18,21-36,38,40-50H2,1-4H3,(H,91,102)(H,92,103)(H,93,108)(H,94,109)(H,119,120)(H,121,122)/p-2/b20-19-,39-37+/t53-,54+,55?,56?,57+,58?,59?,60+,61?,62?,65+,66+,67?,68+,69-,70-,71+,72+,73+,74?,75?,76?,77+,78+,79?,80?,81-,82-,83-,84+,85-,86-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FH07 ZRPSCDUBDPPYGX-YEGDUFJDSA-L MNXM25355 Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C114H200N4O57 0 2538.8004 InChI=1S/C114H200N4O57/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(132)118-58(59(131)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-154-107-91(150)87(146)98(68(51-127)165-107)169-112-92(151)99(77(136)62(45-121)160-112)171-105-72(116-56(5)129)82(141)96(66(49-125)163-105)168-113-94(153)101(80(139)69(166-113)53-155-104-71(115-55(4)128)81(140)95(65(48-124)162-104)167-111-93(152)100(78(137)63(46-122)159-111)173-109-89(148)85(144)75(134)60(43-119)157-109)172-106-73(117-57(6)130)83(142)97(67(50-126)164-106)170-114-103(175-108-88(147)84(143)74(133)54(3)156-108)102(79(138)64(47-123)161-114)174-110-90(149)86(145)76(135)61(44-120)158-110/h21-22,39,41,54,58-69,71-114,119-127,131,133-153H,7-20,23-38,40,42-53H2,1-6H3,(H,115,128)(H,116,129)(H,117,130)(H,118,132)/b22-21-,41-39+/t54?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74+,75-,76-,77-,78-,79-,80-,81+,82+,83+,84?,85-,86-,87+,88-,89?,90?,91?,92?,93?,94?,95+,96+,97+,98+,99-,100-,101-,102-,103?,104+,105-,106-,107+,108+,109-,110-,111-,112-,113-,114-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EA07 HHRZHFVZRZHQDK-OBFCCTQTSA-N MNXM25356 2',5'-Dihydroxy-4-methoxychalcone C16H14O4 0 270.28 InChI=1S/C16H14O4/c1-20-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17)5-9-16(14)19/h2-10,17,19H,1H3/b8-4+ COc1ccc(\C=C\C(=O)c2cc(O)ccc2O)cc1 lipidmaps:LMPK12120194 FUQGIYDZGLORRC-XBXARRHUSA-N MNXM25357 12,13-dihydroxy-11-methoxy-9-octadecenoic acid C19H35O5 -1 343.4787 InChI=1S/C19H36O5/c1-3-4-10-13-16(20)19(23)17(24-2)14-11-8-6-5-7-9-12-15-18(21)22/h11,14,16-17,19-20,23H,3-10,12-13,15H2,1-2H3,(H,21,22)/p-1/b14-11+ CCCCCC(O)C(O)C(OC)\C=C\CCCCCCCC([O-])=O lipidmaps:LMFA01080006 VLWJNSLOMXQTLE-SDNWHVSQSA-M MNXM25358 5,6alpha-epoxy-cholest-7-en-3beta,9alpha-diol C27H44O3 0 416.6365 InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23-27(30-23)16-19(28)11-12-25(27,5)26(22,29)14-13-24(20,21)4/h15,17-21,23,28-29H,6-14,16H2,1-5H3/t18-,19+,20-,21+,23+,24-,25-,26-,27+/m1/s1 [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C lipidmaps:LMST01010249 QIPMNTFZFUFTDE-BCBAPGJRSA-N MNXM25359 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C111H194N5O55 -1 2478.7291 InChI=1S/C111H195N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(133)116-58(59(130)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)52-152-104-86(145)84(143)93(68(50-124)161-104)164-107-87(146)97(77(136)62(44-118)155-107)167-101-72(113-55(5)127)81(140)91(66(48-122)158-101)162-106-88(147)99(79(138)63(45-119)154-106)169-103-74(115-57(7)129)96(166-105-85(144)83(142)75(134)53(3)153-105)94(69(51-125)160-103)165-108-89(148)98(78(137)64(46-120)156-108)168-102-73(114-56(6)128)82(141)92(67(49-123)159-102)163-109-90(149)100(80(139)65(47-121)157-109)171-111(110(150)151)42-60(131)71(112-54(4)126)95(170-111)76(135)61(132)43-117/h38,40,53,58-69,71-109,117-125,130-132,134-149H,8-37,39,41-52H2,1-7H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,133)(H,150,151)/p-1/b40-38+/t53?,58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,68?,69?,71+,72?,73?,74?,75+,76+,77-,78-,79-,80-,81+,82+,83?,84+,85-,86?,87?,88?,89?,90?,91+,92+,93+,94+,95?,96+,97-,98-,99-,100-,101-,102-,103-,104+,105+,106-,107-,108-,109-,111-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601ES04 JVLRIERDBCATFX-RAVSLVGGSA-M MNXM25360 3beta,12alpha-Dihydroxychol-5-en-24-oic Acid C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5,14,16-21,25-26H,4,6-13H2,1-3H3,(H,27,28)/p-1/t14-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010219 BSNCZSKCISVTHY-DNMQWNDWSA-M MNXM25362 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C95H166N5O41 -1 2034.344 InChI=1S/C95H167N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(115)100-56(57(112)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-128-91-78(123)77(122)81(63(48-105)132-91)135-92-79(124)86(82(64(49-106)133-92)136-88-68(97-53(4)109)75(120)72(117)60(45-102)129-88)139-90-70(99-55(6)111)84(74(119)62(47-104)131-90)138-93-80(125)87(83(65(50-107)134-93)137-89-69(98-54(5)110)76(121)73(118)61(46-103)130-89)141-95(94(126)127)43-58(113)67(96-52(3)108)85(140-95)71(116)59(114)44-101/h21-22,39,41,56-65,67-93,101-107,112-114,116-125H,7-20,23-38,40,42-51H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,115)(H,126,127)/p-1/b22-21-,41-39+/t56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,67+,68?,69?,70?,71+,72-,73-,74+,75+,76+,77+,78?,79?,80?,81+,82-,83-,84+,85?,86+,87+,88-,89-,90-,91+,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DQ07 SSKJJZYIUAWNCC-JUJXXDQQSA-M MNXM25363 2',4',6'-Trimethoxy-3,4-methylenedioxydihydrochalcone C19H20O6 0 344.3585 InChI=1S/C19H20O6/c1-21-13-9-17(22-2)19(18(10-13)23-3)14(20)6-4-12-5-7-15-16(8-12)25-11-24-15/h5,7-10H,4,6,11H2,1-3H3 COc1cc(OC)c(C(=O)CCc2ccc3OCOc3c2)c(OC)c1 lipidmaps:LMPK12120551 LWJGUEYGORYCIG-UHFFFAOYSA-N MNXM25364 Hirsutidin 3-glucoside C24H26O12 0 506.456 InChI=1S/C24H26O12/c1-31-11-6-13(26)12-8-17(35-24-22(30)21(29)20(28)18(9-25)36-24)23(34-14(12)7-11)10-4-15(32-2)19(27)16(5-10)33-3/h4-8,18,20-22,24-25,28-30H,9H2,1-3H3,(H-,26,27)/t18?,20-,21+,22?,24-/m1/s1 COc1cc([O-])c2cc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c([o+]c2c1)-c1cc(OC)c(O)c(OC)c1 lipidmaps:LMPK12010420 HOQYXINLVDTZAR-WXWBQYTQSA-N MNXM25365 2Z,8E-dodecadienoic acid C12H19O2 -1 195.2786 InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h4-5,10-11H,2-3,6-9H2,1H3,(H,13,14)/p-1/b5-4+,11-10- CCC\C=C\CCCC\C=C/C([O-])=O lipidmaps:LMFA01030234 FWXDEWYURMQUOL-MQZVTSARSA-M MNXM25366 7beta-Hydroxy-3-oxochola-1,4-dien-24-oic Acid C24H33O4 -1 385.517 InChI=1S/C24H34O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h8,10,12,14,17-20,22,26H,4-7,9,11,13H2,1-3H3,(H,27,28)/p-1/t14-,17-,18+,19+,20+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)CC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010282 DSJUPINAPLIUNZ-HRZOSYEASA-M MNXM25367 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C87H155N4O36 -1 1833.1673 InChI=1S/C87H156N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(104)91-53(54(101)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-116-83-72(111)70(109)76(59(46-95)119-83)123-84-73(112)71(110)75(60(47-96)120-84)122-82-65(90-52(5)100)78(68(107)58(45-94)118-82)125-85-74(113)80(77(61(48-97)121-85)124-81-64(89-51(4)99)69(108)67(106)57(44-93)117-81)127-87(86(114)115)42-55(102)63(88-50(3)98)79(126-87)66(105)56(103)43-92/h38,40,53-61,63-85,92-97,101-103,105-113H,6-37,39,41-49H2,1-5H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,114,115)/p-1/b40-38+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65?,66+,67-,68-,69+,70+,71+,72?,73?,74?,75-,76+,77-,78+,79?,80+,81-,82-,83+,84-,85-,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AZ05 ZIOFONUFLQCLCG-BMMAPMHNSA-M MNXM25368 Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C74H136N2O28 0 1501.8682 InChI=1S/C74H136N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-63(92)61(90)66(53(44-81)100-71)101-73-65(94)69(59(88)52(43-80)98-73)104-74-64(93)68(58(87)51(42-79)99-74)103-70-55(75-46(3)82)67(57(86)50(41-78)96-70)102-72-62(91)60(89)56(85)49(40-77)97-72/h36,38,47-53,55-74,77-81,83,85-94H,4-35,37,39-45H2,1-3H3,(H,75,82)(H,76,84)/b38-36+/t47-,48+,49?,50?,51?,52?,53?,55?,56-,57-,58-,59-,60-,61+,62?,63?,64?,65?,66+,67+,68-,69-,70-,71+,72-,73-,74+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DB05 LNXXPZRMWAEUBV-PJSGUDILSA-N MNXM25369 23S-methyl-5alpha-ergostan-3beta-ol C29H52O 0 416.7226 InChI=1S/C29H52O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h18-27,30H,8-17H2,1-7H3/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28-,29+/m0/s1 [H][C@@](C)(C[C@H](C)[C@H](C)C(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST01031074 KTGGCSVZUGUIFS-GNFRWFFXSA-N MNXM25370 (R)-3-Hydroxyhexanoyl-[acp] C6H11O2SR 0 CCC[C@@H](O)CC(=O)S[*] chebi:326 MNXM25371 Malvidin 3-(6''-p-caffeyglucoside) C32H29O15 -1 653.5642 InChI=1S/C32H30O15/c1-42-22-8-15(9-23(43-2)27(22)38)31-24(12-17-19(35)10-16(33)11-21(17)45-31)46-32-30(41)29(40)28(39)25(47-32)13-44-26(37)6-4-14-3-5-18(34)20(36)7-14/h3-12,25,28-30,32,39-41H,13H2,1-2H3,(H4-,33,34,35,36,37,38)/p-1/t25?,28-,29?,30?,32-/m1/s1 COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc([O-])c2cc1O[C@@H]1OC(COC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)C(O)C1O lipidmaps:LMPK12010384 LIEHUFTYLLDHTI-LWXJURJYSA-M MNXM25372 4'',5''-Dihydro-3,5,3',4'-tetrahydroxy-4'',6'',6''-trimethylpyrano[2,3:7,8]flavone C21H20O7 0 384.3793 InChI=1S/C21H20O7/c1-9-8-21(2,3)28-14-7-13(24)16-17(25)18(26)19(27-20(16)15(9)14)10-4-5-11(22)12(23)6-10/h4-7,9,22-24,26H,8H2,1-3H3 CC1CC(C)(C)Oc2cc(O)c3c(oc(-c4ccc(O)c(O)c4)c(O)c3=O)c12 lipidmaps:LMPK12112293 BTFODKJEEKUOHG-UHFFFAOYSA-N MNXM25373 4'-Hydroxy-2',4,6'-trimethoxychalcone C18H18O5 0 314.3325 InChI=1S/C18H18O5/c1-21-14-7-4-12(5-8-14)6-9-15(20)18-16(22-2)10-13(19)11-17(18)23-3/h4-11,19H,1-3H3/b9-6+ COc1ccc(\C=C\C(=O)c2c(OC)cc(O)cc2OC)cc1 lipidmaps:LMPK12120322 FQZORWOCAANBNC-RMKNXTFCSA-N MNXM25374 3,4,5,2',4',6'-Hexahydroxychalcone 2'-glucoside C21H21O12 -1 465.3848 InChI=1S/C21H22O12/c22-7-15-18(29)19(30)20(31)21(33-15)32-14-6-9(23)5-11(25)16(14)10(24)2-1-8-3-12(26)17(28)13(27)4-8/h1-6,15,18-23,25-31H,7H2/p-1/b2-1+ OCC1OC(Oc2cc(O)cc([O-])c2C(=O)\C=C\c2cc(O)c(O)c(O)c2)C(O)C(O)C1O lipidmaps:LMPK12120279 IPOCUOWOUDPGQK-OWOJBTEDSA-M MNXM25375 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C96H167N5O44 -2 2095.3614 InChI=1S/C96H169N5O44/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-66(118)101-55(56(113)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)50-132-90-77(125)76(124)80(63(47-106)135-90)138-91-78(126)86(144-95(93(128)129)41-57(114)67(97-51(3)109)84(142-95)71(119)59(116)43-102)82(65(49-108)136-91)140-89-70(100-54(6)112)83(74(122)62(46-105)134-89)141-92-79(127)87(81(64(48-107)137-92)139-88-69(99-53(5)111)75(123)73(121)61(45-104)133-88)145-96(94(130)131)42-58(115)68(98-52(4)110)85(143-96)72(120)60(117)44-103/h37,39,55-65,67-92,102-108,113-117,119-127H,7-36,38,40-50H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,112)(H,101,118)(H,128,129)(H,130,131)/p-2/b39-37+/t55-,56+,57?,58?,59+,60+,61?,62?,63?,64?,65?,67+,68+,69?,70?,71+,72+,73-,74-,75+,76+,77?,78?,79?,80+,81-,82-,83+,84?,85?,86+,87+,88-,89-,90+,91-,92-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BG04 YJZNPRPGAVJIBJ-CKYPYQRRSA-L MNXM25377 3alpha,12alpha-Dihydroxy-6-oxo-5beta-chol-7-en-24-oic Acid C24H35O5 -1 403.5322 InChI=1S/C24H36O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h11,13-14,16-19,21,25,27H,4-10,12H2,1-3H3,(H,28,29)/p-1/t13-,14-,16-,17+,18+,19+,21+,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])C3=CC(=O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010405 GDUPOKRLCLDOHZ-XWMSBXEFSA-M MNXM25378 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C89H159N4O36 -1 1861.2205 InChI=1S/C89H160N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(106)93-55(56(103)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-118-85-74(113)73(112)78(62(49-98)122-85)125-87-76(115)82(79(63(50-99)123-87)126-83-66(91-53(4)101)71(110)69(108)59(46-95)119-83)127-84-67(92-54(5)102)72(111)77(61(48-97)121-84)124-86-75(114)81(70(109)60(47-96)120-86)129-89(88(116)117)44-57(104)65(90-52(3)100)80(128-89)68(107)58(105)45-94/h40,42,55-63,65-87,94-99,103-105,107-115H,6-39,41,43-51H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,116,117)/p-1/b42-40+/t55-,56+,57?,58+,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70-,71+,72+,73+,74?,75?,76?,77+,78+,79-,80?,81-,82+,83-,84-,85+,86-,87-,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CW06 JQFAEZFXCUEKBL-JUGZUECBSA-M MNXM25379 2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone C21H21O4 -1 337.3896 InChI=1S/C21H22O4/c1-14(2)9-11-16-18(23)13-19(25-3)20(21(16)24)17(22)12-10-15-7-5-4-6-8-15/h4-10,12-13,23-24H,11H2,1-3H3/p-1/b12-10+ COc1cc(O)c(CC=C(C)C)c([O-])c1C(=O)\C=C\c1ccccc1 lipidmaps:LMPK12120215 GAIPTWIUKUYUNA-ZRDIBKRKSA-M MNXM25380 Cyanidin 3-robinobioside-5-(6-p-coumarylglucoside) C42H46O22 0 902.8014 InChI=1S/C42H46O22/c1-16-30(48)33(51)36(54)40(59-16)58-15-28-32(50)35(53)38(56)42(64-28)62-26-13-21-24(60-39(26)18-5-8-22(45)23(46)10-18)11-20(44)12-25(21)61-41-37(55)34(52)31(49)27(63-41)14-57-29(47)9-4-17-2-6-19(43)7-3-17/h2-13,16,27-28,30-38,40-42,48-56H,14-15H2,1H3,(H3-,43,44,45,46,47)/t16?,27?,28?,30-,31+,32-,33-,34-,35?,36?,37?,38?,40+,41+,42+/m0/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(COC(=O)\C=C\c6ccc(O)cc6)[C@@H](O)[C@H](O)C5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)C(O)C(O)[C@H]2O)C(O)[C@@H](O)[C@H]1O lipidmaps:LMPK12010106 JWDVHMNSSIJCIB-ZSGKNNKASA-N MNXM25381 KDNalpha2-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C79H143N2O31 -1 1616.9761 InChI=1S/C79H144N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(91)81-50(51(88)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)48-103-75-66(98)65(97)69(57(47-86)107-75)108-76-67(99)71(63(95)55(45-84)105-76)110-74-59(80-49(3)87)70(62(94)54(44-83)104-74)109-77-68(100)73(64(96)56(46-85)106-77)112-79(78(101)102)42-52(89)60(92)72(111-79)61(93)53(90)43-82/h38,40,50-57,59-77,82-86,88-90,92-100H,4-37,39,41-48H2,1-3H3,(H,80,87)(H,81,91)(H,101,102)/p-1/b40-38+/t50-,51+,52?,53+,54?,55?,56?,57?,59?,60+,61+,62+,63-,64-,65+,66?,67?,68?,69+,70+,71-,72?,73-,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EB06 PMDFRKLPQYOVGL-DJACAYJPSA-M MNXM25382 5,7,4'-Trihydroxyflavanone 7-O-arabinosylglucoside C26H30O14 0 566.508 InChI=1S/C26H30O14/c27-11-3-1-10(2-4-11)16-7-14(29)19-13(28)5-12(6-17(19)39-16)38-26-24(35)22(33)21(32)18(40-26)9-37-25-23(34)20(31)15(30)8-36-25/h1-6,15-16,18,20-28,30-35H,7-9H2/t15-,16?,18?,20?,21+,22-,23?,24?,25-,26+/m0/s1 O[C@H]1CO[C@@H](OCC2O[C@@H](Oc3cc(O)c4C(=O)CC(Oc4c3)c3ccc(O)cc3)C(O)[C@@H](O)[C@@H]2O)C(O)C1O lipidmaps:LMPK12140249 RDZXIOLHICKFEI-TYUVIVCPSA-N MNXM25383 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C77H138N3O31 -1 1601.9217 InChI=1S/C77H139N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(91)80-48(49(88)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-102-73-64(97)62(95)68(54(43-84)105-73)108-74-65(98)63(96)67(55(44-85)106-74)107-72-58(79-47(4)87)69(60(93)52(41-82)103-72)109-75-66(99)71(61(94)53(42-83)104-75)111-77(76(100)101)39-50(89)57(78-46(3)86)70(110-77)59(92)51(90)40-81/h35,37,48-55,57-75,81-85,88-90,92-99H,5-34,36,38-45H2,1-4H3,(H,78,86)(H,79,87)(H,80,91)(H,100,101)/p-1/b37-35+/t48-,49+,50?,51+,52?,53?,54?,55?,57+,58?,59+,60-,61-,62+,63+,64?,65?,66?,67-,68+,69+,70?,71-,72-,73+,74-,75-,77-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AY04 JXEMAUSFPSAUNQ-PYXKJZOZSA-M MNXM25384 4,14-dimethyl-hexadecanoic acid C18H35O2 -1 283.4698 InChI=1S/C18H36O2/c1-4-16(2)12-10-8-6-5-7-9-11-13-17(3)14-15-18(19)20/h16-17H,4-15H2,1-3H3,(H,19,20)/p-1 CCC(C)CCCCCCCCCC(C)CCC([O-])=O lipidmaps:LMFA01020045 BVGAZFZXQVVCMI-UHFFFAOYSA-M MNXM25385 Cyanidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside C48H56O29 0 1096.9408 InChI=1S/C48H56O29/c49-12-27-32(57)36(61)40(65)45(73-27)70-23-5-1-16(7-22(23)55)2-6-31(56)68-15-30-35(60)39(64)44(77-47-42(67)38(63)34(59)29(14-51)75-47)48(76-30)72-26-11-19-24(69-43(26)17-3-4-20(53)21(54)8-17)9-18(52)10-25(19)71-46-41(66)37(62)33(58)28(13-50)74-46/h1-11,27-30,32-42,44-51,57-67H,12-15H2,(H3-,52,53,54,55)/b6-2+/t27?,28?,29?,30?,32-,33-,34-,35-,36+,37+,38+,39?,40?,41?,42?,44-,45-,46-,47+,48-/m1/s1 OCC1O[C@@H](O[C@@H]2C(O)[C@H](O)C(COC(=O)\C=C\c3ccc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)c(O)c3)O[C@H]2Oc2cc3c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010180 IMBSEWKSUWYDQJ-GNEBUNJZSA-N MNXM25386 Fucalpha1-2Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C80H144N2O31 0 1629.9942 InChI=1S/C80H144N2O31/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(89)82-50(51(88)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)46-102-76-68(100)65(97)70(54(44-85)108-76)109-79-69(101)73(61(93)53(43-84)105-79)112-75-57(81-49(5)87)72(71(55(45-86)107-75)110-77-66(98)62(94)58(90)47(3)103-77)111-80-74(64(96)60(92)52(42-83)106-80)113-78-67(99)63(95)59(91)48(4)104-78/h20-21,38,40,47-48,50-55,57-80,83-86,88,90-101H,6-19,22-37,39,41-46H2,1-5H3,(H,81,87)(H,82,89)/b21-20-,40-38+/t47?,48?,50-,51+,52?,53?,54?,55?,57?,58+,59+,60-,61-,62?,63?,64-,65+,66-,67-,68?,69?,70+,71+,72+,73-,74?,75-,76+,77+,78+,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AI07 PPSZZCAOVNDROO-RGPSPKMASA-N MNXM25387 5,7-Dihydroxy-8,3',5'trimethoxyflavone C18H15O7 -1 343.308 InChI=1S/C18H16O7/c1-22-10-4-9(5-11(6-10)23-2)15-8-13(20)16-12(19)7-14(21)17(24-3)18(16)25-15/h4-8,19,21H,1-3H3/p-1 COc1cc(OC)cc(c1)-c1cc(=O)c2c(O)cc([O-])c(OC)c2o1 lipidmaps:LMPK12111336 KLKPEJIOCCWGEY-UHFFFAOYSA-M MNXM25388 N-(3-(hexadecanoyloxy)-heptadecanoyl)-L-ornithine C38H74N2O5 0 639.0046 InChI=1S/C38H74N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37(42)45-34(33-36(41)40-35(38(43)44)30-28-32-39)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,40,41)(H,43,44)/t34?,35-/m0/s1 [H][C@@](CCC[NH3+])(NC(=O)CC(CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C([O-])=O lipidmaps:LMFA00000003 GSCCUVDKVJUMTG-HTIIIDOHSA-N MNXM25389 5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone C18H15O9 -1 375.3068 InChI=1S/C18H16O9/c1-24-11-5-9(20)8(19)4-7(11)16-18(26-3)15(23)13-12(27-16)6-10(21)17(25-2)14(13)22/h4-6,19-22H,1-3H3/p-1 COc1cc(O)c(O)cc1-c1oc2cc([O-])c(OC)c(O)c2c(=O)c1OC lipidmaps:LMPK12113051 NEEAZBRBEVXSIZ-UHFFFAOYSA-M MNXM25390 6-bromo-5E,9Z-hexacosadienoic acid C26H46BrO2 -1 470.547 InChI=1S/C26H47BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(27)23-20-21-24-26(28)29/h17-18,23H,2-16,19-22,24H2,1H3,(H,28,29)/p-1/b18-17-,25-23- CCCCCCCCCCCCCCCC\C=C/CC\C(Br)=C\CCCC([O-])=O lipidmaps:LMFA01090017 IIPLCJVYXLOVIW-GNDNDAELSA-M MNXM25391 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C100H178N4O47 0 2188.4819 InChI=1S/C100H178N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(117)104-54(55(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-134-95-80(130)77(127)86(62(47-111)143-95)146-100-82(132)90(71(121)58(43-107)139-100)150-93-66(102-52(5)114)73(123)84(60(45-109)141-93)144-98-81(131)89(70(120)57(42-106)137-98)149-92-65(101-51(4)113)74(124)85(61(46-110)140-92)145-99-83(133)91(72(122)59(44-108)138-99)151-94-67(103-53(6)115)88(148-96-78(128)75(125)68(118)50(3)135-96)87(63(48-112)142-94)147-97-79(129)76(126)69(119)56(41-105)136-97/h37,39,50,54-63,65-100,105-112,116,118-133H,7-36,38,40-49H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,117)/b39-37+/t50?,54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68+,69-,70-,71-,72-,73+,74+,75?,76-,77+,78-,79?,80?,81?,82?,83?,84+,85+,86+,87+,88+,89-,90-,91-,92-,93-,94-,95+,96+,97-,98-,99-,100-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BD04 IKFRDUYBJGGQKC-NTWVQTDRSA-N MNXM25392 (-)-4,11,12a-Trihydroxy-9-methoxyrotenone C17H14O7 0 330.2889 InChI=1S/C17H14O7/c1-22-8-5-11(19)14-12(6-8)24-13-7-23-15-9(3-2-4-10(15)18)17(13,21)16(14)20/h2-6,13,18-19,21H,7H2,1H3 COc1cc(O)c2C(=O)C3(O)C(COc4c(O)cccc34)Oc2c1 lipidmaps:LMPK12060056 ZXZFBFOIMQWFPM-UHFFFAOYSA-N MNXM25393 hexadecyl tricosanoate C39H78O2 0 579.0354 InChI=1S/C39H78O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39(40)41-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3 CCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC lipidmaps:LMFA07010007 KVPNEQOFBDJTSL-UHFFFAOYSA-N MNXM25394 4'-Methoxychalcone C16H14O2 0 238.2812 InChI=1S/C16H14O2/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-12H,1H3/b12-7+ COc1ccc(cc1)C(=O)\C=C\c1ccccc1 lipidmaps:LMPK12120188 KJHHAPASNNVTSN-KPKJPENVSA-N MNXM25395 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C103H176N5O48 -3 2252.5059 InChI=1S/C103H179N5O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-71(126)107-59(60(120)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)55-143-95-83(134)82(133)86(69(52-114)146-95)148-97-85(136)93(156-103(100(141)142)46-63(123)75(108-72(127)54-116)91(154-103)81(132)68(51-113)151-101(98(137)138)44-61(121)73(104-56(3)117)89(152-101)77(128)64(124)47-109)87(70(53-115)147-97)149-94-76(106-58(5)119)88(79(130)66(49-111)144-94)150-96-84(135)92(80(131)67(50-112)145-96)155-102(99(139)140)45-62(122)74(105-57(4)118)90(153-102)78(129)65(125)48-110/h20-21,40,42,59-70,73-97,109-116,120-125,128-136H,6-19,22-39,41,43-55H2,1-5H3,(H,104,117)(H,105,118)(H,106,119)(H,107,126)(H,108,127)(H,137,138)(H,139,140)(H,141,142)/p-3/b21-20-,42-40+/t59-,60+,61?,62?,63?,64+,65+,66?,67?,68+,69?,70?,73+,74+,75+,76?,77+,78+,79-,80-,81+,82+,83?,84?,85?,86+,87-,88+,89?,90?,91?,92-,93+,94-,95+,96-,97-,101+,102-,103-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BW08 GNOIHISCWLADAO-DVEUJCTCSA-K MNXM25396 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C91H161N4O41 -1 1967.2548 InChI=1S/C91H162N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(108)95-52(53(105)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-123-86-75(118)73(116)80(60(46-101)129-86)133-89-77(120)83(69(112)57(43-98)126-89)135-85-65(94-51(5)104)71(114)79(59(45-100)128-85)132-88-76(119)82(68(111)56(42-97)125-88)134-84-64(93-50(4)103)70(113)78(58(44-99)127-84)131-87-74(117)72(115)67(110)61(130-87)48-124-91(90(121)122)40-54(106)63(92-49(3)102)81(136-91)66(109)55(107)41-96/h36,38,52-61,63-89,96-101,105-107,109-120H,6-35,37,39-48H2,1-5H3,(H,92,102)(H,93,103)(H,94,104)(H,95,108)(H,121,122)/p-1/b38-36+/t52-,53+,54?,55+,56?,57?,58?,59?,60?,61?,63+,64?,65?,66+,67-,68-,69-,70+,71+,72-,73+,74?,75?,76?,77?,78+,79+,80+,81?,82-,83-,84-,85-,86+,87-,88-,89-,91+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EH04 VHBTWFIXTNULTQ-COQUVIDESA-M MNXM25397 5,7-Dihydroxy-3,6,8,3',4',5'-hexamethoxyflavone C21H21O10 -1 433.386 InChI=1S/C21H22O10/c1-25-10-7-9(8-11(26-2)17(10)27-3)16-20(29-5)14(23)12-13(22)19(28-4)15(24)21(30-6)18(12)31-16/h7-8,22,24H,1-6H3/p-1 COc1cc(cc(OC)c1OC)-c1oc2c(OC)c([O-])c(OC)c(O)c2c(=O)c1OC lipidmaps:LMPK12113367 QXRNWRWFNALYGH-UHFFFAOYSA-M MNXM25398 5,7,3',5'-Tetrahydroxy-3,6,4'-trimethoxyflavone C18H15O9 -1 375.3068 InChI=1S/C18H16O9/c1-24-16-8(19)4-7(5-9(16)20)15-18(26-3)14(23)12-11(27-15)6-10(21)17(25-2)13(12)22/h4-6,19-22H,1-3H3/p-1 COc1c(O)cc(cc1O)-c1oc2cc([O-])c(OC)c(O)c2c(=O)c1OC lipidmaps:LMPK12113041 FPFLMCPZDZURSF-UHFFFAOYSA-M MNXM25399 NeuAcalpha2-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C95H167N4O41 -1 2021.3452 InChI=1S/C95H168N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(113)99-56(57(110)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-127-90-77(121)76(120)82(65(51-106)133-90)135-92-78(122)85(72(116)61(47-102)130-92)137-88-68(97-54(4)108)75(119)81(64(50-105)132-88)134-91-79(123)86(73(117)62(48-103)129-91)138-89-69(98-55(5)109)83(71(115)60(46-101)128-89)136-93-80(124)87(74(118)63(49-104)131-93)140-95(94(125)126)44-58(111)67(96-53(3)107)84(139-95)70(114)59(112)45-100/h20-21,40,42,56-65,67-93,100-106,110-112,114-124H,6-19,22-39,41,43-52H2,1-5H3,(H,96,107)(H,97,108)(H,98,109)(H,99,113)(H,125,126)/p-1/b21-20-,42-40+/t56-,57+,58?,59+,60?,61?,62?,63?,64?,65?,67+,68?,69?,70+,71+,72-,73-,74-,75+,76+,77?,78?,79?,80?,81+,82+,83+,84?,85-,86-,87-,88-,89-,90+,91-,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EL08 WDUHAXLTUJCQHC-XSMRWHEQSA-M MNXM25400 Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C76H139NO33 0 1594.9038 InChI=1S/C76H139NO33/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-52(85)77-44(45(84)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)43-99-71-61(94)58(91)66(50(41-82)104-71)106-73-62(95)59(92)67(51(42-83)105-73)107-74-63(96)69(55(88)47(38-79)101-74)109-76-65(98)70(56(89)49(40-81)103-76)110-75-64(97)68(54(87)48(39-80)102-75)108-72-60(93)57(90)53(86)46(37-78)100-72/h33,35,44-51,53-76,78-84,86-98H,3-32,34,36-43H2,1-2H3,(H,77,85)/b35-33+/t44-,45+,46?,47?,48?,49?,50?,51?,53-,54-,55-,56-,57-,58+,59+,60?,61?,62?,63?,64?,65?,66+,67-,68-,69-,70-,71+,72+,73-,74-,75+,76+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AN04 DBPDJYNQAGHLMG-KHSOERQJSA-N MNXM25402 3alpha-Hydroxy-5beta-chol-8-en-24-oic Acid C24H37O3 -1 373.5493 InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-17,19-20,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17-,19-,20+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@]1([H])CC3 lipidmaps:LMST04010206 JBGPYYPQEKGCOJ-GCIZHPIPSA-M MNXM25403 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Fucx1-xGalbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601FA00 MNXM25404 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C97H166N5O47 -3 2154.3629 InChI=1S/C97H169N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(120)102-54(55(114)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)49-136-89-77(127)76(126)80(64(47-108)139-89)141-91-79(129)87(149-97(94(134)135)41-58(117)69(100-52(5)112)85(147-97)75(125)63(46-107)144-95(92(130)131)39-56(115)67(98-50(3)110)83(145-95)71(121)59(118)42-103)81(65(48-109)140-91)142-88-70(101-53(6)113)82(73(123)61(44-105)137-88)143-90-78(128)86(74(124)62(45-106)138-90)148-96(93(132)133)40-57(116)68(99-51(4)111)84(146-96)72(122)60(119)43-104/h35,37,54-65,67-91,103-109,114-119,121-129H,7-34,36,38-49H2,1-6H3,(H,98,110)(H,99,111)(H,100,112)(H,101,113)(H,102,120)(H,130,131)(H,132,133)(H,134,135)/p-3/b37-35+/t54-,55+,56?,57?,58?,59+,60+,61?,62?,63+,64?,65?,67+,68+,69+,70?,71+,72+,73-,74-,75+,76+,77?,78?,79?,80+,81-,82+,83?,84?,85?,86-,87+,88-,89+,90-,91-,95+,96-,97-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AT03 YGYJTDMTLFIWST-KPBYPJJXSA-K MNXM25406 Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C64H117NO28 0 1348.6037 InChI=1S/C64H117NO28/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(71)37(65-44(72)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-84-60-52(80)49(77)56(42(34-69)88-60)90-62-53(81)50(78)57(43(35-70)89-62)91-63-54(82)59(47(75)40(32-67)86-63)93-64-55(83)58(46(74)41(33-68)87-64)92-61-51(79)48(76)45(73)39(31-66)85-61/h27,29,37-43,45-64,66-71,73-83H,3-26,28,30-36H2,1-2H3,(H,65,72)/b29-27+/t37-,38+,39?,40?,41?,42?,43?,45-,46-,47-,48-,49+,50+,51?,52?,53?,54?,55?,56+,57-,58-,59-,60+,61+,62-,63-,64+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AM01 NOERTIVWFGZQOO-GVOYABHPSA-N MNXM25407 3alpha,7alpha,12alpha-Trihydroxy-24-nor-5beta-cholan-23-al C23H38O4 0 378.5454 InChI=1S/C23H38O4/c1-13(7-9-24)16-4-5-17-21-18(12-20(27)23(16,17)3)22(2)8-6-15(25)10-14(22)11-19(21)26/h9,13-21,25-27H,4-8,10-12H2,1-3H3/t13-,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1 [H]C(=O)C[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04060002 SKDHOFYKSFRFMA-ZTSBSJDLSA-N MNXM25408 Galbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C68H127NO23 0 1326.7289 InChI=1S/C68H127NO23/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-52(75)69-46(47(74)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)45-85-65-59(82)56(79)62(50(43-72)88-65)90-67-60(83)57(80)63(51(44-73)89-67)91-68-61(84)64(54(77)49(42-71)87-68)92-66-58(81)55(78)53(76)48(41-70)86-66/h37,39,46-51,53-68,70-74,76-84H,3-36,38,40-45H2,1-2H3,(H,69,75)/b39-37+/t46-,47+,48?,49?,50?,51?,53-,54-,55-,56+,57+,58?,59?,60?,61?,62+,63-,64-,65+,66-,67-,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AO06 CTSXCHFFPRHAPR-WNYVYBQZSA-N MNXM25409 11E,13-Tetradecadien-1-ol C14H26O 0 210.3556 InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-4,15H,1,5-14H2/b4-3+ OCCCCCCCCCC\C=C\C=C lipidmaps:LMFA05000172 FNJYRTCQWWUNRH-ONEGZZNKSA-N MNXM25411 5beta-Cholane-3alpha,7alpha,12alpha-triol C24H42O3 0 378.5885 InChI=1S/C24H42O3/c1-5-6-14(2)17-7-8-18-22-19(13-21(27)24(17,18)4)23(3)10-9-16(25)11-15(23)12-20(22)26/h14-22,25-27H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04010311 PFZUIDNKXWIWBG-YHEMGIGTSA-N MNXM25412 3alpha,7beta-Dihydroxy-12-oxo-5alpha-cholan-24-oic Acid C24H37O5 -1 405.5481 InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010181 MIHNUBCEFJLAGN-LQBOHOEBSA-M MNXM25413 2Z,5Z-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h13-14,16-17H,2-12,15H2,1H3,(H,19,20)/p-1/b14-13-,17-16- CCCCCCCCCCCC\C=C/C\C=C/C([O-])=O lipidmaps:LMFA01030308 HTDYFMGWIACGSV-AUGURXLVSA-M MNXM25414 4,7-octadecadiynoic acid C18H27O2 -1 275.4063 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-10,13,16-17H2,1H3,(H,19,20)/p-1 CCCCCCCCCCC#CCC#CCCC([O-])=O lipidmaps:LMFA01030519 JSTBIUQACALUMP-UHFFFAOYSA-M MNXM25415 Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C104H183N5O53 0 2351.5675 InChI=1S/C104H183N5O53/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(125)109-52(53(124)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-143-99-81(138)79(136)90(63(46-119)153-99)158-104-85(142)94(73(130)58(41-114)148-104)162-98-68(108-51(6)123)77(134)89(62(45-118)152-98)157-103-84(141)93(72(129)57(40-113)147-103)161-97-67(107-50(5)122)76(133)88(61(44-117)151-97)156-102-83(140)92(71(128)56(39-112)146-102)160-96-66(106-49(4)121)75(132)87(60(43-116)150-96)155-101-82(139)91(70(127)55(38-111)145-101)159-95-65(105-48(3)120)74(131)86(59(42-115)149-95)154-100-80(137)78(135)69(126)54(37-110)144-100/h33,35,52-63,65-104,110-119,124,126-142H,7-32,34,36-47H2,1-6H3,(H,105,120)(H,106,121)(H,107,122)(H,108,123)(H,109,125)/b35-33+/t52-,53+,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68?,69-,70-,71-,72-,73-,74+,75+,76+,77+,78-,79+,80?,81?,82?,83?,84?,85?,86+,87+,88+,89+,90+,91-,92-,93-,94-,95-,96-,97-,98-,99+,100-,101-,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@@H](O[C@@H]%10OC(CO)[C@H](O)[C@H](O)C%10O)[C@H](O)C9NC(C)=O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EN02 MDIKEHWTYJIMIF-QHXZZOGLSA-N MNXM25416 Cyanidin 3-(6''-p-coumaryl-2''-sinapylsophoroside)-5-glucoside C53H56O27 0 1124.9955 InChI=1S/C53H56O27/c1-70-32-13-23(14-33(71-2)40(32)62)6-12-39(61)79-49-45(67)42(64)36(20-55)77-53(49)80-50-46(68)43(65)37(21-72-38(60)11-5-22-3-8-25(56)9-4-22)78-52(50)75-34-18-27-30(73-48(34)24-7-10-28(58)29(59)15-24)16-26(57)17-31(27)74-51-47(69)44(66)41(63)35(19-54)76-51/h3-18,35-37,41-47,49-55,63-69H,19-21H2,1-2H3,(H4-,56,57,58,59,60,61,62)/t35?,36?,37?,41-,42-,43-,44+,45+,46?,47?,49?,50-,51-,52-,53+/m1/s1 COc1cc(\C=C\C(=O)OC2[C@H](O[C@H]3[C@H](Oc4cc5c(O[C@@H]6OC(CO)[C@@H](O)[C@H](O)C6O)cc([O-])cc5[o+]c4-c4ccc(O)c(O)c4)OC(COC(=O)\C=C\c4ccc(O)cc4)[C@@H](O)C3O)OC(CO)[C@@H](O)[C@@H]2O)cc(OC)c1O lipidmaps:LMPK12010184 ONNRUPQNEBXWOW-NSYRPHSWSA-N MNXM25417 GlcBeta1-6GlcBeta-Caldarchaeol C98H192O16 0 1626.5635 InChI=1S/C98H192O16/c1-71-29-17-33-75(5)41-25-49-83(13)57-61-107-67-87(65-99)109-63-59-85(15)51-27-43-77(7)35-19-31-73(3)39-23-47-81(11)55-53-80(10)46-22-38-72(2)30-18-34-76(6)42-26-50-84(14)58-62-108-68-88(69-111-97-96(106)94(104)92(102)90(114-97)70-112-98-95(105)93(103)91(101)89(66-100)113-98)110-64-60-86(16)52-28-44-78(8)36-20-32-74(4)40-24-48-82(12)56-54-79(9)45-21-37-71/h71-106H,17-70H2,1-16H3/t71-,72-,73-,74-,75+,76+,77+,78+,79-,80-,81-,82-,83+,84+,85+,86+,87+,88-,89?,90?,91+,92+,93?,94?,95-,96-,97+,98+/m0/s1 [H][C@@]1(CO)COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@]([H])(CO[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)[C@@H](O)C(O)[C@@H]2O)COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO1 lipidmaps:LMGL02060005 CRTNZTPGZOLYIO-HRTFLUJMSA-N MNXM25418 2'-O-Methylphaseollidinisoflavan C21H24O4 0 340.4129 InChI=1S/C21H24O4/c1-13(2)4-7-18-19(23)9-8-17(21(18)24-3)15-10-14-5-6-16(22)11-20(14)25-12-15/h4-6,8-9,11,15,22-23H,7,10,12H2,1-3H3 COc1c(CC=C(C)C)c(O)ccc1C1COc2cc(O)ccc2C1 lipidmaps:LMPK12080007 ZEJRFMCOSHZBRD-UHFFFAOYSA-N MNXM25419 GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C76H139N3O28 0 1542.9202 InChI=1S/C76H139N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(88)79-49(50(87)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-98-74-65(95)63(93)69(54(44-83)102-74)105-75-66(96)64(94)68(55(45-84)103-75)104-73-58(78-48(4)86)70(60(90)52(42-81)100-73)106-76-67(97)71(61(91)53(43-82)101-76)107-72-57(77-47(3)85)62(92)59(89)51(41-80)99-72/h37,39,49-55,57-76,80-84,87,89-97H,5-36,38,40-46H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b39-37+/t49-,50+,51?,52?,53?,54?,55?,57?,58?,59+,60-,61-,62+,63+,64+,65?,66?,67?,68-,69+,70+,71-,72-,73-,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AE05 YTOXXMBYPWLMEK-CEYKMEERSA-N MNXM25420 Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C60H110N2O23 0 1227.515 InChI=1S/C60H110N2O23/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(68)38(62-44(69)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-78-58-52(76)50(74)55(43(35-66)82-58)84-60-53(77)56(47(71)41(33-64)80-60)85-57-45(61-37(3)67)48(72)54(42(34-65)81-57)83-59-51(75)49(73)46(70)40(32-63)79-59/h28,30,38-43,45-60,63-66,68,70-77H,4-27,29,31-36H2,1-3H3,(H,61,67)(H,62,69)/b30-28+/t38-,39+,40?,41?,42?,43?,45?,46-,47-,48+,49-,50+,51?,52?,53?,54+,55+,56-,57-,58+,59-,60-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AA01 SWEQYIMPZNQHLL-LUGMFAMHSA-N MNXM25421 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6(NeuAcbeta2-3Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-6(NeuAcbeta2-3Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-6(NeuAcbeta2-3Galbeta1-4GlcNAcbeta1-3)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C198H330N12O115 -4 4718.7524 InChI=1S/C198H334N12O115/c1-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-114(248)210-88(89(239)50-48-46-44-42-40-38-27-25-23-21-19-17-15-2)73-286-182-146(269)145(268)162(110(72-227)302-182)313-183-147(270)167(130(253)98(60-215)290-183)314-178-122(206-84(10)235)141(264)158(106(68-223)298-178)308-186-150(273)170(317-181-125(209-87(13)238)144(267)161(109(71-226)301-181)312-190-154(277)174(134(257)102(64-219)294-190)325-198(194(284)285)55-93(243)118(202-80(6)231)166(321-198)129(252)97(247)59-214)137(260)113(305-186)76-288-176-120(204-82(8)233)139(262)156(104(66-221)296-176)306-184-148(271)168(315-179-123(207-85(11)236)142(265)159(107(69-224)299-179)310-188-152(275)172(132(255)100(62-217)292-188)323-196(192(280)281)53-91(241)116(200-78(4)229)164(319-196)127(250)95(245)57-212)135(258)111(303-184)74-287-175-119(203-81(7)232)138(261)155(103(65-220)295-175)307-185-149(272)169(316-180-124(208-86(12)237)143(266)160(108(70-225)300-180)311-189-153(276)173(133(256)101(63-218)293-189)324-197(193(282)283)54-92(242)117(201-79(5)230)165(320-197)128(251)96(246)58-213)136(259)112(304-185)75-289-177-121(205-83(9)234)140(263)157(105(67-222)297-177)309-187-151(274)171(131(254)99(61-216)291-187)322-195(191(278)279)52-90(240)115(199-77(3)228)163(318-195)126(249)94(244)56-211/h28-29,48,50,88-113,115-190,211-227,239-247,249-277H,14-27,30-47,49,51-76H2,1-13H3,(H,199,228)(H,200,229)(H,201,230)(H,202,231)(H,203,232)(H,204,233)(H,205,234)(H,206,235)(H,207,236)(H,208,237)(H,209,238)(H,210,248)(H,278,279)(H,280,281)(H,282,283)(H,284,285)/p-4/b29-28-,50-48+/t88-,89+,90?,91?,92?,93?,94+,95+,96+,97+,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,115+,116+,117+,118+,119?,120?,121?,122?,123?,124?,125?,126+,127+,128+,129+,130-,131-,132-,133-,134-,135-,136-,137-,138+,139+,140+,141+,142+,143+,144+,145+,146?,147?,148?,149?,150?,151?,152?,153?,154?,155+,156+,157+,158+,159+,160+,161+,162+,163?,164?,165?,166?,167-,168-,169-,170-,171-,172-,173-,174-,175+,176+,177+,178-,179-,180-,181-,182+,183-,184-,185-,186-,187-,188-,189-,190-,195-,196-,197-,198-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO[C@@H]9OC(CO)[C@@H](O[C@@H]%10OC(CO)[C@H](O)[C@H](O[C@@]%11(CC(O)[C@@H](NC(C)=O)C(O%11)[C@H](O)[C@H](O)CO)C([O-])=O)C%10O)[C@H](O)C9NC(C)=O)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@@H](O[C@@H]%10OC(CO)[C@H](O)[C@H](O[C@@]%11(CC(O)[C@@H](NC(C)=O)C(O%11)[C@H](O)[C@H](O)CO)C([O-])=O)C%10O)[C@H](O)C9NC(C)=O)C8O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GD08 ZLDRAPOIAINTSD-CTDQEJRGSA-J MNXM25422 3'-Bromo-6'-hydroxy-2',4,4'-trimethoxychalcone C18H16BrO5 -1 392.221 InChI=1S/C18H17BrO5/c1-22-12-7-4-11(5-8-12)6-9-13(20)16-14(21)10-15(23-2)17(19)18(16)24-3/h4-10,21H,1-3H3/p-1/b9-6+ COc1ccc(\C=C\C(=O)c2c([O-])cc(OC)c(Br)c2OC)cc1 lipidmaps:LMPK12120312 PNMLJMWWFUWWKQ-RMKNXTFCSA-M MNXM25423 cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside C47H55O27 1051.935 NA seed:cpd29009 MNXM25424 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C94H164N4O43 -2 2038.3101 InChI=1S/C94H166N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(112)98-54(55(107)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-128-87-76(121)74(119)79(62(47-103)133-87)135-89-77(122)84(71(116)60(45-101)131-89)138-86-67(97-53(6)106)83(137-90-78(123)85(72(117)61(46-102)132-90)141-94(92(126)127)42-57(109)66(96-52(5)105)82(140-94)70(115)59(111)44-100)80(136-88-75(120)73(118)68(113)50(3)130-88)63(134-86)49-129-93(91(124)125)41-56(108)65(95-51(4)104)81(139-93)69(114)58(110)43-99/h37,39,50,54-63,65-90,99-103,107-111,113-123H,7-36,38,40-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,106)(H,98,112)(H,124,125)(H,126,127)/p-2/b39-37+/t50?,54-,55+,56?,57?,58+,59+,60?,61?,62?,63?,65+,66+,67?,68+,69+,70+,71-,72-,73?,74+,75-,76?,77?,78?,79+,80+,81?,82?,83+,84-,85-,86-,87+,88+,89-,90-,93+,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EA04 KIHTYHCJVWAQSI-PCWLGLSHSA-L MNXM25425 3alpha-Hydroxy-1,7-dioxo-5beta-cholan-24-oic Acid C24H35O5 -1 403.5322 InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,22+,23-,24+/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])C[C@H](O)CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010276 IVUZTHWHICWXQP-XLHJKXGJSA-M MNXM25426 5,8,4'-Trihydroxyflavanone C15H12O5 0 272.2528 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)14-10(17)5-6-11(18)15(14)20-13/h1-6,13,16-18H,7H2 Oc1ccc(cc1)C1CC(=O)c2c(O)ccc(O)c2O1 lipidmaps:LMPK12140104 SMRHIFAZRRVAQZ-UHFFFAOYSA-N MNXM25427 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C96H171N3O41 0 2023.3804 InChI=1S/C96H171N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-64(109)99-56(57(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-125-91-79(122)75(118)82(61(48-103)133-91)134-95-80(123)87(70(113)59(46-101)129-95)139-90-66(98-55(6)107)86(83(62(49-104)131-90)135-92-76(119)72(115)67(110)52(3)126-92)138-96-81(124)88(71(114)60(47-102)130-96)140-89-65(97-54(5)106)85(137-93-77(120)73(116)68(111)53(4)127-93)84(63(50-105)132-89)136-94-78(121)74(117)69(112)58(45-100)128-94/h21-22,41,43,52-53,56-63,65-96,100-105,108,110-124H,7-20,23-40,42,44-51H2,1-6H3,(H,97,106)(H,98,107)(H,99,109)/b22-21-,43-41+/t52?,53?,56-,57+,58?,59?,60?,61?,62?,63?,65?,66?,67+,68+,69-,70-,71-,72?,73?,74-,75+,76-,77-,78?,79?,80?,81?,82+,83+,84+,85+,86+,87-,88-,89-,90-,91+,92+,93+,94-,95-,96-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BC08 CLLYHEUIACEUTP-NRVBXDRCSA-N MNXM25428 Galalpha1-3(NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601GR00 MNXM25429 (2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone C18H18O6 0 330.3319 InChI=1S/C18H18O6/c1-21-10-7-12(19)17-13(20)9-15(24-16(17)8-10)11-5-4-6-14(22-2)18(11)23-3/h4-8,15,19H,9H2,1-3H3/t15-/m1/s1 COc1cc(O)c2C(=O)C[C@@H](Oc2c1)c1cccc(OC)c1OC lipidmaps:LMPK12140130 PWHHFNGLEOMEAA-OAHLLOKOSA-N MNXM25430 9S-hydroxy-2E-decenoic acid C10H17O3 -1 185.2407 InChI=1S/C10H18O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h6,8-9,11H,2-5,7H2,1H3,(H,12,13)/p-1/b8-6+/t9-/m0/s1 C[C@H](O)CCCCC\C=C\C([O-])=O lipidmaps:LMFA01050250 DZBLNYYGAKHAOJ-ORZBULNSSA-M MNXM25431 3Z-nonenoic acid C9H15O2 -1 155.2147 InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h6-7H,2-5,8H2,1H3,(H,10,11)/p-1/b7-6- CCCCC\C=C/CC([O-])=O lipidmaps:LMFA01030444 ZBPYTVBKHKUNHG-SREVYHEPSA-M MNXM25432 Fucalpha1-2Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0502AU00 MNXM25433 5,8,3',4',5'-Pentahydroxy-3,7-dimethoxyflavone C17H13O9 -1 361.2803 InChI=1S/C17H14O9/c1-24-10-5-7(18)11-14(23)17(25-2)15(26-16(11)13(10)22)6-3-8(19)12(21)9(20)4-6/h3-5,18-22H,1-2H3/p-1 COc1cc([O-])c2c(oc(-c3cc(O)c(O)c(O)c3)c(OC)c2=O)c1O lipidmaps:LMPK12113279 VRQATKHJSAQEAT-UHFFFAOYSA-M MNXM25434 Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C64H118N2O23 0 1283.6213 InChI=1S/C64H118N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(73)66-42(43(72)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-82-62-56(80)54(78)58(46(38-69)85-62)87-64-57(81)60(89-63-55(79)53(77)51(75)45(37-68)84-63)59(47(39-70)86-64)88-61-49(65-41(3)71)52(76)50(74)44(36-67)83-61/h32,34,42-47,49-64,67-70,72,74-81H,4-31,33,35-40H2,1-3H3,(H,65,71)(H,66,73)/b34-32+/t42-,43+,44?,45?,46?,47?,49?,50-,51-,52+,53-,54+,55?,56?,57?,58+,59-,60+,61-,62+,63+,64-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DO03 QQUKQMWZGGQMLH-WOEPGRLXSA-N MNXM25435 Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C79H142N3O31 -1 1629.9748 InChI=1S/C79H143N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(92)82-50(51(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-104-75-68(100)65(97)71(55(44-85)107-75)111-77-69(101)66(98)70(56(45-86)108-77)110-74-60(81-49(4)88)72(112-76-67(99)64(96)62(94)54(43-84)106-76)63(95)57(109-74)47-105-79(78(102)103)41-52(90)59(80-48(3)87)73(113-79)61(93)53(91)42-83/h37,39,50-57,59-77,83-86,89-91,93-101H,5-36,38,40-47H2,1-4H3,(H,80,87)(H,81,88)(H,82,92)(H,102,103)/p-1/b39-37+/t50-,51+,52?,53+,54?,55?,56?,57?,59+,60?,61+,62-,63-,64-,65+,66+,67?,68?,69?,70-,71+,72+,73?,74-,75+,76-,77-,79+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BM05 HVMPRKADFZRXGH-DLKQWKAGSA-M MNXM25436 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C90H161N3O37 0 1877.2392 InChI=1S/C90H161N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)72(111)78(60(48-98)123-86)125-88-76(115)73(112)79(61(49-99)124-88)126-89-77(116)81(68(107)58(46-96)121-89)128-85-64(92-53(5)101)80(67(106)57(45-95)120-85)127-90-83(130-87-74(113)71(110)65(104)51(3)118-87)82(69(108)59(47-97)122-90)129-84-63(91-52(4)100)70(109)66(105)56(44-94)119-84/h20-21,40,42,51,54-61,63-90,94-99,102,104-116H,6-19,22-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b21-20-,42-40+/t51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66-,67-,68-,69-,70+,71?,72+,73+,74-,75?,76?,77?,78+,79-,80+,81-,82-,83?,84+,85-,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AJ08 LLIQQKJZMNGJQG-XIAVLDRGSA-N MNXM25437 Lespedezaflavanone F C27H32O5 0 436.54 InChI=1S/C27H32O5/c1-15(2)7-9-18-13-19(10-12-22(18)31-6)23-14-21(28)24-26(30)20(11-8-16(3)4)25(29)17(5)27(24)32-23/h7-8,10,12-13,23,29-30H,9,11,14H2,1-6H3 COc1ccc(cc1CC=C(C)C)C1CC(=O)c2c(O)c(CC=C(C)C)c(O)c(C)c2O1 lipidmaps:LMPK12140344 WGAIGQOQWHEZHO-UHFFFAOYSA-N MNXM25438 Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C86H155N3O37 0 1823.1488 InChI=1S/C86H155N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(99)89-50(51(98)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-113-82-71(110)68(107)74(56(44-94)120-82)121-85-72(111)78(64(103)54(42-92)117-85)125-80-59(87-48(4)96)76(63(102)53(41-91)115-80)123-86-73(112)79(65(104)55(43-93)118-86)126-81-60(88-49(5)97)77(124-84-70(109)67(106)62(101)52(40-90)116-84)75(57(45-95)119-81)122-83-69(108)66(105)61(100)47(3)114-83/h36,38,47,50-57,59-86,90-95,98,100-112H,6-35,37,39-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,99)/b38-36+/t47?,50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61+,62-,63+,64-,65-,66?,67-,68+,69-,70?,71?,72?,73?,74+,75+,76+,77+,78-,79-,80-,81-,82+,83+,84-,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AM04 XWFLJSUQTSAMBV-QXBASFCNSA-N MNXM25439 Fucalpha1-2Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C66H121NO27 0 1360.6574 InChI=1S/C66H121NO27/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(73)67-40(41(72)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-85-62-55(82)52(79)58(44(36-70)89-62)91-64-56(83)53(80)59(45(37-71)90-64)92-65-57(84)60(49(76)43(35-69)87-65)93-66-61(51(78)48(75)42(34-68)88-66)94-63-54(81)50(77)47(74)39(3)86-63/h30,32,39-45,47-66,68-72,74-84H,4-29,31,33-38H2,1-3H3,(H,67,73)/b32-30+/t39?,40-,41+,42?,43?,44?,45?,47+,48-,49-,50?,51-,52+,53+,54-,55?,56?,57?,58+,59-,60-,61?,62+,63+,64-,65-,66+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AU02 XXDSAQUQSXFMQA-DIXJEVDRSA-N MNXM25440 Galbeta1-3(GlcNAcbeta1-6)GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C78H141N3O33 0 1648.9544 InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(90)81-46(47(89)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-103-75-66(100)63(97)69(51(40-85)108-75)111-77-67(101)64(98)70(52(41-86)109-77)112-78-68(102)72(59(93)50(39-84)107-78)114-74-56(80-45(4)88)71(113-76-65(99)62(96)58(92)49(38-83)106-76)60(94)53(110-74)43-104-73-55(79-44(3)87)61(95)57(91)48(37-82)105-73/h33,35,46-53,55-78,82-86,89,91-102H,5-32,34,36-43H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b35-33+/t46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57+,58-,59-,60-,61+,62-,63+,64+,65?,66?,67?,68?,69+,70-,71+,72-,73+,74-,75+,76-,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AF03 AZUIMFPMQKGLJB-DIQSWBHYSA-N MNXM25441 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C115H200N5O55 -1 2532.8195 InChI=1S/C115H201N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(136)120-62(63(133)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-156-108-92(150)90(148)99(72(54-128)165-108)169-110-93(151)101(82(140)67(49-123)159-110)171-106-77(118-60(6)131)86(144)96(70(52-126)163-106)167-111-94(152)102(84(142)73(166-111)56-157-105-76(117-59(5)130)85(143)98(69(51-125)162-105)170-113-104(89(147)81(139)66(48-122)161-113)173-109-91(149)88(146)79(137)57(3)158-109)172-107-78(119-61(7)132)87(145)97(71(53-127)164-107)168-112-95(153)103(83(141)68(50-124)160-112)175-115(114(154)155)46-64(134)75(116-58(4)129)100(174-115)80(138)65(135)47-121/h22-23,42,44,57,62-73,75-113,121-128,133-135,137-153H,8-21,24-41,43,45-56H2,1-7H3,(H,116,129)(H,117,130)(H,118,131)(H,119,132)(H,120,136)(H,154,155)/p-1/b23-22-,44-42+/t57?,62-,63+,64?,65+,66?,67?,68?,69?,70?,71?,72?,73?,75+,76?,77?,78?,79+,80+,81-,82-,83-,84-,85+,86+,87+,88?,89-,90+,91-,92?,93?,94?,95?,96+,97+,98+,99+,100?,101-,102-,103-,104?,105+,106-,107+,108+,109+,110-,111-,112-,113-,115-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FP08 WBMNLLHDIZISOD-YMZHQRJBSA-M MNXM25442 3beta-Hydroxy-5beta-chol-6-en-24-oic Acid C24H37O3 -1 373.5493 InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,15-21,25H,4,7-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C=C[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010203 AZFLHSKQKSZOET-WFVDQZAMSA-M MNXM25443 3alpha,7alpha-Dihydroxy-5beta-cholest-24-en-26-oic acid C27H43O4 -1 431.6285 InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h7,16,18-24,28-29H,5-6,8-15H2,1-4H3,(H,30,31)/p-1/b17-7+/t16-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1 [H][C@@](C)(CC\C=C(/C)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04030059 VEEPNZJORQZZNC-QFCSXWOPSA-M MNXM25444 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C93H163N4O42 -1 2009.2915 InChI=1S/C93H164N4O42/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-63(111)96-53(54(108)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)50-126-88-75(120)74(119)81(62(48-104)132-88)135-90-77(122)84(70(115)58(44-100)128-90)137-86-66(94-51(3)106)72(117)79(60(46-102)130-86)133-89-76(121)83(69(114)57(43-99)127-89)136-87-67(95-52(4)107)73(118)80(61(47-103)131-87)134-91-78(123)85(71(116)59(45-101)129-91)139-93(92(124)125)41-55(109)65(97-64(112)49-105)82(138-93)68(113)56(110)42-98/h19-20,37,39,53-62,65-91,98-105,108-110,113-123H,5-18,21-36,38,40-50H2,1-4H3,(H,94,106)(H,95,107)(H,96,111)(H,97,112)(H,124,125)/p-1/b20-19-,39-37+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,62?,65+,66?,67?,68+,69-,70-,71-,72+,73+,74+,75?,76?,77?,78?,79+,80+,81+,82?,83-,84-,85-,86-,87-,88+,89-,90-,91-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(=O)CO)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EO07 MZOHFLRXMAXVHP-OKFRBILPSA-M MNXM25445 Delphinidin 3-(6''-O-4-malyl-glucosyl)-5-glucoside C31H33O21 -1 741.5817 InChI=1S/C31H34O21/c32-7-18-22(39)24(41)26(43)30(51-18)49-16-4-10(33)3-15-11(16)5-17(28(48-15)9-1-12(34)21(38)13(35)2-9)50-31-27(44)25(42)23(40)19(52-31)8-47-20(37)6-14(36)29(45)46/h1-5,14,18-19,22-27,30-32,36,39-44H,6-8H2,(H4-,33,34,35,38,45,46)/p-1/t14?,18?,19-,22+,23-,24-,25?,26?,27-,30+,31?/m0/s1 OCC1O[C@@H](Oc2cc([O-])cc3[o+]c(c(OC4O[C@@H](COC(=O)CC(O)C([O-])=O)[C@H](O)C(O)[C@@H]4O)cc23)-c2cc(O)c(O)c(O)c2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010311 PHTJSTPAIIRNLP-LMMJSBOYSA-M MNXM25446 13-Docosynoic acid C22H39O2 -1 335.5444 InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-8,11-21H2,1H3,(H,23,24)/p-1 CCCCCCCCC#CCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030686 VUXNZDYAHSFXBM-UHFFFAOYSA-M MNXM25447 GlcNAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505CE00 MNXM25448 6-Hydroxydelphinidin 3-(6-malonylglucoside) C24H21O16 -1 565.4145 InChI=1S/C24H22O16/c25-9-1-7(2-10(26)18(9)32)23-13(3-8-12(38-23)4-11(27)19(33)17(8)31)39-24-22(36)21(35)20(34)14(40-24)6-37-16(30)5-15(28)29/h1-4,14,20-22,24,34-36H,5-6H2,(H6-,25,26,27,28,29,31,32,33)/p-1/t14?,20-,21+,22?,24-/m1/s1 O[C@H]1[C@H](O)C(COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c(O)c([O-])c(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)C1O lipidmaps:LMPK12010430 QXFOCULEMPJHGO-UYPISYCGSA-M MNXM25449 17-octadecynoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1H,3-17H2,(H,19,20)/p-1 [O-]C(=O)CCCCCCCCCCCCCCCC#C lipidmaps:LMFA01030575 DZIILFGADWDKMF-UHFFFAOYSA-M MNXM25450 6'-Hydroxy-4,2',3',4'-tetramethoxychalcone C19H20O6 0 344.3585 InChI=1S/C19H20O6/c1-22-13-8-5-12(6-9-13)7-10-14(20)17-15(21)11-16(23-2)18(24-3)19(17)25-4/h5-11,21H,1-4H3/b10-7+ COc1ccc(\C=C\C(=O)c2c(O)cc(OC)c(OC)c2OC)cc1 lipidmaps:LMPK12120345 FRISOFZUHCOQEC-JXMROGBWSA-N MNXM25451 2,2'-Dihydroxychalcone C15H11O3 -1 239.2466 InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/p-1/b10-9+ Oc1ccccc1\C=C\C(=O)c1ccccc1[O-] lipidmaps:LMPK12120186 KSHCTKZLHCSARH-MDZDMXLPSA-M MNXM25452 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C97H166N5O47 -3 2154.3629 InChI=1S/C97H169N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(120)102-54(55(113)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)48-136-89-77(127)76(126)80(63(46-107)139-89)142-91-79(129)87(149-97(94(134)135)41-58(116)69(100-52(5)111)85(147-97)73(123)61(119)44-105)81(64(47-108)140-91)143-88-70(101-53(6)112)82(75(125)65(141-88)49-137-95(92(130)131)39-56(114)67(98-50(3)109)83(145-95)71(121)59(117)42-103)144-90-78(128)86(74(124)62(45-106)138-90)148-96(93(132)133)40-57(115)68(99-51(4)110)84(146-96)72(122)60(118)43-104/h35,37,54-65,67-91,103-108,113-119,121-129H,7-34,36,38-49H2,1-6H3,(H,98,109)(H,99,110)(H,100,111)(H,101,112)(H,102,120)(H,130,131)(H,132,133)(H,134,135)/p-3/b37-35+/t54-,55+,56?,57?,58?,59+,60+,61+,62?,63?,64?,65?,67+,68+,69+,70?,71+,72+,73+,74-,75-,76+,77?,78?,79?,80+,81-,82+,83?,84?,85?,86-,87+,88-,89+,90-,91-,95+,96-,97-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BF03 CSWWGFDGBTVSMH-CCVJNGHBSA-K MNXM25453 1-O-[(6'-O-tetradecanoyl)-a-D-glucopyranosyl]-(2-tetradecanoyloxy)-eicosan-1-ol C54H104O9 0 897.3982 InChI=1S/C54H104O9/c1-4-7-10-13-16-19-22-23-24-25-26-29-30-33-36-39-42-47(62-50(56)44-41-38-35-32-28-21-18-15-12-9-6-3)45-61-54-53(59)52(58)51(57)48(63-54)46-60-49(55)43-40-37-34-31-27-20-17-14-11-8-5-2/h47-48,51-54,57-59H,4-46H2,1-3H3/t47?,48?,51-,52?,53+,54+/m1/s1 CCCCCCCCCCCCCCCCCCC(CO[C@H]1OC(COC(=O)CCCCCCCCCCCCC)[C@@H](O)C(O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC lipidmaps:LMFA13010008 NRUHQLRIRJUBOH-ZPSGEVILSA-N MNXM25454 GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C65H116N3O27 -1 1371.621 InChI=1S/C65H117N3O27/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-41(75)40(67-47(78)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)38-88-62-55(84)54(83)57(45(35-71)90-62)92-63-56(85)60(58(46(36-72)91-63)93-61-50(66-39(3)74)53(82)52(81)44(34-70)89-61)95-65(64(86)87)32-42(76)49(68-48(79)37-73)59(94-65)51(80)43(77)33-69/h28,30,40-46,49-63,69-73,75-77,80-85H,4-27,29,31-38H2,1-3H3,(H,66,74)(H,67,78)(H,68,79)(H,86,87)/p-1/b30-28+/t40-,41+,42?,43+,44?,45?,46?,49+,50?,51+,52-,53+,54+,55?,56?,57+,58-,59?,60+,61-,62+,63-,65-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CI01 YIOKOHCMDLHUNZ-CDWSFUACSA-M MNXM25455 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C104H182N6O53 0 2364.5663 InChI=1S/C104H182N6O53/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(125)52(110-64(126)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-144-100-82(139)81(138)87(62(44-119)154-100)156-101-83(140)93(77(134)59(41-116)151-101)162-98-69(109-51(7)124)90(74(131)58(40-115)149-98)159-104-86(143)94(163-99-68(108-50(6)123)89(73(130)57(39-114)150-99)158-103-85(142)92(76(133)61(43-118)153-103)161-97-66(106-48(4)121)80(137)71(128)55(37-112)148-97)78(135)63(155-104)46-145-95-67(107-49(5)122)88(72(129)56(38-113)146-95)157-102-84(141)91(75(132)60(42-117)152-102)160-96-65(105-47(3)120)79(136)70(127)54(36-111)147-96/h32,34,52-63,65-104,111-119,125,127-143H,8-31,33,35-46H2,1-7H3,(H,105,120)(H,106,121)(H,107,122)(H,108,123)(H,109,124)(H,110,126)/b34-32+/t52-,53+,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68?,69?,70-,71-,72+,73+,74+,75-,76-,77-,78-,79+,80+,81+,82?,83?,84?,85?,86?,87+,88+,89+,90+,91-,92-,93-,94-,95+,96-,97+,98-,99-,100+,101-,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BK01 RUNNTCSVHPBRDX-RBQBUHPQSA-N MNXM25456 Cyanidin 3-[6''-(4-glucosylferulyl)-sophoroside]-5-glucoside C49H58O29 0 1110.9674 InChI=1S/C49H58O29/c1-68-26-8-17(2-6-23(26)71-46-41(65)37(61)33(57)28(13-50)74-46)3-7-32(56)69-16-31-36(60)40(64)45(78-48-43(67)39(63)35(59)30(15-52)76-48)49(77-31)73-27-12-20-24(70-44(27)18-4-5-21(54)22(55)9-18)10-19(53)11-25(20)72-47-42(66)38(62)34(58)29(14-51)75-47/h2-12,28-31,33-43,45-52,57-67H,13-16H2,1H3,(H2-,53,54,55)/b7-3+/t28?,29?,30?,31?,33-,34-,35-,36-,37+,38+,39+,40?,41?,42?,43?,45-,46-,47-,48+,49-/m1/s1 COc1cc(\C=C\C(=O)OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C(O)[C@@H]2O)ccc1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O lipidmaps:LMPK12010181 DYGVXLHJKPMICV-DPVZUAQTSA-N MNXM25457 Galbeta1-3(GlcNAcbeta1-6)GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C80H145N3O33 0 1677.0076 InChI=1S/C80H145N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(92)83-48(49(91)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-105-77-68(102)65(99)71(53(42-87)110-77)113-79-69(103)66(100)72(54(43-88)111-79)114-80-70(104)74(61(95)52(41-86)109-80)116-76-58(82-47(4)90)73(115-78-67(101)64(98)60(94)51(40-85)108-78)62(96)55(112-76)45-106-75-57(81-46(3)89)63(97)59(93)50(39-84)107-75/h35,37,48-55,57-80,84-88,91,93-104H,5-34,36,38-45H2,1-4H3,(H,81,89)(H,82,90)(H,83,92)/b37-35+/t48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59+,60-,61-,62-,63+,64-,65+,66+,67?,68?,69?,70?,71+,72-,73+,74-,75+,76-,77+,78-,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AF04 YORANOPWUUYWMY-LCEMGPSKSA-N MNXM25458 NeuGcalpha2-8NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C90H158N4O41 -2 1952.2208 InChI=1S/C90H160N4O41/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-62(108)92-52(53(104)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)50-124-84-74(117)73(116)78(61(47-100)128-84)130-85-75(118)81(69(112)57(43-96)125-85)131-83-67(91-51(3)103)72(115)77(60(46-99)127-83)129-86-76(119)82(70(113)58(44-97)126-86)135-90(88(122)123)41-55(106)66(94-64(110)49-102)80(134-90)71(114)59(45-98)132-89(87(120)121)40-54(105)65(93-63(109)48-101)79(133-89)68(111)56(107)42-95/h36,38,52-61,65-86,95-102,104-107,111-119H,4-35,37,39-50H2,1-3H3,(H,91,103)(H,92,108)(H,93,109)(H,94,110)(H,120,121)(H,122,123)/p-2/b38-36+/t52-,53+,54?,55?,56+,57?,58?,59+,60?,61?,65+,66+,67?,68+,69-,70-,71+,72+,73+,74?,75?,76?,77+,78+,79?,80?,81-,82-,83-,84+,85-,86-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FG05 RSIRYCYSRNHZLB-OZDJABKQSA-L MNXM25459 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C89H157N4O36 -1 1859.2046 InChI=1S/C89H158N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(104)93-55(56(101)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-118-85-77(114)75(112)80(61(48-97)123-85)127-87-78(115)82(71(108)62(124-87)50-119-83-66(91-53(4)99)72(109)69(106)59(46-95)121-83)128-84-67(92-54(5)100)73(110)79(60(47-96)122-84)126-86-76(113)74(111)70(107)63(125-86)51-120-89(88(116)117)44-57(102)65(90-52(3)98)81(129-89)68(105)58(103)45-94/h20-21,40,42,55-63,65-87,94-97,101-103,105-115H,6-19,22-39,41,43-51H2,1-5H3,(H,90,98)(H,91,99)(H,92,100)(H,93,104)(H,116,117)/p-1/b21-20-,42-40+/t55-,56+,57?,58+,59?,60?,61?,62?,63?,65+,66?,67?,68+,69+,70-,71-,72+,73+,74-,75+,76?,77?,78?,79+,80+,81?,82-,83+,84-,85+,86-,87-,89+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FD08 KGPFAUQGETUAJC-PYJWWOQISA-M MNXM25460 Cyanidin 3-[6-(6-ferulylglucosyl)-2-xylosylgalactoside] C42H45O23 -1 917.7934 InChI=1S/C42H46O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h2-12,24,28-29,31-37,39-42,48,50-56H,13-15H2,1H3,(H4-,43,44,45,46,47,49)/p-1/t24-,28?,29?,31?,32-,33+,34+,35?,36-,37?,39?,40-,41+,42-/m1/s1 COc1cc(\C=C\C(=O)OCC2O[C@@H](OCC3O[C@@H](Oc4cc5c([O-])cc([O-])cc5[o+]c4-c4ccc(O)c(O)c4)C(O[C@@H]4OC[C@@H](O)C(O)[C@H]4O)C(O)[C@H]3O)C(O)[C@@H](O)[C@@H]2O)ccc1O lipidmaps:LMPK12010104 MUQNMJSHMPEZCV-OBTWBKSMSA-M MNXM25461 3alpha,11alpha,12alpha-Trihydroxy-5beta-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17-,18+,20-,21+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])[C@H](O)[C@H](O)[C@]12C lipidmaps:LMST04010370 ASTJGIPTRWBWLM-AATNWSJTSA-M MNXM25462 (8R)-8-hydroxynonanoic acid C9H17O3 -1 173.23 InChI=1S/C9H18O3/c1-8(10)6-4-2-3-5-7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/p-1/t8-/m1/s1 C[C@@H](O)CCCCCCC([O-])=O chebi:78839 ZQGUXJLCOPSLHD-MRVPVSSYSA-M MNXM25463 Galbeta1-4GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C76H138N2O28 0 1527.9055 InChI=1S/C76H138N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-73-65(94)63(92)69(55(46-83)102-73)104-75-67(96)71(60(89)53(44-81)99-75)106-76-66(95)70(59(88)52(43-80)100-76)105-72-57(77-48(3)84)61(90)68(54(45-82)101-72)103-74-64(93)62(91)58(87)51(42-79)98-74/h18-19,38,40,49-55,57-76,79-83,85,87-96H,4-17,20-37,39,41-47H2,1-3H3,(H,77,84)(H,78,86)/b19-18-,40-38+/t49-,50+,51?,52?,53?,54?,55?,57?,58-,59-,60-,61+,62-,63+,64?,65?,66?,67?,68+,69+,70-,71-,72-,73+,74-,75-,76+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DD08 MOPUNSWVEHVKGT-JVJVTAKLSA-N MNXM25464 GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C86H152N4O34 -2 1786.1346 InChI=1S/C86H154N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(103)90-55(56(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-115-81-73(109)72(108)75(62(49-94)117-81)119-82-74(110)79(76(63(50-95)118-82)120-80-67(89-54(5)98)71(107)69(105)60(47-92)116-80)124-86(84(113)114)45-58(101)66(88-53(4)97)78(123-86)70(106)61(48-93)121-85(83(111)112)44-57(100)65(87-52(3)96)77(122-85)68(104)59(102)46-91/h40,42,55-63,65-82,91-95,99-102,104-110H,6-39,41,43-51H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,103)(H,111,112)(H,113,114)/p-2/b42-40+/t55-,56+,57?,58?,59+,60?,61+,62?,63?,65+,66+,67?,68+,69-,70+,71+,72+,73?,74?,75+,76-,77?,78?,79+,80-,81+,82-,85+,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AN06 RAJYONVJQNVGEK-RKNCNHNOSA-L MNXM25465 7beta-Hydroxy-5beta-cholan-24-oic Acid C24H39O3 -1 375.5652 InChI=1S/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010012 JVMCMMXFADJQKU-KEUPPCRPSA-M MNXM25466 Fucalpha1-3GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C78H141N3O32 0 1632.955 InChI=1S/C78H141N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-54(90)81-47(48(89)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-102-75-65(99)62(96)69(52(41-85)107-75)110-77-66(100)63(97)68(53(42-86)108-77)109-73-55(79-45(4)87)71(59(93)49(38-82)104-73)112-78-67(101)72(60(94)51(40-84)106-78)113-74-56(80-46(5)88)70(58(92)50(39-83)105-74)111-76-64(98)61(95)57(91)44(3)103-76/h34,36,44,47-53,55-78,82-86,89,91-101H,6-33,35,37-43H2,1-5H3,(H,79,87)(H,80,88)(H,81,90)/b36-34+/t44?,47-,48+,49?,50?,51?,52?,53?,55?,56?,57+,58+,59-,60-,61?,62+,63+,64-,65?,66?,67?,68-,69+,70+,71+,72-,73-,74-,75+,76+,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AG03 NHDXDXKMOVFDSB-JHOJPHPHSA-N MNXM25467 NeuGcalpha2-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C79H140N3O37 -1 1723.9553 InChI=1S/C79H141N3O37/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-53(94)81-44(45(91)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)42-108-74-63(102)61(100)67(51(39-87)112-74)114-75-64(103)62(101)68(52(40-88)113-75)115-76-65(104)71(59(98)49(37-85)110-76)117-73-56(80-43(3)90)69(58(97)48(36-84)109-73)116-77-66(105)72(60(99)50(38-86)111-77)119-79(78(106)107)34-46(92)55(82-54(95)41-89)70(118-79)57(96)47(93)35-83/h30,32,44-52,55-77,83-89,91-93,96-105H,4-29,31,33-42H2,1-3H3,(H,80,90)(H,81,94)(H,82,95)(H,106,107)/p-1/b32-30+/t44-,45+,46?,47+,48?,49?,50?,51?,52?,55+,56?,57+,58-,59-,60-,61+,62+,63?,64?,65?,66?,67+,68-,69+,70?,71-,72-,73-,74+,75-,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(=O)CO)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AF02 MYTZSBPEIDFANA-CPOQHTNISA-M MNXM25468 3,5-Dihydroxy-7,8-dimethoxyflavone C17H14O6 0 314.2895 InChI=1S/C17H14O6/c1-21-11-8-10(18)12-13(19)14(20)15(9-6-4-3-5-7-9)23-17(12)16(11)22-2/h3-8,18,20H,1-2H3 COc1cc(O)c2c(oc(-c3ccccc3)c(O)c2=O)c1OC lipidmaps:LMPK12113094 CILMBWBPHLLNEH-UHFFFAOYSA-N MNXM25469 KDNalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C69H123N2O31 -1 1476.7103 InChI=1S/C69H124N2O31/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-41(78)40(71-48(81)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)38-93-65-56(88)55(87)60(47(37-76)97-65)99-66-57(89)61(52(84)44(34-73)94-66)100-64-49(70-39(3)77)54(86)59(46(36-75)96-64)98-67-58(90)63(53(85)45(35-74)95-67)102-69(68(91)92)32-42(79)50(82)62(101-69)51(83)43(80)33-72/h28,30,40-47,49-67,72-76,78-80,82-90H,4-27,29,31-38H2,1-3H3,(H,70,77)(H,71,81)(H,91,92)/p-1/b30-28+/t40-,41+,42?,43+,44?,45?,46?,47?,49?,50+,51+,52-,53-,54+,55+,56?,57?,58?,59+,60+,61-,62?,63-,64-,65+,66-,67-,69-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GE01 BKWZWSCEIINOQV-VSZHPHFXSA-M MNXM25470 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C104H186N4O46 0 2228.5888 InChI=1S/C104H186N4O46/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-68(120)108-59(60(119)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)53-137-99-86(135)83(132)89(67(52-115)146-99)147-102-87(136)91(76(125)63(48-111)142-102)150-97-70(106-57(6)117)80(129)88(66(51-114)145-97)148-103-94(153-100-84(133)81(130)72(121)54(3)138-100)93(78(127)64(49-112)143-103)152-98-71(107-58(7)118)90(75(124)62(47-110)141-98)149-104-95(154-101-85(134)82(131)73(122)55(4)139-101)92(77(126)65(50-113)144-104)151-96-69(105-56(5)116)79(128)74(123)61(46-109)140-96/h42,44,54-55,59-67,69-104,109-115,119,121-136H,8-41,43,45-53H2,1-7H3,(H,105,116)(H,106,117)(H,107,118)(H,108,120)/b44-42+/t54?,55?,59-,60+,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72+,73+,74-,75-,76-,77-,78-,79+,80+,81?,82?,83+,84-,85-,86?,87?,88+,89+,90+,91-,92-,93-,94?,95?,96+,97-,98+,99+,100+,101+,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AJ06 ZELOESOGKJRDBH-NMDXLKFXSA-N MNXM25471 9-pentadecen-1-ol C15H30O 0 226.3981 InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h6-7,16H,2-5,8-15H2,1H3/b7-6+ CCCCC\C=C\CCCCCCCCO lipidmaps:LMFA05000050 CMWLZVMFIMYXKI-VOTSOKGWSA-N MNXM25472 GalNAcbeta1-3Galalpha1-3Galalpha1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0505DN00 MNXM25473 NeuAcalpha2-6(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C98H172N4O44 -2 2110.4158 InChI=1S/C98H174N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(117)102-57(58(112)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-133-91-79(125)77(123)83(65(50-107)137-91)140-92-80(126)78(124)84(66(51-108)138-92)141-93-81(127)88(75(121)64(49-106)136-93)143-90-71(101-56(5)111)85(74(120)63(48-105)135-90)142-94-82(128)89(146-98(96(131)132)45-60(114)70(100-55(4)110)87(145-98)73(119)62(116)47-104)76(122)67(139-94)53-134-97(95(129)130)44-59(113)69(99-54(3)109)86(144-97)72(118)61(115)46-103/h40,42,57-67,69-94,103-108,112-116,118-128H,6-39,41,43-53H2,1-5H3,(H,99,109)(H,100,110)(H,101,111)(H,102,117)(H,129,130)(H,131,132)/p-2/b42-40+/t57-,58+,59?,60?,61+,62+,63?,64?,65?,66?,67?,69+,70+,71?,72+,73+,74-,75-,76-,77+,78+,79?,80?,81?,82?,83+,84-,85+,86?,87?,88-,89-,90-,91+,92-,93-,94-,97+,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AD06 PPUCTGJYEFCIAN-HVLGWUQASA-L MNXM25474 5,7,3'-Trihydroxy-2',4',5'-trimethoxyflavone C18H15O8 -1 359.3074 InChI=1S/C18H16O8/c1-23-14-6-9(17(24-2)16(22)18(14)25-3)12-7-11(21)15-10(20)4-8(19)5-13(15)26-12/h4-7,19-20,22H,1-3H3/p-1 COc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)c(OC)c(O)c1OC lipidmaps:LMPK12110949 IFWCMOJROJGCTG-UHFFFAOYSA-M MNXM25475 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C90H161N3O41 0 1941.2368 InChI=1S/C90H161N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-58(103)93-50(51(102)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)45-119-85-73(116)69(112)76(55(42-97)127-85)128-89-74(117)81(64(107)53(40-95)123-89)133-84-60(92-49(6)101)80(132-87-71(114)67(110)62(105)47(4)121-87)78(57(44-99)126-84)130-90-75(118)82(65(108)54(41-96)124-90)134-83-59(91-48(5)100)79(131-86-70(113)66(109)61(104)46(3)120-86)77(56(43-98)125-83)129-88-72(115)68(111)63(106)52(39-94)122-88/h35,37,46-47,50-57,59-90,94-99,102,104-118H,7-34,36,38-45H2,1-6H3,(H,91,100)(H,92,101)(H,93,103)/b37-35+/t46?,47?,50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61+,62+,63-,64-,65-,66?,67?,68-,69+,70-,71-,72?,73?,74?,75?,76+,77+,78+,79+,80+,81-,82-,83-,84-,85+,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AU03 DIMJJMTUCCGNKY-MKEKMGOESA-N MNXM25476 3alpha-Hydroxy-5beta-chol-6-en-24-oic Acid C24H37O3 -1 373.5493 InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,15-21,25H,4,7-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C=C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010202 AZFLHSKQKSZOET-HVATVPOCSA-M MNXM25477 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601GU00 MNXM25478 8-methyl-hexadecanedioic acid C17H30O4 -2 298.4188 InChI=1S/C17H32O4/c1-15(12-8-5-6-10-14-17(20)21)11-7-3-2-4-9-13-16(18)19/h15H,2-14H2,1H3,(H,18,19)(H,20,21)/p-2 CC(CCCCCCCC([O-])=O)CCCCCCC([O-])=O lipidmaps:LMFA01170027 AUZCEKNHWOIGQH-UHFFFAOYSA-L MNXM25479 GalNAcbeta1-3Galalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C85H149N4O41 -1 1883.0953 InChI=1S/C85H150N4O41/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(99)46(89-56(102)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-117-80-68(111)67(110)73(54(40-95)123-80)126-82-70(113)76(128-81-69(112)75(62(105)51(37-92)120-81)127-79-58(87-44(4)97)65(108)61(104)50(36-91)119-79)64(107)55(124-82)42-118-78-59(88-45(5)98)66(109)72(53(39-94)122-78)125-83-71(114)77(63(106)52(38-93)121-83)130-85(84(115)116)34-48(100)57(86-43(3)96)74(129-85)60(103)49(101)35-90/h30,32,46-55,57-83,90-95,99-101,103-114H,6-29,31,33-42H2,1-5H3,(H,86,96)(H,87,97)(H,88,98)(H,89,102)(H,115,116)/p-1/b32-30+/t46-,47+,48?,49+,50?,51?,52?,53?,54?,55?,57+,58?,59?,60+,61-,62-,63-,64-,65+,66+,67+,68?,69?,70?,71?,72+,73+,74?,75-,76-,77-,78+,79-,80+,81+,82-,83-,85-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GQ01 AFTFSPCKKNJIPX-YSWJQYGZSA-M MNXM25480 NeuAcalpha2-6GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) C75H136N3O26 -1 1495.8874 InChI=1S/C75H137N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(87)78-51(52(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-97-72-66(93)64(91)69(55(45-80)99-72)103-73-67(94)65(92)68(56(46-81)100-73)102-71-60(77-50(4)83)63(90)62(89)57(101-71)48-98-75(74(95)96)43-53(85)59(76-49(3)82)70(104-75)61(88)54(86)44-79/h39,41,51-57,59-73,79-81,84-86,88-94H,5-38,40,42-48H2,1-4H3,(H,76,82)(H,77,83)(H,78,87)(H,95,96)/p-1/b41-39+/t51-,52+,53?,54+,55?,56?,57?,59+,60?,61+,62-,63+,64+,65+,66?,67?,68-,69+,70?,71-,72+,73-,75+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EK06 ZBCYDRUYRLHDKX-JDSHQGBRSA-M MNXM25481 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C82H142N4O40 -2 1824.0088 InChI=1S/C82H144N4O40/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-46(96)45(85-55(101)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)42-115-76-65(108)64(107)68(53(39-91)118-76)120-78-67(110)74(126-82(80(113)114)34-48(98)58(86-56(102)41-93)72(124-82)61(104)50(100)36-88)69(54(40-92)119-78)121-75-59(84-44(4)95)70(62(105)51(37-89)116-75)122-77-66(109)73(63(106)52(38-90)117-77)125-81(79(111)112)33-47(97)57(83-43(3)94)71(123-81)60(103)49(99)35-87/h29,31,45-54,57-78,87-93,96-100,103-110H,5-28,30,32-42H2,1-4H3,(H,83,94)(H,84,95)(H,85,101)(H,86,102)(H,111,112)(H,113,114)/p-2/b31-29+/t45-,46+,47?,48?,49+,50+,51?,52?,53?,54?,57+,58+,59?,60+,61+,62-,63-,64+,65?,66?,67?,68+,69-,70+,71?,72?,73-,74+,75-,76+,77-,78-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BV01 KJKFRHYWFZWSIA-PYKRFORISA-L MNXM25482 GlcNAcbeta1-4Manbeta1-4Glcbeta-Cer lipidmaps:LMSP0508AA00 MNXM25483 Galbeta1-4GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C82H147N3O37 0 1767.0425 InChI=1S/C82H147N3O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(95)85-46(47(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-109-78-67(106)64(103)71(52(40-90)116-78)118-81-68(107)75(60(99)49(37-87)112-81)122-77-56(84-45(5)93)73(72(53(41-91)115-77)119-79-65(104)62(101)57(96)43(3)110-79)120-82-69(108)74(59(98)50(38-88)113-82)121-76-55(83-44(4)92)61(100)70(51(39-89)114-76)117-80-66(105)63(102)58(97)48(36-86)111-80/h32,34,43,46-53,55-82,86-91,94,96-108H,6-31,33,35-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,95)/b34-32+/t43?,46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57+,58-,59-,60-,61+,62?,63-,64+,65-,66?,67?,68?,69?,70+,71+,72+,73+,74-,75-,76-,77-,78+,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BD02 MUIJADDQWDTUFC-AZONEYGISA-N MNXM25485 6-Hydroxypelargonidin 3-rutinoside C27H30O15 0 594.5181 InChI=1S/C27H30O15/c1-9-17(30)21(34)23(36)26(39-9)38-8-16-20(33)22(35)24(37)27(42-16)41-15-6-12-14(7-13(29)19(32)18(12)31)40-25(15)10-2-4-11(28)5-3-10/h2-7,9,16-17,20-24,26-27,30,33-37H,8H2,1H3,(H3-,28,29,31,32)/t9?,16?,17-,20+,21?,22-,23-,24?,26+,27+/m0/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O)c([O-])c(O)cc4[o+]c3-c3ccc(O)cc3)C(O)[C@@H](O)[C@@H]2O)[C@@H](O)C(O)[C@H]1O lipidmaps:LMPK12010422 XIDHXEBXMRVDTC-SQYOHNCWSA-N MNXM25486 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C124H217N5O63 0 2786.0455 InChI=1S/C124H217N5O63/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-76(146)129-62(63(145)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)56-169-117-97(163)94(160)107(74(55-140)181-117)187-123-99(165)109(84(150)67(48-133)176-123)189-114-78(126-59(4)142)89(155)104(71(52-137)178-114)184-120-98(164)108(83(149)66(47-132)173-120)188-115-79(127-60(5)143)91(157)106(73(54-139)179-115)186-124-102(168)112(190-116-80(128-61(6)144)90(156)105(72(53-138)180-116)185-122-101(167)111(86(152)69(50-135)175-122)192-119-96(162)93(159)82(148)65(46-131)172-119)87(153)75(182-124)57-170-113-77(125-58(3)141)88(154)103(70(51-136)177-113)183-121-100(166)110(85(151)68(49-134)174-121)191-118-95(161)92(158)81(147)64(45-130)171-118/h21-22,41,43,62-75,77-124,130-140,145,147-168H,7-20,23-40,42,44-57H2,1-6H3,(H,125,141)(H,126,142)(H,127,143)(H,128,144)(H,129,146)/b22-21-,43-41+/t62-,63+,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,77?,78?,79?,80?,81-,82-,83-,84-,85-,86-,87-,88+,89+,90+,91+,92-,93-,94+,95?,96?,97?,98?,99?,100?,101?,102?,103+,104+,105+,106+,107+,108-,109-,110-,111-,112-,113+,114-,115-,116-,117+,118-,119+,120-,121-,122-,123-,124-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BY08 PCISNLNUZWLPSN-PTQYYXJLSA-N MNXM25487 2E,7Z-decadienoic acid C10H15O2 -1 167.2254 InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h3-4,8-9H,2,5-7H2,1H3,(H,11,12)/p-1/b4-3-,9-8+ CC\C=C/CCC\C=C\C([O-])=O lipidmaps:LMFA01030203 TYZLUUUDJFCVAL-VHPFQHCPSA-M MNXM25488 1-(8-[3]-ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine C48H84NO6P 0 802.1574 InChI=1S/C48H84NO6P/c1-49(2,3)26-29-54-56(50,51)55-33-36(53-28-15-11-7-5-9-13-17-35-19-21-42-44(31-35)48-40-25-23-38(40)46(42)48)32-52-27-14-10-6-4-8-12-16-34-18-20-41-43(30-34)47-39-24-22-37(39)45(41)47/h34-48H,4-33H2,1-3H3/t34?,35?,36-,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?/m1/s1 [H][C@@](COCCCCCCCCC1CCC2C(C1)C1C3CCC3C21)(COP([O-])(=O)OCC[N+](C)(C)C)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGP01040091 AURANEPHZONRDG-ROZFTRNKSA-N MNXM25489 5-Carboxypyranocyanidin 3-O-(6''-O-malonyl-beta-glucopyranoside) C27H20O16 -2 600.4392 InChI=1S/C27H22O16/c28-10-4-14-20-11(6-16(40-14)26(37)38)25(24(41-15(20)5-10)9-1-2-12(29)13(30)3-9)43-27-23(36)22(35)21(34)17(42-27)8-39-19(33)7-18(31)32/h1-6,17,21-23,27,34-36H,7-8H2,(H4-,28,29,30,31,32,37,38)/p-2/t17-,21-,22?,23?,27+/m1/s1 O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2c([o+]c3cc([O-])cc4oc(cc2c34)C([O-])=O)-c2ccc(O)c(O)c2)C(O)C1O lipidmaps:LMPK12010433 QYGZGEVHEDPHDA-BDBZDMETSA-L MNXM25490 Galbeta1-4GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C84H151N3O33 0 1731.098 InChI=1S/C84H151N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(97)87-52(53(96)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-109-81-71(106)68(103)76(58(47-92)114-81)118-83-72(107)69(104)75(59(48-93)115-83)116-80-62(86-51(4)95)77(64(99)55(44-89)110-80)119-84-73(108)78(65(100)56(45-90)112-84)120-79-61(85-50(3)94)66(101)74(57(46-91)113-79)117-82-70(105)67(102)63(98)54(43-88)111-82/h19-20,39,41,52-59,61-84,88-93,96,98-108H,5-18,21-38,40,42-49H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/b20-19-,41-39+/t52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63-,64-,65-,66+,67-,68+,69+,70?,71?,72?,73?,74-,75-,76+,77+,78-,79-,80-,81+,82-,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0503AD08 ZIOBWMZVUOKVLM-UOZLMONMSA-N MNXM25491 GalNAcbeta1-3(GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C74H135N3O28 0 1514.867 InChI=1S/C74H135N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(86)77-47(48(85)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-96-72-63(93)61(91)66(51(41-80)99-72)102-73-64(94)62(92)67(52(42-81)100-73)103-74-65(95)69(105-71-56(76-46(4)84)60(90)58(88)50(40-79)98-71)68(53(43-82)101-74)104-70-55(75-45(3)83)59(89)57(87)49(39-78)97-70/h35,37,47-53,55-74,78-82,85,87-95H,5-34,36,38-44H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b37-35+/t47-,48+,49?,50?,51?,52?,53?,55?,56?,57-,58-,59+,60+,61+,62+,63?,64?,65?,66+,67-,68-,69+,70-,71-,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BC04 IKLBASJBJVJHMP-AYEQBTTBSA-N MNXM25492 6-hydroxy-2,4-hexadienal C6H8O2 0 112.1265 InChI=1S/C6H8O2/c7-5-3-1-2-4-6-8/h1-5,8H,6H2/b3-1+,4-2+ [H]C(=O)\C=C\C=C\CO lipidmaps:LMFA06000017 PCYZGEHNECVSCF-ZPUQHVIOSA-N MNXM25493 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GlcNAcbeta1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C89H156N5O41 -1 1952.2004 InChI=1S/C89H157N5O41/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(109)94-50(51(106)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-122-85-72(117)71(116)75(57(42-99)126-85)129-86-73(118)80(76(58(43-100)127-86)130-82-62(91-47(4)103)69(114)66(111)54(39-96)123-82)133-84-64(93-49(6)105)78(68(113)56(41-98)125-84)132-87-74(119)81(77(59(44-101)128-87)131-83-63(92-48(5)104)70(115)67(112)55(40-97)124-83)135-89(88(120)121)37-52(107)61(90-46(3)102)79(134-89)65(110)53(108)38-95/h33,35,50-59,61-87,95-101,106-108,110-119H,7-32,34,36-45H2,1-6H3,(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,109)(H,120,121)/p-1/b35-33+/t50-,51+,52?,53+,54?,55?,56?,57?,58?,59?,61+,62?,63?,64?,65+,66-,67-,68+,69+,70+,71+,72?,73?,74?,75+,76-,77-,78+,79?,80+,81+,82-,83-,84-,85+,86-,87-,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DQ02 DCDUFQXTYNEZMU-RDGGMASMSA-M MNXM25494 4,2',3',4',6'-Pentahydroxy-5'-neryldihydrochalcone C25H30O6 0 426.5021 InChI=1S/C25H30O6/c1-15(2)5-4-6-16(3)7-13-19-22(28)21(24(30)25(31)23(19)29)20(27)14-10-17-8-11-18(26)12-9-17/h5,7-9,11-12,26,28-31H,4,6,10,13-14H2,1-3H3/b16-7- CC(C)=CCC\C(C)=C/Cc1c(O)c(O)c(O)c(C(=O)CCc2ccc(O)cc2)c1O lipidmaps:LMPK12120560 NMIIWAISRYUHLN-APSNUPSMSA-N MNXM25495 1-(O-alpha-D-glucopyranosyl)-(1,3S,25R)-hexacosanetriol C32H64O8 0 576.8458 InChI=1S/C32H64O8/c1-26(34)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-27(35)23-24-39-32-31(38)30(37)29(36)28(25-33)40-32/h26-38H,2-25H2,1H3/t26-,27+,28?,29-,30?,31+,32+/m1/s1 C[C@@H](O)CCCCCCCCCCCCCCCCCCCCC[C@H](O)CCO[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O lipidmaps:LMFA13010025 ZTDUIGVZKPFWOX-HFQAUVFUSA-N MNXM25496 2,6-Dimethyl-5-heptenoic acid C9H15O2 -1 155.2147 InChI=1S/C9H16O2/c1-7(2)5-4-6-8(3)9(10)11/h5,8H,4,6H2,1-3H3,(H,10,11)/p-1 CC(CCC=C(C)C)C([O-])=O lipidmaps:LMFA01030801 YZGRYUUGPWDZTQ-UHFFFAOYSA-M MNXM25497 2',4'-Dihydroxy-3,4-methylenedioxydihydrochalcone C16H14O5 0 286.2794 InChI=1S/C16H14O5/c17-11-3-4-12(14(19)8-11)13(18)5-1-10-2-6-15-16(7-10)21-9-20-15/h2-4,6-8,17,19H,1,5,9H2 Oc1ccc(C(=O)CCc2ccc3OCOc3c2)c(O)c1 lipidmaps:LMPK12120460 PMMLPVXGYVACMU-UHFFFAOYSA-N MNXM25498 NeuAcalpha2-3GalNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C83H147N4O36 -1 1777.061 InChI=1S/C83H148N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(100)87-49(50(97)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-112-79-68(107)67(106)72(57(44-93)117-79)119-81-69(108)75(64(103)54(41-90)115-81)120-77-60(85-47(4)95)66(105)71(56(43-92)116-77)118-80-70(109)76(65(104)55(42-91)114-80)121-78-61(86-48(5)96)74(63(102)53(40-89)113-78)123-83(82(110)111)38-51(98)59(84-46(3)94)73(122-83)62(101)52(99)39-88/h34,36,49-57,59-81,88-93,97-99,101-109H,6-33,35,37-45H2,1-5H3,(H,84,94)(H,85,95)(H,86,96)(H,87,100)(H,110,111)/p-1/b36-34+/t49-,50+,51?,52+,53?,54?,55?,56?,57?,59+,60?,61?,62+,63-,64-,65-,66+,67+,68?,69?,70?,71+,72+,73?,74+,75-,76-,77-,78-,79+,80-,81-,83-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FX03 ULMFMELYULVABN-KUZGCPINSA-M MNXM25499 12-Oxo-5beta-cholan-24-oic Acid C24H37O3 -1 373.5493 InChI=1S/C24H38O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-20H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16+,17+,18-,19+,20+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C lipidmaps:LMST04010132 RVGVSOKFBAOUCH-LDTZHDHYSA-M MNXM25500 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C111H192N5O59 -1 2540.7108 InChI=1S/C111H193N5O59/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-55(130)54(116-66(133)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)47-154-103-84(147)81(144)90(63(44-123)164-103)166-107-85(148)96(74(137)58(39-118)158-107)171-100-68(113-51(6)127)78(141)89(62(43-122)161-100)165-106-86(149)97(75(138)59(40-119)157-106)172-101-69(114-52(7)128)94(169-104-82(145)79(142)71(134)48(3)155-104)91(64(45-124)162-101)167-108-87(150)98(76(139)60(41-120)159-108)173-102-70(115-53(8)129)95(170-105-83(146)80(143)72(135)49(4)156-105)92(65(46-125)163-102)168-109-88(151)99(77(140)61(42-121)160-109)175-111(110(152)153)37-56(131)67(112-50(5)126)93(174-111)73(136)57(132)38-117/h33,35,48-49,54-65,67-109,117-125,130-132,134-151H,9-32,34,36-47H2,1-8H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,133)(H,152,153)/p-1/b35-33+/t48?,49?,54-,55+,56?,57+,58?,59?,60?,61?,62?,63?,64?,65?,67+,68?,69?,70?,71+,72+,73+,74-,75-,76-,77-,78+,79?,80?,81+,82-,83-,84?,85?,86?,87?,88?,89+,90+,91+,92+,93?,94+,95+,96-,97-,98-,99-,100-,101-,102-,103+,104+,105+,106-,107-,108-,109-,111-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FU01 WILCXQLXSIUFNS-RSLXXNOWSA-M MNXM25501 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(KDNalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C88H153N3O39 -2 1877.1542 InChI=1S/C88H155N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-62(105)91-52(53(100)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)49-119-82-71(112)70(111)74(60(47-96)122-82)124-84-73(114)80(130-88(86(117)118)42-55(102)65(106)78(128-88)67(108)57(104)44-93)75(61(48-97)123-84)125-81-64(90-51(4)99)76(68(109)58(45-94)120-81)126-83-72(113)79(69(110)59(46-95)121-83)129-87(85(115)116)41-54(101)63(89-50(3)98)77(127-87)66(107)56(103)43-92/h19-20,37,39,52-61,63-84,92-97,100-104,106-114H,5-18,21-36,38,40-49H2,1-4H3,(H,89,98)(H,90,99)(H,91,105)(H,115,116)(H,117,118)/p-2/b20-19-,39-37+/t52-,53+,54?,55?,56+,57+,58?,59?,60?,61?,63+,64?,65+,66+,67+,68-,69-,70+,71?,72?,73?,74+,75-,76+,77?,78?,79-,80+,81-,82+,83-,84-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CC07 RJYZBBRKCBOGIK-YGWHUCTHSA-L MNXM25502 Galbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C74H136N2O28 0 1501.8682 InChI=1S/C74H136N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-63(92)61(90)66(53(44-81)100-71)101-73-64(93)68(58(87)51(42-79)98-73)103-70-55(75-46(3)82)67(57(86)50(41-78)96-70)102-74-65(94)69(59(88)52(43-80)99-74)104-72-62(91)60(89)56(85)49(40-77)97-72/h36,38,47-53,55-74,77-81,83,85-94H,4-35,37,39-45H2,1-3H3,(H,75,82)(H,76,84)/b38-36+/t47-,48+,49?,50?,51?,52?,53?,55?,56-,57+,58-,59-,60-,61+,62?,63?,64?,65?,66+,67+,68-,69-,70-,71+,72-,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AQ05 KGTZNRIPCIZGMB-OSQNLZSFSA-N MNXM25503 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C68H119N3O29 -2 1442.6763 InChI=1S/C68H121N3O29/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(78)42(71-50(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-93-63-57(87)56(86)59(49(38-75)95-63)96-64-58(88)62(54(84)47(36-73)94-64)100-68(66(91)92)34-45(80)52(70-41(4)77)61(99-68)55(85)48(37-74)97-67(65(89)90)33-44(79)51(69-40(3)76)60(98-67)53(83)46(81)35-72/h29,31,42-49,51-64,72-75,78-81,83-88H,5-28,30,32-39H2,1-4H3,(H,69,76)(H,70,77)(H,71,82)(H,89,90)(H,91,92)/p-2/b31-29+/t42-,43+,44?,45?,46+,47?,48+,49?,51+,52+,53+,54-,55+,56+,57?,58?,59+,60?,61?,62-,63+,64-,67+,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AK01 WGTSGZPPZIZIMI-RAZMQBOVSA-L MNXM25504 3-Hydroxy-4-methoxy-8,9-methylenedioxypterocarpene C17H12O6 0 312.2736 InChI=1S/C17H12O6/c1-19-17-11(18)3-2-8-15-10(6-20-16(8)17)9-4-13-14(22-7-21-13)5-12(9)23-15/h2-5,18H,6-7H2,1H3 COc1c(O)ccc2-c3oc4cc5OCOc5cc4c3COc12 lipidmaps:LMPK12070153 GCMNUBMUFAKPBL-UHFFFAOYSA-N MNXM25505 Quercetin 3-rhamninoside C33H38O20 -2 754.6439 InChI=1S/C33H40O20/c1-9-19(38)23(42)25(44)32(49-9)52-29-20(39)10(2)48-31(27(29)46)47-8-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-15(37)6-12(34)7-16(18)50-28(30)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,29,31-40,42-46H,8H2,1-2H3/p-2/t9?,10?,17?,19-,20-,21-,23-,24?,25?,26?,27?,29-,31+,32-,33-/m0/s1 CC1O[C@@H](O[C@H]2[C@@H](O)C(C)O[C@@H](OCC3O[C@@H](Oc4c(oc5cc([O-])cc([O-])c5c4=O)-c4ccc(O)c(O)c4)C(O)C(O)[C@H]3O)C2O)C(O)[C@@H](O)[C@H]1O lipidmaps:LMPK12112056 MNIDWWPXTZZMMY-QZPHGGKVSA-L MNXM25506 Petunidin 3-O-[6-O-(4-O-(E)-caffeoyl-O-alpha-rhamnopyranosyl)-beta-glucopyranoside]-5-O-beta-glucopyranoside C43H48O24 0 948.8268 InChI=1S/C43H48O24/c1-15-39(67-29(49)6-4-16-3-5-20(46)21(47)7-16)35(55)38(58)41(61-15)60-14-28-32(52)34(54)37(57)43(66-28)64-26-12-19-23(62-40(26)17-8-22(48)30(50)25(9-17)59-2)10-18(45)11-24(19)63-42-36(56)33(53)31(51)27(13-44)65-42/h3-12,15,27-28,31-39,41-44,51-58H,13-14H2,1-2H3,(H4-,45,46,47,48,49,50)/t15?,27?,28?,31-,32-,33+,34+,35?,36?,37?,38+,39+,41-,42-,43-/m1/s1 COc1cc(cc(O)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c2cc1O[C@@H]1OC(CO[C@@H]2OC(C)[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)C(O)[C@@H]2O)[C@@H](O)[C@H](O)C1O lipidmaps:LMPK12010365 JUOSIPJKJLUJCA-MBGVAZAWSA-N MNXM25507 (9Z,12Z)-octadecadien-1-ol C18H34O 0 266.462 InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,19H,2-5,8,11-18H2,1H3/b7-6-,10-9- CCCCC\C=C/C\C=C/CCCCCCCCO chebi:73534 JXNPEDYJTDQORS-HZJYTTRNSA-N MNXM25508 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C79H139N4O36 -1 1720.9547 InChI=1S/C79H140N4O36/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(93)45(83-54(96)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-108-75-64(103)63(102)67(52(39-88)112-75)114-76-65(104)71(61(100)51(38-87)111-76)117-74-57(82-44(5)92)69(60(99)50(37-86)110-74)116-77-66(105)72(68(53(40-89)113-77)115-73-56(81-43(4)91)62(101)59(98)49(36-85)109-73)119-79(78(106)107)34-47(94)55(80-42(3)90)70(118-79)58(97)48(95)35-84/h30,32,45-53,55-77,84-89,93-95,97-105H,6-29,31,33-41H2,1-5H3,(H,80,90)(H,81,91)(H,82,92)(H,83,96)(H,106,107)/p-1/b32-30+/t45-,46+,47?,48+,49?,50?,51?,52?,53?,55+,56?,57?,58+,59-,60+,61-,62+,63+,64?,65?,66?,67+,68-,69+,70?,71-,72+,73-,74-,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DP01 FMTRWLHZRRYQLM-UPNVTYFXSA-M MNXM25509 KDNalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C61H112NO21 -1 1195.5366 InChI=1S/C61H113NO21/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-48(69)62-42(43(66)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)41-78-58-53(74)52(73)55(47(40-65)80-58)81-59-54(75)57(51(72)46(39-64)79-59)83-61(60(76)77)37-44(67)49(70)56(82-61)50(71)45(68)38-63/h33,35,42-47,49-59,63-68,70-75H,3-32,34,36-41H2,1-2H3,(H,62,69)(H,76,77)/p-1/b35-33+/t42-,43+,44?,45+,46?,47?,49+,50+,51-,52+,53?,54?,55+,56?,57-,58+,59-,61-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DH04 QMZAZILTZNUIGX-QWSHRKCXSA-M MNXM25510 Galalpha1-3(Fucalpha1-2)Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C88H160N2O36 0 1822.2038 InChI=1S/C88H160N2O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(98)90-53(54(97)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-113-83-74(111)70(107)76(58(47-94)120-83)121-87-75(112)79(65(102)56(45-92)117-87)124-82-61(89-52(5)96)78(77(59(48-95)119-82)122-84-71(108)67(104)62(99)50(3)114-84)123-88-81(126-85-72(109)68(105)63(100)51(4)115-85)80(66(103)57(46-93)118-88)125-86-73(110)69(106)64(101)55(44-91)116-86/h40,42,50-51,53-59,61-88,91-95,97,99-112H,6-39,41,43-49H2,1-5H3,(H,89,96)(H,90,98)/b42-40+/t50?,51?,53-,54+,55?,56?,57?,58?,59?,61?,62+,63+,64-,65-,66-,67?,68?,69-,70+,71-,72-,73?,74?,75?,76+,77+,78+,79-,80-,81?,82-,83+,84+,85+,86+,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AG06 UYUHZQDWKIOOTD-FVALUQOCSA-N MNXM25511 13Z,16Z-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,5-6H,4,7-17H2,1H3,(H,19,20)/p-1/b3-2-,6-5- C\C=C/C\C=C/CCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030304 NWHQABJQXFAPON-QFBDUHRLSA-M MNXM25512 GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C78H142N2O33 0 1635.9557 InChI=1S/C78H142N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-54(89)80-46(47(88)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)44-102-74-63(97)61(95)68(52(42-85)107-74)109-75-64(98)62(96)69(53(43-86)108-75)110-76-66(100)71(58(92)50(40-83)104-76)112-78-67(101)72(59(93)51(41-84)106-78)113-77-65(99)70(57(91)49(39-82)105-77)111-73-55(79-45(3)87)60(94)56(90)48(38-81)103-73/h34,36,46-53,55-78,81-86,88,90-101H,4-33,35,37-44H2,1-3H3,(H,79,87)(H,80,89)/b36-34+/t46-,47+,48?,49?,50?,51?,52?,53?,55?,56-,57-,58-,59-,60+,61+,62+,63?,64?,65?,66?,67?,68+,69-,70-,71-,72-,73-,74+,75-,76-,77+,78+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AQ04 CVEADQNRLVRFBS-SOCPKNOPSA-N MNXM25513 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan C18H12O8 0 356.2831 InChI=1S/C18H12O8/c1-21-12-5-11-14(17(22-2)15(12)19)16-13(18(20)26-11)7-3-9-10(24-6-23-9)4-8(7)25-16/h3-5,19H,6H2,1-2H3 COc1cc2oc(=O)c3c4cc5OCOc5cc4oc3c2c(OC)c1O lipidmaps:LMPK12090048 POCRQIUFZUZJBZ-UHFFFAOYSA-N MNXM25514 5,7-Dihydroxy-8-methoxy-3,4'-diprenyloxyflavone C26H27O7 -1 451.4889 InChI=1S/C26H28O7/c1-15(2)10-12-31-18-8-6-17(7-9-18)23-26(32-13-11-16(3)4)22(29)21-19(27)14-20(28)24(30-5)25(21)33-23/h6-11,14,27-28H,12-13H2,1-5H3/p-1 COc1c([O-])cc(O)c2c1oc(-c1ccc(OCC=C(C)C)cc1)c(OCC=C(C)C)c2=O lipidmaps:LMPK12113145 MOGCFWQNDOTUML-UHFFFAOYSA-M MNXM25515 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C87H153N4O41 -1 1911.1485 InChI=1S/C87H154N4O41/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(103)91-48(49(100)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-119-82-73(115)70(112)77(55(41-96)125-82)130-85-74(116)79(65(107)56(126-85)43-120-80-60(89-46(4)98)66(108)75(53(39-94)123-80)128-83-71(113)68(110)63(105)52(38-93)122-83)131-81-61(90-47(5)99)67(109)76(54(40-95)124-81)129-84-72(114)69(111)64(106)57(127-84)44-121-87(86(117)118)36-50(101)59(88-45(3)97)78(132-87)62(104)51(102)37-92/h32,34,48-57,59-85,92-96,100-102,104-116H,6-31,33,35-44H2,1-5H3,(H,88,97)(H,89,98)(H,90,99)(H,91,103)(H,117,118)/p-1/b34-32+/t48-,49+,50?,51+,52?,53?,54?,55?,56?,57?,59+,60?,61?,62+,63-,64-,65-,66+,67+,68-,69-,70+,71?,72?,73?,74?,75+,76+,77+,78?,79-,80+,81-,82+,83-,84-,85-,87+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FE02 YHHCNTWSLPAUIV-HANBCGSNSA-M MNXM25516 18-methyl-5Z,9Z-eicosadienoic acid C21H37O2 -1 321.5178 InChI=1S/C21H38O2/c1-3-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(22)23/h4-5,11,13,20H,3,6-10,12,14-19H2,1-2H3,(H,22,23)/p-1/b5-4-,13-11- CCC(C)CCCCCCC\C=C/CC\C=C/CCCC([O-])=O lipidmaps:LMFA01020225 ZCRBEWRYMZXYQH-AMGMABBJSA-M MNXM25517 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(Galx1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6}Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C105H182N5O55 -1 2394.5696 InChI=1S/C105H183N5O55/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(123)52(110-64(126)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-146-98-83(141)80(138)89(62(44-118)155-98)159-101-84(142)91(72(130)56(38-112)149-101)161-96-67(108-50(6)121)76(134)86(60(42-116)153-96)157-100-82(140)79(137)71(129)63(156-100)46-147-95-66(107-49(5)120)75(133)88(59(41-115)152-95)160-103-94(163-99-81(139)78(136)69(127)47(3)148-99)93(74(132)58(40-114)151-103)162-97-68(109-51(7)122)77(135)87(61(43-117)154-97)158-102-85(143)92(73(131)57(39-113)150-102)165-105(104(144)145)36-54(124)65(106-48(4)119)90(164-105)70(128)55(125)37-111/h32,34,47,52-63,65-103,111-118,123-125,127-143H,8-31,33,35-46H2,1-7H3,(H,106,119)(H,107,120)(H,108,121)(H,109,122)(H,110,126)(H,144,145)/p-1/b34-32+/t47?,52-,53+,54?,55+,56?,57?,58?,59?,60?,61?,62?,63?,65+,66?,67?,68?,69+,70+,71-,72-,73-,74-,75+,76+,77+,78?,79-,80+,81-,82?,83?,84?,85?,86+,87+,88+,89+,90?,91-,92-,93-,94?,95+,96-,97-,98+,99+,100-,101-,102-,103-,105-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FC01 PZTDXEUXRPZAPZ-NOXNNXMNSA-M MNXM25518 Galalpha1-4GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0502BA00 MNXM25519 2,2',4'-Trihydroxy-6'-methoxychalcone C16H13O5 -1 285.272 InChI=1S/C16H14O5/c1-21-15-9-11(17)8-14(20)16(15)13(19)7-6-10-4-2-3-5-12(10)18/h2-9,17-18,20H,1H3/p-1/b7-6+ COc1cc(O)cc([O-])c1C(=O)\C=C\c1ccccc1O lipidmaps:LMPK12120204 UTZASYFUQKMLRQ-VOTSOKGWSA-M MNXM25520 5-bromo-1-isopropyl-2,5a-dimethyl-decahydro-cyclopropa[a]inden-2-ol C15H24O 0 220.3505 InChI=1S/C15H24O/c1-8(2)12-10-7-15(4)11(16)6-5-9(3)14(15)13(10)12/h8,10-14,16H,3,5-7H2,1-2,4H3/t10-,11+,12-,13-,14-,15-/m1/s1 [H][C@]12C[C@]3(C)[C@@H](O)CCC(=C)[C@]3([H])[C@@]1([H])[C@@H]2C(C)C lipidmaps:LMPR0103230001 WVVFQZGQVPKOMT-RBTXIFOQSA-N MNXM25521 3-O-(Rhaa1-4Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-22R-methoxy-(25R)-furost-5-en-3beta,26-diol C59H100O26 0 1225.4097 InChI=1S/C59H100O26/c1-10-31-34(85-59(8,74-9)18-13-24(2)23-75-52-44(69)42(67)39(64)35(21-60)80-52)20-33-30-12-11-28-19-29(14-16-57(28,6)32(30)15-17-58(31,33)7)79-56-51(84-54-46(71)41(66)38(63)26(4)77-54)48(73)50(36(22-61)81-56)83-55-47(72)43(68)49(27(5)78-55)82-53-45(70)40(65)37(62)25(3)76-53/h11,24-27,29-56,60-73H,10,12-23H2,1-9H3/t24-,25?,26?,27?,29+,30-,31+,32+,33+,34+,35?,36?,37+,38+,39-,40?,41?,42+,43?,44?,45-,46+,47-,48+,49+,50-,51?,52-,53+,54+,55+,56-,57+,58-,59+/m1/s1 [H][C@@]12C[C@H](O[C@@](C)(CC[C@@H](C)CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)OC)[C@H](CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)O[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(C)[C@H](O[C@@H]3OC(C)[C@H](O)C(O)[C@H]3O)C(O)[C@H]2O)[C@H](O)C1O[C@@H]1OC(C)[C@H](O)C(O)[C@@H]1O lipidmaps:LMST01070013 WHXVEDLFJIXPGD-XHZAAZFGSA-N MNXM25522 NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C79H142N3O31 -1 1629.9748 InChI=1S/C79H143N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(92)82-50(51(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-104-75-68(100)66(98)71(56(45-86)108-75)111-77-69(101)73(63(95)54(43-84)106-77)112-74-60(81-49(4)88)64(96)70(55(44-85)107-74)110-76-67(99)65(97)62(94)57(109-76)47-105-79(78(102)103)41-52(90)59(80-48(3)87)72(113-79)61(93)53(91)42-83/h37,39,50-57,59-77,83-86,89-91,93-101H,5-36,38,40-47H2,1-4H3,(H,80,87)(H,81,88)(H,82,92)(H,102,103)/p-1/b39-37+/t50-,51+,52?,53+,54?,55?,56?,57?,59+,60?,61+,62-,63-,64+,65-,66+,67?,68?,69?,70+,71+,72?,73-,74-,75+,76-,77-,79+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601ED05 WJAOFBVOGKYWPC-DSFKHTMTSA-M MNXM25523 Fucalpha1-2Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C80H144N2O32 0 1645.9936 InChI=1S/C80H144N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(90)82-49(50(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-103-76-67(100)65(98)70(55(45-87)109-76)110-78-69(102)73(62(95)54(44-86)106-78)113-79-68(101)72(61(94)53(43-85)107-79)112-75-57(81-48(4)88)71(60(93)52(42-84)105-75)111-80-74(64(97)59(92)51(41-83)108-80)114-77-66(99)63(96)58(91)47(3)104-77/h19-20,37,39,47,49-55,57-80,83-87,89,91-102H,5-18,21-36,38,40-46H2,1-4H3,(H,81,88)(H,82,90)/b20-19-,39-37+/t47?,49-,50+,51?,52?,53?,54?,55?,57?,58+,59-,60-,61-,62-,63?,64-,65+,66-,67?,68?,69?,70+,71+,72-,73-,74?,75-,76+,77+,78-,79+,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DK07 XCISOTPYHHZLLD-KHJCWEGESA-N MNXM25524 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(GalNAcbeta1-4Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C98H173N5O43 0 2109.4299 InChI=1S/C98H173N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(116)103-56(57(115)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-131-95-81(127)79(125)87(63(48-109)138-95)143-98-84(130)90(146-97-83(129)89(74(120)61(46-107)136-97)145-94-70(102-55(6)114)88(73(119)60(45-106)135-94)144-93-68(100-53(4)112)77(123)72(118)59(44-105)134-93)75(121)65(140-98)51-132-91-69(101-54(5)113)78(124)85(62(47-108)137-91)142-96-82(128)80(126)86(64(49-110)139-96)141-92-67(99-52(3)111)76(122)71(117)58(43-104)133-92/h21-22,39,41,56-65,67-98,104-110,115,117-130H,7-20,23-38,40,42-51H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,114)(H,103,116)/b22-21-,41-39+/t56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70?,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81?,82?,83?,84?,85+,86-,87+,88+,89-,90-,91+,92-,93+,94-,95+,96-,97+,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AH07 UPSOHKGTDRPJJE-MUPJAMPBSA-N MNXM25525 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C126H222N6O61 0 2797.1145 InChI=1S/C126H222N6O61/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-78(148)132-66(67(147)46-44-42-40-38-36-34-23-21-19-17-15-13-11-2)57-170-120-102(167)99(164)105(76(56-141)182-120)184-123-103(168)109(91(156)73(53-138)179-123)188-118-82(130-64(8)145)107(89(154)71(51-136)177-118)185-124-104(169)110(189-119-83(131-65(9)146)108(90(155)72(52-137)178-119)187-126-114(193-122-101(166)98(163)85(150)60(4)173-122)112(93(158)75(55-140)181-126)191-117-80(128-62(6)143)96(161)87(152)69(49-134)176-117)94(159)77(183-124)58-171-115-81(129-63(7)144)106(88(153)70(50-135)174-115)186-125-113(192-121-100(165)97(162)84(149)59(3)172-121)111(92(157)74(54-139)180-125)190-116-79(127-61(5)142)95(160)86(151)68(48-133)175-116/h44,46,59-60,66-77,79-126,133-141,147,149-169H,10-43,45,47-58H2,1-9H3,(H,127,142)(H,128,143)(H,129,144)(H,130,145)(H,131,146)(H,132,148)/b46-44+/t59?,60?,66-,67+,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,79?,80?,81?,82?,83?,84+,85+,86-,87-,88+,89+,90+,91-,92-,93-,94-,95+,96+,97?,98?,99+,100-,101-,102?,103?,104?,105+,106+,107+,108+,109-,110-,111-,112-,113?,114?,115+,116-,117+,118-,119-,120+,121+,122+,123-,124-,125-,126-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BO06 HAKVFRXNNBREER-KRENVSIVSA-N MNXM25526 9-methyl-tridecanoic acid C14H27O2 -1 227.3635 InChI=1S/C14H28O2/c1-3-4-10-13(2)11-8-6-5-7-9-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/p-1 CCCCC(C)CCCCCCCC([O-])=O lipidmaps:LMFA01020159 YANLIXDCINUGHT-UHFFFAOYSA-M MNXM25527 Pelargonidin 3-O-[2-O-(6-(E)-feruloyl-beta-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside) C52H54O25 0 1078.9702 InChI=1S/C52H54O25/c1-68-33-16-24(4-13-30(33)57)6-15-39(59)69-21-36-41(61)44(64)47(67)51(75-36)77-49-45(65)42(62)37(22-70-38(58)14-5-23-2-9-26(54)10-3-23)76-52(49)73-34-19-29-31(71-48(34)25-7-11-27(55)12-8-25)17-28(56)18-32(29)72-50-46(66)43(63)40(60)35(20-53)74-50/h2-19,35-37,40-47,49-53,60-67H,20-22H2,1H3,(H3-,54,55,56,57,58,59)/t35?,36?,37?,40-,41-,42-,43+,44+,45+,46?,47?,49?,50-,51+,52-/m1/s1 COc1cc(\C=C\C(=O)OCC2O[C@@H](OC3[C@H](Oc4cc5c(O[C@@H]6OC(CO)[C@@H](O)[C@H](O)C6O)cc([O-])cc5[o+]c4-c4ccc(O)cc4)OC(COC(=O)\C=C\c4ccc(O)cc4)[C@@H](O)[C@@H]3O)C(O)[C@@H](O)[C@@H]2O)ccc1O lipidmaps:LMPK12010078 XOXJWVANDYFNOK-WZHUULHKSA-N MNXM25528 5,7,8,3',4'-Pentahydroxy-6-methoxyflavone C16H12O8 0 332.2617 InChI=1S/C16H12O8/c1-23-16-12(20)11-9(19)5-10(24-15(11)13(21)14(16)22)6-2-3-7(17)8(18)4-6/h2-5,17-18,20-22H,1H3 COc1c(O)c(O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1 lipidmaps:LMPK12111469 BCQKWILTFJFWRE-UHFFFAOYSA-N MNXM25529 5,7,2'-Trihydroxy 7-glucoside C21H19O10 -1 431.3701 InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-9-5-12(24)17-13(25)7-14(30-15(17)6-9)10-3-1-2-4-11(10)23/h1-7,16,18-24,26-28H,8H2/p-1/t16?,18-,19+,20?,21-/m1/s1 OCC1O[C@@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccccc2O)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12110119 LNUNSWVNHKOUNQ-NFRVFMFJSA-M MNXM25530 KDNalpha2-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C77H137N2O31 -1 1586.907 InChI=1S/C77H138N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-56(89)79-48(49(86)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)46-101-73-64(96)62(94)68(54(44-83)104-73)107-74-65(97)63(95)67(55(45-84)105-74)106-72-57(78-47(3)85)69(60(92)52(42-81)102-72)108-75-66(98)71(61(93)53(43-82)103-75)110-77(76(99)100)40-50(87)58(90)70(109-77)59(91)51(88)41-80/h18-19,36,38,48-55,57-75,80-84,86-88,90-98H,4-17,20-35,37,39-46H2,1-3H3,(H,78,85)(H,79,89)(H,99,100)/p-1/b19-18-,38-36+/t48-,49+,50?,51+,52?,53?,54?,55?,57?,58+,59+,60-,61-,62+,63+,64?,65?,66?,67-,68+,69+,70?,71-,72-,73+,74-,75-,77-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DD07 SEPWVHUHAFFLIF-QLOAECTOSA-M MNXM25531 3,5,7-Tris(acetyloxy)-8-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one C23H20O10 0 456.3989 InChI=1S/C23H20O10/c1-11(24)30-16-10-17(31-12(2)25)21(29-5)22-18(16)19(27)23(32-13(3)26)20(33-22)14-6-8-15(28-4)9-7-14/h6-10H,1-5H3 COc1ccc(cc1)-c1oc2c(OC)c(OC(C)=O)cc(OC(C)=O)c2c(=O)c1OC(C)=O lipidmaps:LMPK12113172 TWPMHNZGBZPKDY-UHFFFAOYSA-N MNXM25532 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601DN00 MNXM25533 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C68H124N2O27 0 1401.7094 InChI=1S/C68H124N2O27/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-48(77)70-42(43(76)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)39-88-65-58(86)56(84)60(47(38-74)93-65)94-67-59(87)62(53(81)46(37-73)91-67)96-64-49(69-41(4)75)61(52(80)45(36-72)90-64)95-68-63(55(83)51(79)44(35-71)92-68)97-66-57(85)54(82)50(78)40(3)89-66/h31,33,40,42-47,49-68,71-74,76,78-87H,5-30,32,34-39H2,1-4H3,(H,69,75)(H,70,77)/b33-31+/t40?,42-,43+,44?,45?,46?,47?,49?,50+,51-,52+,53-,54?,55-,56+,57-,58?,59?,60+,61+,62-,63?,64-,65+,66+,67-,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AD02 DRHNBWYNLISFHZ-VFCAROLUSA-N MNXM25534 4,6,4'-Trihydroxy-7-methylaurone 4-rhamnoside C22H22O9 0 430.4047 InChI=1S/C22H22O9/c1-9-13(24)8-14(31-22-20(28)19(27)17(25)10(2)29-22)16-18(26)15(30-21(9)16)7-11-3-5-12(23)6-4-11/h3-8,10,17,19-20,22-25,27-28H,1-2H3/t10?,17-,19-,20?,22-/m0/s1 CC1O[C@@H](Oc2cc(O)c(C)c3OC(=Cc4ccc(O)cc4)C(=O)c23)C(O)[C@@H](O)[C@H]1O lipidmaps:LMPK12130026 QHCYSTGSLGXKMF-NVFDGEQYSA-N MNXM25535 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C80H143N3O36 0 1722.9899 InChI=1S/C80H143N3O36/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-46(91)45(83-52(92)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-106-76-66(104)63(101)68(50(38-87)113-76)114-79-67(105)71(58(96)48(36-85)110-79)117-75-54(82-44(6)90)70(116-77-64(102)61(99)55(93)41(3)107-77)69(51(39-88)112-75)115-80-73(119-78-65(103)62(100)56(94)42(4)108-78)72(59(97)49(37-86)111-80)118-74-53(81-43(5)89)60(98)57(95)47(35-84)109-74/h31,33,41-42,45-51,53-80,84-88,91,93-105H,7-30,32,34-40H2,1-6H3,(H,81,89)(H,82,90)(H,83,92)/b33-31+/t41?,42?,45-,46+,47?,48?,49?,50?,51?,53?,54?,55+,56+,57-,58-,59-,60+,61?,62?,63+,64-,65-,66?,67?,68+,69+,70+,71-,72-,73?,74+,75-,76+,77+,78+,79-,80-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BM01 VCRIVTMVCAUADW-WFKBXBCZSA-N MNXM25536 7,8-Dimethoxy-3',4'-methylenedioxyisoflavone C18H14O6 0 326.3002 InChI=1S/C18H14O6/c1-20-14-6-4-11-16(19)12(8-22-17(11)18(14)21-2)10-3-5-13-15(7-10)24-9-23-13/h3-8H,9H2,1-2H3 COc1ccc2c(occ(-c3ccc4OCOc4c3)c2=O)c1OC lipidmaps:LMPK12050146 CWWOTSCQLMYLDQ-UHFFFAOYSA-N MNXM25537 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C116H204N6O57 0 2594.867 InChI=1S/C116H204N6O57/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-72(138)122-60(61(137)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)52-158-111-93(154)91(152)97(70(51-131)169-111)171-113-94(155)102(85(146)67(48-128)166-113)176-109-77(121-59(8)136)100(83(144)66(47-127)164-109)173-115-96(157)103(177-110-76(120-58(7)135)99(82(143)65(46-126)165-110)172-114-95(156)101(84(145)68(49-129)167-114)175-107-73(117-55(4)132)88(149)79(140)62(43-123)162-107)87(148)71(170-115)53-159-106-75(119-57(6)134)98(81(142)64(45-125)161-106)174-116-105(179-112-92(153)90(151)78(139)54(3)160-112)104(86(147)69(50-130)168-116)178-108-74(118-56(5)133)89(150)80(141)63(44-124)163-108/h39,41,54,60-71,73-116,123-131,137,139-157H,9-38,40,42-53H2,1-8H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,136)(H,122,138)/b41-39+/t54?,60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77?,78+,79-,80-,81+,82+,83+,84-,85-,86-,87-,88+,89+,90?,91+,92-,93?,94?,95?,96?,97+,98+,99+,100+,101-,102-,103-,104-,105?,106+,107+,108-,109-,110-,111+,112+,113-,114-,115-,116-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BL04 JDEZILGLLJOWIQ-ZUONIDTOSA-N MNXM25538 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C113H198N5O55 -1 2506.7823 InChI=1S/C113H199N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(135)118-60(61(132)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)54-154-106-88(147)86(145)95(70(52-126)163-106)166-109-89(148)99(79(138)64(46-120)157-109)169-103-74(115-57(5)129)83(142)93(68(50-124)160-103)164-108-90(149)101(81(140)65(47-121)156-108)171-105-76(117-59(7)131)98(168-107-87(146)85(144)77(136)55(3)155-107)96(71(53-127)162-105)167-110-91(150)100(80(139)66(48-122)158-110)170-104-75(116-58(6)130)84(143)94(69(51-125)161-104)165-111-92(151)102(82(141)67(49-123)159-111)173-113(112(152)153)44-62(133)73(114-56(4)128)97(172-113)78(137)63(134)45-119/h40,42,55,60-71,73-111,119-127,132-134,136-151H,8-39,41,43-54H2,1-7H3,(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,135)(H,152,153)/p-1/b42-40+/t55?,60-,61+,62?,63+,64?,65?,66?,67?,68?,69?,70?,71?,73+,74?,75?,76?,77+,78+,79-,80-,81-,82-,83+,84+,85?,86+,87-,88?,89?,90?,91?,92?,93+,94+,95+,96+,97?,98+,99-,100-,101-,102-,103-,104-,105-,106+,107+,108-,109-,110-,111-,113-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@]9(CC(O)[C@@H](NC(C)=O)C(O9)[C@H](O)[C@H](O)CO)C([O-])=O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601ES05 BBPWDKSXGVMLRC-UTNYZQBRSA-M MNXM25539 5,7,2',4'-Tetrahydroxy-3,8,5'-trimethoxyflavone C18H15O9 -1 375.3068 InChI=1S/C18H16O9/c1-24-12-4-7(8(19)5-9(12)20)15-18(26-3)14(23)13-10(21)6-11(22)16(25-2)17(13)27-15/h4-6,19-22H,1-3H3/p-1 COc1cc(c(O)cc1O)-c1oc2c(OC)c([O-])cc(O)c2c(=O)c1OC lipidmaps:LMPK12113287 UXFPAEPYYLSQED-UHFFFAOYSA-M MNXM25540 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuGcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C103H178N5O48 -3 2254.5218 InChI=1S/C103H181N5O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-71(126)107-59(60(120)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)55-143-95-83(134)82(133)86(69(52-114)146-95)148-97-85(136)93(156-103(100(141)142)46-63(123)75(108-72(127)54-116)91(154-103)81(132)68(51-113)151-101(98(137)138)44-61(121)73(104-56(3)117)89(152-101)77(128)64(124)47-109)87(70(53-115)147-97)149-94-76(106-58(5)119)88(79(130)66(49-111)144-94)150-96-84(135)92(80(131)67(50-112)145-96)155-102(99(139)140)45-62(122)74(105-57(4)118)90(153-102)78(129)65(125)48-110/h40,42,59-70,73-97,109-116,120-125,128-136H,6-39,41,43-55H2,1-5H3,(H,104,117)(H,105,118)(H,106,119)(H,107,126)(H,108,127)(H,137,138)(H,139,140)(H,141,142)/p-3/b42-40+/t59-,60+,61?,62?,63?,64+,65+,66?,67?,68+,69?,70?,73+,74+,75+,76?,77+,78+,79-,80-,81+,82+,83?,84?,85?,86+,87-,88+,89?,90?,91?,92-,93+,94-,95+,96-,97-,101+,102-,103-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(=O)CO)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BW06 XTKWPMJZOBFRAG-NVMOCKMDSA-K MNXM25542 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C94H166N4O47 0 2104.3224 InChI=1S/C94H166N4O47/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(109)48(98-58(110)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-128-89-76(125)73(122)82(56(41-105)137-89)141-92-77(126)83(65(114)52(37-101)132-92)143-87-60(96-46(5)107)68(117)80(54(39-103)135-87)140-93-78(127)84(66(115)57(138-93)43-129-86-59(95-45(4)106)67(116)79(53(38-102)134-86)139-91-75(124)71(120)63(112)50(35-99)131-91)144-88-61(97-47(6)108)69(118)81(55(40-104)136-88)142-94-85(72(121)64(113)51(36-100)133-94)145-90-74(123)70(119)62(111)44(3)130-90/h31,33,44,48-57,59-94,99-105,109,111-127H,7-30,32,34-43H2,1-6H3,(H,95,106)(H,96,107)(H,97,108)(H,98,110)/b33-31+/t44?,48-,49+,50?,51?,52?,53?,54?,55?,56?,57?,59?,60?,61?,62+,63-,64-,65-,66-,67+,68+,69+,70?,71-,72-,73+,74-,75?,76?,77?,78?,79+,80+,81+,82+,83-,84-,85?,86+,87-,88-,89+,90+,91-,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CP01 IVNCWJGDESSXMW-NXIPWRFHSA-N MNXM25543 3-oxo-13-Tetradecenal C14H23O2 -1 223.3318 InChI=1S/C14H23O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h2,12-13H,1,3-11H2/q-1 [H]C(=O)[CH-]C(=O)CCCCCCCCCC=C lipidmaps:LMFA06000188 QIVUJXUWLJRWNH-UHFFFAOYSA-N MNXM25544 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:0) C90H158N4O39 -2 1920.222 InChI=1S/C90H160N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(108)94-54(55(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-122-84-74(115)72(113)78(62(48-99)125-84)128-85-75(116)73(114)77(63(49-100)126-85)127-83-67(93-53(5)103)79(69(110)59(45-96)123-83)129-86-76(117)82(70(111)60(46-97)124-86)133-90(88(120)121)43-57(106)66(92-52(4)102)81(132-90)71(112)61(47-98)130-89(87(118)119)42-56(105)65(91-51(3)101)80(131-89)68(109)58(107)44-95/h38,40,54-63,65-86,95-100,104-107,109-117H,6-37,39,41-50H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,108)(H,118,119)(H,120,121)/p-2/b40-38+/t54-,55+,56?,57?,58+,59?,60?,61+,62?,63?,65+,66+,67?,68+,69-,70-,71+,72+,73+,74?,75?,76?,77-,78+,79+,80?,81?,82-,83-,84+,85-,86-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BN05 PWERNXIMGPUDDT-DBXUQGEBSA-L MNXM25546 3-methyl-nonanoic acid C10H19O2 -1 171.2572 InChI=1S/C10H20O2/c1-3-4-5-6-7-9(2)8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/p-1 CCCCCCC(C)CC([O-])=O lipidmaps:LMFA01020154 ZDIXEQISPGRDEB-UHFFFAOYSA-M MNXM25547 Fucalpha1-3GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C84H151N3O36 0 1779.0962 InChI=1S/C84H151N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-56(96)87-49(50(95)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)44-110-80-69(107)66(104)72(54(42-91)117-80)118-83-70(108)76(62(100)52(40-89)114-83)123-79-58(86-48(6)94)75(73(55(43-92)116-79)119-81-67(105)64(102)59(97)45(3)111-81)121-84-71(109)77(63(101)53(41-90)115-84)122-78-57(85-47(5)93)74(61(99)51(39-88)113-78)120-82-68(106)65(103)60(98)46(4)112-82/h35,37,45-46,49-55,57-84,88-92,95,97-109H,7-34,36,38-44H2,1-6H3,(H,85,93)(H,86,94)(H,87,96)/b37-35+/t45?,46?,49-,50+,51?,52?,53?,54?,55?,57?,58?,59+,60+,61+,62-,63-,64?,65?,66+,67-,68-,69?,70?,71?,72+,73+,74+,75+,76-,77-,78-,79-,80+,81+,82+,83-,84-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AS03 HORWRSKPVXJRQJ-JFDVMPAKSA-N MNXM25548 11beta-Hydroxy-5beta-cholan-24-oic Acid C24H39O3 -1 375.5652 InChI=1S/C24H40O3/c1-15(7-12-21(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)22(17)20(25)14-24(18,19)3/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16+,17+,18-,19+,20+,22-,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C lipidmaps:LMST04010397 UQMYSCPTGQUMHJ-LWSZMBQKSA-M MNXM25549 NeuAcalpha2-6Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) C83H148N3O36 -1 1764.0623 InChI=1S/C83H149N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-58(97)86-49(50(94)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-111-78-69(106)66(103)72(55(43-90)115-78)118-80-70(107)67(104)73(56(44-91)116-80)119-81-71(108)76(64(101)54(42-89)114-81)121-77-60(85-48(4)93)74(63(100)53(41-88)113-77)120-79-68(105)65(102)62(99)57(117-79)46-112-83(82(109)110)39-51(95)59(84-47(3)92)75(122-83)61(98)52(96)40-87/h35,37,49-57,59-81,87-91,94-96,98-108H,5-34,36,38-46H2,1-4H3,(H,84,92)(H,85,93)(H,86,97)(H,109,110)/p-1/b37-35+/t49-,50+,51?,52+,53?,54?,55?,56?,57?,59+,60?,61+,62-,63-,64-,65-,66+,67+,68?,69?,70?,71?,72+,73-,74+,75?,76-,77-,78+,79-,80-,81-,83+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AI04 QVIYESQCJLRRNB-NMTBRHANSA-M MNXM25550 Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C100H178N4O47 0 2188.4819 InChI=1S/C100H178N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(117)104-54(55(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-134-95-80(130)77(127)86(62(47-111)143-95)146-99-81(131)89(70(120)57(42-106)138-99)149-93-66(102-52(5)114)74(124)85(61(46-110)141-93)145-98-82(132)91(72(122)58(43-107)137-98)151-94-67(103-53(6)115)88(148-96-78(128)75(125)68(118)50(3)135-96)87(63(48-112)142-94)147-100-83(133)90(71(121)59(44-108)139-100)150-92-65(101-51(4)113)73(123)84(60(45-109)140-92)144-97-79(129)76(126)69(119)56(41-105)136-97/h37,39,50,54-63,65-100,105-112,116,118-133H,7-36,38,40-49H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,117)/b39-37+/t50?,54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68+,69-,70-,71-,72-,73+,74+,75?,76-,77+,78-,79?,80?,81?,82?,83?,84+,85+,86+,87+,88+,89-,90-,91-,92-,93-,94-,95+,96+,97-,98-,99-,100-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BI04 MDBRBQZEUGWPNI-NTWVQTDRSA-N MNXM25551 GalNAcbeta1-3Galalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C84H151N3O33 0 1731.098 InChI=1S/C84H151N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(97)87-52(53(96)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-109-81-70(105)69(104)75(59(48-93)115-81)117-83-71(106)76(64(99)55(44-89)112-83)119-80-62(86-51(4)95)68(103)74(58(47-92)114-80)116-82-73(108)78(66(101)57(46-91)111-82)120-84-72(107)77(65(100)56(45-90)113-84)118-79-61(85-50(3)94)67(102)63(98)54(43-88)110-79/h19-20,39,41,52-59,61-84,88-93,96,98-108H,5-18,21-38,40,42-49H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/b20-19-,41-39+/t52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63-,64-,65-,66-,67+,68+,69+,70?,71?,72?,73?,74+,75+,76-,77-,78-,79-,80-,81+,82-,83-,84+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6NC(C)=O)C5O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EL08 PFRRXEDLTIGTPZ-UFAHRULGSA-N MNXM25552 Fucalpha1-2Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C68H125NO27 0 1388.7106 InChI=1S/C68H125NO27/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(75)69-42(43(74)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-87-64-57(84)54(81)60(46(38-72)91-64)93-66-58(85)55(82)61(47(39-73)92-66)94-67-59(86)62(51(78)45(37-71)89-67)95-68-63(53(80)50(77)44(36-70)90-68)96-65-56(83)52(79)49(76)41(3)88-65/h32,34,41-47,49-68,70-74,76-86H,4-31,33,35-40H2,1-3H3,(H,69,75)/b34-32+/t41?,42-,43+,44?,45?,46?,47?,49+,50-,51-,52?,53-,54+,55+,56-,57?,58?,59?,60+,61-,62-,63?,64+,65+,66-,67-,68+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AU03 LVXSJHWPLFMMDQ-FNLHUXFKSA-N MNXM25553 GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C68H123N3O28 0 1430.7075 InChI=1S/C68H123N3O28/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(79)41(71-48(80)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-90-66-57(87)56(86)61(47(37-76)95-66)97-68-59(89)63(53(83)45(35-74)93-68)99-65-50(70-40(4)78)55(85)60(46(36-75)94-65)96-67-58(88)62(52(82)44(34-73)92-67)98-64-49(69-39(3)77)54(84)51(81)43(33-72)91-64/h29,31,41-47,49-68,72-76,79,81-89H,5-28,30,32-38H2,1-4H3,(H,69,77)(H,70,78)(H,71,80)/b31-29+/t41-,42+,43?,44?,45?,46?,47?,49?,50?,51+,52-,53-,54+,55+,56+,57?,58?,59?,60+,61+,62-,63-,64-,65-,66+,67-,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AK01 VFPAMRWNZCZNLF-TVMWBXOTSA-N MNXM25554 3-O-(Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol C34H56O9 0 608.803 InChI=1S/C34H56O9/c1-6-22-25(43-33(4)12-9-18(2)17-40-33)14-24-21-8-7-19-13-20(41-31-30(39)29(38)28(37)26(16-35)42-31)10-11-32(19,3)23(21)15-27(36)34(22,24)5/h18-26,28-31,35,37-39H,6-17H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25+,26?,28+,29+,30?,31-,32+,33+,34-/m1/s1 [H][C@@]12C[C@H](O[C@@]3(C)CC[C@@H](C)CO3)[C@H](CC)[C@@]1(C)C(=O)C[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O lipidmaps:LMST01080077 WLKLMRNAKWFHRC-BKAIPPKLSA-N MNXM25555 8E,10Z-Dodecadienal C12H20O 0 180.2866 InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-5,12H,6-11H2,1H3/b3-2-,5-4+ [H]C(=O)CCCCCC\C=C\C=C/C lipidmaps:LMFA06000159 TYICDYOLAPJHGA-AWYLAFAOSA-N MNXM25557 1-tetradecanyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol C37H68O3 0 560.934 InChI=1S/C37H68O3/c1-2-3-4-5-6-7-8-9-10-12-15-18-25-39-29-31(28-38)40-26-19-16-13-11-14-17-20-30-21-22-34-35(27-30)37-33-24-23-32(33)36(34)37/h30-38H,2-29H2,1H3/t30?,31-,32?,33?,34?,35?,36?,37?/m0/s1 [H][C@](CO)(COCCCCCCCCCCCCCC)OCCCCCCCCC1CCC2C(C1)C1C3CCC3C21 lipidmaps:LMGL02030032 FGVARFOTCMJLMG-DDELDKIOSA-N MNXM25558 KDNalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C63H114NO21 -1 1221.5739 InChI=1S/C63H115NO21/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-50(71)64-44(45(68)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)43-80-60-55(76)54(75)57(49(42-67)82-60)83-61-56(77)59(53(74)48(41-66)81-61)85-63(62(78)79)39-46(69)51(72)58(84-63)52(73)47(70)40-65/h17-18,35,37,44-49,51-61,65-70,72-77H,3-16,19-34,36,38-43H2,1-2H3,(H,64,71)(H,78,79)/p-1/b18-17-,37-35+/t44-,45+,46?,47+,48?,49?,51+,52+,53-,54+,55?,56?,57+,58?,59-,60+,61-,63-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DH07 QWCSDQFLGUUBGR-JGBAUEEBSA-M MNXM25559 6-nonenal C9H16O 0 140.2227 InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3/b4-3+ [H]C(=O)CCCC\C=C\CC lipidmaps:LMFA06000044 RTNPCOBSXBGDMO-ONEGZZNKSA-N MNXM25560 GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/26:0) C89H159N4O36 -1 1861.2205 InChI=1S/C89H160N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(106)93-55(56(103)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-118-85-74(113)73(112)77(62(49-98)122-85)124-87-76(115)82(129-89(88(116)117)44-57(104)65(90-52(3)100)80(128-89)68(107)58(105)45-94)78(63(50-99)123-87)125-84-67(92-54(5)102)79(70(109)60(47-96)120-84)126-86-75(114)81(71(110)61(48-97)121-86)127-83-66(91-53(4)101)72(111)69(108)59(46-95)119-83/h40,42,55-63,65-87,94-99,103-105,107-115H,6-39,41,43-51H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,116,117)/p-1/b42-40+/t55-,56+,57?,58+,59?,60?,61?,62?,63?,65+,66?,67?,68+,69-,70-,71-,72+,73+,74?,75?,76?,77+,78-,79+,80?,81-,82+,83-,84-,85+,86-,87-,89-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CO06 RDFSYTRNLGWWDL-HBKUHWEASA-M MNXM25561 Galalpha1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C66H121NO23 0 1296.6598 InChI=1S/C66H121NO23/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-50(73)67-44(45(72)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)43-83-63-57(80)55(78)60(49(42-71)87-63)88-65-58(81)62(53(76)47(40-69)85-65)90-66-59(82)61(52(75)48(41-70)86-66)89-64-56(79)54(77)51(74)46(39-68)84-64/h17-18,35,37,44-49,51-66,68-72,74-82H,3-16,19-34,36,38-43H2,1-2H3,(H,67,73)/b18-17-,37-35+/t44-,45+,46?,47?,48?,49?,51-,52-,53-,54-,55+,56?,57?,58?,59?,60+,61-,62-,63+,64+,65-,66+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DM07 IVDGKHYXJNOEPY-SALAKNBNSA-N MNXM25562 Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C86H156N2O37 0 1810.15 InChI=1S/C86H156N2O37/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(97)88-50(51(96)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-112-81-71(109)68(106)74(57(46-94)119-81)120-84-73(111)77(64(102)55(44-92)116-84)123-85-72(110)76(63(101)54(43-91)117-85)122-80-59(87-49(4)95)75(62(100)53(42-90)114-80)121-86-79(125-82-69(107)66(104)60(98)48(3)113-82)78(65(103)56(45-93)118-86)124-83-70(108)67(105)61(99)52(41-89)115-83/h37,39,48,50-57,59-86,89-94,96,98-111H,5-36,38,40-47H2,1-4H3,(H,87,95)(H,88,97)/b39-37+/t48?,50-,51+,52?,53?,54?,55?,56?,57?,59?,60+,61-,62-,63-,64-,65-,66?,67-,68+,69-,70?,71?,72?,73?,74+,75+,76-,77-,78-,79?,80-,81+,82+,83+,84-,85+,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DL05 MPDKAYUBZSTYCB-BCVVNDQVSA-N MNXM25563 cholest-5,24-dien-3beta-yl beta-D-glucopyranoside C33H54O6 0 546.7783 InChI=1S/C33H54O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h7,9,20,22-31,34-37H,6,8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27?,28-,29?,30?,31-,32+,33-/m1/s1 [H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1OC(CO)[C@@H](O)C(O)C1O lipidmaps:LMST01010348 QSPACSWMSZHXLY-WWHLXHPUSA-N MNXM25564 NeuAcalpha2-3Galbeta1-4GlcNAcalpha1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C95H166N5O46 -1 2114.341 InChI=1S/C95H167N5O46/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(115)100-51(52(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-131-90-76(125)75(124)82(60(44-107)138-90)142-91-77(126)84(69(118)56(40-103)134-91)143-88-65(98-49(5)110)73(122)80(58(42-105)136-88)140-92-78(127)85(71(120)61(139-92)46-132-87-64(97-48(4)109)72(121)68(117)55(39-102)133-87)144-89-66(99-50(6)111)74(123)81(59(43-106)137-89)141-93-79(128)86(70(119)57(41-104)135-93)146-95(94(129)130)37-53(113)63(96-47(3)108)83(145-95)67(116)54(114)38-101/h33,35,51-61,63-93,101-107,112-114,116-128H,7-32,34,36-46H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,115)(H,129,130)/p-1/b35-33+/t51-,52+,53?,54+,55?,56?,57?,58?,59?,60?,61?,63+,64?,65?,66?,67+,68+,69-,70-,71-,72+,73+,74+,75+,76?,77?,78?,79?,80+,81+,82+,83?,84-,85-,86-,87+,88-,89+,90+,91-,92-,93-,95-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FO02 BBFCUPYISQMPMD-GLLSAWNFSA-M MNXM25566 Galalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C76H140N2O28 0 1529.9214 InChI=1S/C76H140N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-73-65(94)63(92)69(55(46-83)102-73)104-76-66(95)70(59(88)52(43-80)100-76)105-72-57(77-48(3)84)61(90)68(54(45-82)101-72)103-75-67(96)71(60(89)53(44-81)99-75)106-74-64(93)62(91)58(87)51(42-79)98-74/h38,40,49-55,57-76,79-83,85,87-96H,4-37,39,41-47H2,1-3H3,(H,77,84)(H,78,86)/b40-38+/t49-,50+,51?,52?,53?,54?,55?,57?,58-,59-,60-,61+,62-,63+,64?,65?,66?,67?,68+,69+,70-,71-,72-,73+,74+,75-,76-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AC06 CEUFYYMHFPJOQE-ROUVYUFGSA-N MNXM25567 Galalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C86H155N3O38 0 1839.1482 InChI=1S/C86H155N3O38/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-58(100)89-49(50(99)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)46-114-82-70(110)68(108)76(57(45-96)121-82)124-86-72(112)78(63(103)53(41-92)118-86)126-81-59(87-47(3)97)65(105)74(55(43-94)119-81)122-84-71(111)77(62(102)52(40-91)116-84)125-80-60(88-48(4)98)66(106)75(56(44-95)120-80)123-85-73(113)79(64(104)54(42-93)117-85)127-83-69(109)67(107)61(101)51(39-90)115-83/h35,37,49-57,59-86,90-96,99,101-113H,5-34,36,38-46H2,1-4H3,(H,87,97)(H,88,98)(H,89,100)/b37-35+/t49-,50+,51?,52?,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64-,65+,66+,67-,68+,69?,70?,71?,72?,73?,74+,75+,76+,77-,78-,79-,80-,81-,82+,83+,84-,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BL04 GRCJPQPZXLVBNP-BRJIKCGISA-N MNXM25568 Pelargonidin 3-(6''-ferulylsambubioside)-5-(6'''-malonylglucoside) C45H47O25 -1 987.8402 InChI=1S/C45H48O25/c1-61-27-10-18(2-8-23(27)48)3-9-32(52)62-16-30-36(56)38(58)42(70-43-39(59)34(54)24(49)15-64-43)45(69-30)67-28-13-22-25(65-41(28)19-4-6-20(46)7-5-19)11-21(47)12-26(22)66-44-40(60)37(57)35(55)29(68-44)17-63-33(53)14-31(50)51/h2-13,24,29-30,34-40,42-45,49,54-60H,14-17H2,1H3,(H3-,46,47,48,50,51,52)/p-1/t24-,29?,30?,34?,35-,36-,37+,38?,39-,40?,42?,43+,44-,45-/m1/s1 COc1cc(\C=C\C(=O)OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)C5O)cc([O-])cc4[o+]c3-c3ccc(O)cc3)C(O[C@@H]3OC[C@@H](O)C(O)[C@H]3O)C(O)[C@@H]2O)ccc1O lipidmaps:LMPK12010056 VVTNDZIJGOAFJM-VLKDSZAGSA-M MNXM25569 GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C62H114N2O23 0 1255.5682 InChI=1S/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-53(77)51(75)56(44(36-67)83-60)85-61-54(78)52(76)57(45(37-68)84-61)86-62-55(79)58(49(73)43(35-66)82-62)87-59-47(63-39(3)69)50(74)48(72)42(34-65)81-59/h30,32,40-45,47-62,65-68,70,72-79H,4-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b32-30+/t40-,41+,42?,43?,44?,45?,47?,48-,49-,50+,51+,52+,53?,54?,55?,56+,57-,58-,59-,60+,61-,62-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AB02 WQRPYKCGVLWFGH-HDSMZMMNSA-N MNXM25571 6alpha-Hydroxy-3,7-dioxo-5beta-cholan-24-oic Acid C24H35O5 -1 403.5322 InChI=1S/C24H36O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13,15-18,20-21,28H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,15-,16+,17+,18+,20+,21-,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)[C@H](O)[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010440 RRXQFLZAUDOIPG-IYGIERDOSA-M MNXM25572 GalNAcbeta1-3(Galbeta1-3GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C82H147N3O33 0 1703.0449 InChI=1S/C82H147N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-69(104)66(101)72(55(44-89)111-79)114-81-70(105)67(102)73(56(45-90)112-81)115-82-71(106)76(118-77-59(83-48(3)92)64(99)61(96)52(41-86)108-77)74(57(46-91)113-82)116-78-60(84-49(4)93)75(63(98)54(43-88)109-78)117-80-68(103)65(100)62(97)53(42-87)110-80/h19-20,37,39,50-57,59-82,86-91,94,96-106H,5-18,21-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b20-19-,39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64+,65-,66+,67+,68?,69?,70?,71?,72+,73-,74-,75+,76+,77-,78-,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BL07 CRLQWLRZWPNWAL-BRVYVWTJSA-N MNXM25573 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C85H152N3O35 -1 1776.116 InChI=1S/C85H153N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(99)88-52(53(96)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-112-80-70(107)68(105)73(58(46-92)117-80)118-82-71(108)77(65(102)56(44-90)114-82)121-79-62(87-51(5)95)76(120-81-69(106)67(104)63(100)49(3)113-81)74(59(47-93)116-79)119-83-72(109)78(66(103)57(45-91)115-83)123-85(84(110)111)42-54(97)61(86-50(4)94)75(122-85)64(101)55(98)43-89/h38,40,49,52-59,61-83,89-93,96-98,100-109H,6-37,39,41-48H2,1-5H3,(H,86,94)(H,87,95)(H,88,99)(H,110,111)/p-1/b40-38+/t49?,52-,53+,54?,55+,56?,57?,58?,59?,61+,62?,63+,64+,65-,66-,67?,68+,69-,70?,71?,72?,73+,74+,75?,76+,77-,78-,79-,80+,81+,82-,83-,85-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EE05 XTRAURPSZVGKNT-BPPUCPNVSA-M MNXM25574 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside C27H32O16 0 612.5334 InChI=1S/C27H32O16/c28-7-15-18(32)21(35)23(37)26(41-15)40-14-6-13-17(11(31)5-12(39-13)9-1-3-10(30)4-2-9)20(34)25(14)43-27-24(38)22(36)19(33)16(8-29)42-27/h1-4,6,12,15-16,18-19,21-24,26-30,32-38H,5,7-8H2/t12?,15?,16?,18-,19-,21+,22+,23?,24?,26-,27+/m1/s1 OCC1O[C@@H](Oc2cc3OC(CC(=O)c3c(O)c2O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c2ccc(O)cc2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12140616 YIVXUBJSZSRYMU-KAGWZWMSSA-N MNXM25575 14-pentadecynoic acid C15H25O2 -1 237.3583 InChI=1S/C15H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h1H,3-14H2,(H,16,17)/p-1 [O-]C(=O)CCCCCCCCCCCCC#C lipidmaps:LMFA01030582 XQWIFIPUVVRXNJ-UHFFFAOYSA-M MNXM25576 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C70H128N2O27 0 1429.7625 InChI=1S/C70H128N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50(79)72-44(45(78)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)41-90-67-60(88)57(85)62(48(39-75)95-67)96-70-61(89)65(54(82)47(38-74)93-70)99-66-51(71-43(4)77)64(98-68-58(86)55(83)52(80)42(3)91-68)63(49(40-76)94-66)97-69-59(87)56(84)53(81)46(37-73)92-69/h33,35,42,44-49,51-70,73-76,78,80-89H,5-32,34,36-41H2,1-4H3,(H,71,77)(H,72,79)/b35-33+/t42?,44-,45+,46?,47?,48?,49?,51?,52+,53-,54-,55?,56-,57+,58-,59?,60?,61?,62+,63+,64+,65-,66-,67+,68+,69-,70-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AB03 JXAOKJWKVCEVMH-XMDWMYEBSA-N MNXM25577 KDNalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C65H120NO21 -1 1251.6429 InChI=1S/C65H121NO21/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-52(73)66-46(47(70)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)45-82-62-57(78)56(77)59(51(44-69)84-62)85-63-58(79)61(55(76)50(43-68)83-63)87-65(64(80)81)41-48(71)53(74)60(86-65)54(75)49(72)42-67/h37,39,46-51,53-63,67-72,74-79H,3-36,38,40-45H2,1-2H3,(H,66,73)(H,80,81)/p-1/b39-37+/t46-,47+,48?,49+,50?,51?,53+,54+,55-,56+,57?,58?,59+,60?,61-,62+,63-,65-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DH06 SKQFTUSXOSPJGM-AGMHFILOSA-M MNXM25578 7,8,3',4',5'-Pentamethoxy-6'',6''-dimethylpyrano[2'',3'':5,6]flavone C25H26O8 0 454.4691 InChI=1S/C25H26O8/c1-25(2)9-8-14-20(33-25)19-15(26)12-16(32-23(19)24(31-7)21(14)29-5)13-10-17(27-3)22(30-6)18(11-13)28-4/h8-12H,1-7H3 COc1cc(cc(OC)c1OC)-c1cc(=O)c2c3OC(C)(C)C=Cc3c(OC)c(OC)c2o1 lipidmaps:LMPK12111409 LBCBUTFRVRCZPO-UHFFFAOYSA-N MNXM25579 15alpha-Hydroxy-5beta-cholan-24-oic Acid C24H39O3 -1 375.5652 InChI=1S/C24H40O3/c1-15(7-10-21(26)27)19-14-20(25)22-17-9-8-16-6-4-5-12-23(16,2)18(17)11-13-24(19,22)3/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16+,17-,18+,19-,20+,22-,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])C[C@H](O)[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010343 KXIKKNSMKRZLPY-AIJOBLPRSA-M MNXM25580 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C106H178N6O55 -4 2416.5569 InChI=1S/C106H182N6O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-70(133)112-56(57(125)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)49-152-96-83(141)82(140)86(67(47-118)155-96)158-98-85(143)94(167-106(102(150)151)41-60(128)73(109-53(5)122)91(164-106)78(136)64(132)44-115)87(68(48-119)156-98)159-95-75(111-55(7)124)88(81(139)69(157-95)50-153-103(99(144)145)38-58(126)71(107-51(3)120)89(162-103)76(134)62(130)42-113)160-97-84(142)93(79(137)65(45-116)154-97)166-105(101(148)149)40-61(129)74(110-54(6)123)92(165-105)80(138)66(46-117)161-104(100(146)147)39-59(127)72(108-52(4)121)90(163-104)77(135)63(131)43-114/h34,36,56-69,71-98,113-119,125-132,134-143H,8-33,35,37-50H2,1-7H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,124)(H,112,133)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/p-4/b36-34+/t56-,57+,58?,59?,60?,61?,62+,63+,64+,65?,66+,67?,68?,69?,71+,72+,73+,74+,75?,76+,77+,78+,79-,80+,81-,82+,83?,84?,85?,86+,87-,88+,89?,90?,91?,92?,93-,94+,95-,96+,97-,98-,103+,104+,105-,106-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BO02 BXBSTVXLUPVTNH-YNOMJCIXSA-J MNXM25582 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C106H187N5O52 0 2363.6213 InChI=1S/C106H187N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-66(125)111-55(56(124)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)48-144-101-85(140)83(138)92(64(47-119)154-101)158-104-87(142)94(75(130)60(43-115)149-104)161-99-69(109-53(6)122)79(134)90(62(45-117)152-99)157-105-88(143)95(162-100-70(110-54(7)123)80(135)91(63(46-118)153-100)159-106-96(82(137)73(128)58(41-113)150-106)163-102-84(139)81(136)71(126)50(3)146-102)76(131)65(155-105)49-145-97-68(108-52(5)121)78(133)89(61(44-116)151-97)156-103-86(141)93(74(129)59(42-114)148-103)160-98-67(107-51(4)120)77(132)72(127)57(40-112)147-98/h36,38,50,55-65,67-106,112-119,124,126-143H,8-35,37,39-49H2,1-7H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,125)/b38-36+/t50?,55-,56+,57?,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70?,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,81?,82-,83+,84-,85?,86?,87?,88?,89+,90+,91+,92+,93-,94-,95-,96?,97+,98-,99-,100-,101+,102+,103-,104-,105-,106-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EG03 LTUNEOQVXJWAJP-DNUUIWDCSA-N MNXM25583 16-octadecynoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-17H2,1H3,(H,19,20)/p-1 CC#CCCCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01030574 HLBSMZODWAXZCR-UHFFFAOYSA-M MNXM25584 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C93H158N5O47 -3 2098.2566 InChI=1S/C93H161N5O47/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(110)50(98-62(116)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)45-132-85-73(123)72(122)76(60(43-104)135-85)137-87-75(125)83(145-93(90(130)131)37-54(113)65(96-48(5)108)81(143-93)71(121)59(42-103)140-91(88(126)127)35-52(111)63(94-46(3)106)79(141-91)67(117)55(114)38-99)77(61(44-105)136-87)138-84-66(97-49(6)109)78(69(119)57(40-101)133-84)139-86-74(124)82(70(120)58(41-102)134-86)144-92(89(128)129)36-53(112)64(95-47(4)107)80(142-92)68(118)56(115)39-100/h31,33,50-61,63-87,99-105,110-115,117-125H,7-30,32,34-45H2,1-6H3,(H,94,106)(H,95,107)(H,96,108)(H,97,109)(H,98,116)(H,126,127)(H,128,129)(H,130,131)/p-3/b33-31+/t50-,51+,52?,53?,54?,55+,56+,57?,58?,59+,60?,61?,63+,64+,65+,66?,67+,68+,69-,70-,71+,72+,73?,74?,75?,76+,77-,78+,79?,80?,81?,82-,83+,84-,85+,86-,87-,91+,92-,93-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AT01 CJPWFIGSHQTLPI-JHIGJWPWSA-K MNXM25585 methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate C19H32O8 0 388.4526 InChI=1S/C19H32O8/c1-3-15(23-21)17-13-18(27-26-17)16-12-14(24-25-16)10-8-6-4-5-7-9-11-19(20)22-2/h8,10,14-18,21H,3-7,9,11-13H2,1-2H3/b10-8+ CCC(OO)C1CC(OO1)C1CC(OO1)\C=C\CCCCCCC(=O)OC lipidmaps:LMFA01040052 HDHNZAODPDSIEW-CSKARUKUSA-N MNXM25586 5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-6,8-dimethyl-4H-1-benzopyran-4-one C18H15O6 -1 327.3086 InChI=1S/C18H16O6/c1-8-13(20)9(2)16-12(14(8)21)15(22)18(23-3)17(24-16)10-4-6-11(19)7-5-10/h4-7,19-21H,1-3H3/p-1 COc1c(oc2c(C)c([O-])c(C)c(O)c2c1=O)-c1ccc(O)cc1 lipidmaps:LMPK12112687 ZJWUNKIZXJVIDL-UHFFFAOYSA-M MNXM25587 Fucalpha2-3(Galbeta1-4)GlcNAcbeta1-6GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0502BI00 MNXM25588 7b-Hydroxy-3-oxo-5b-cholan-24-oate C25H40O4 0 404.5827 InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-21,23,27H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,21+,23+,24+,25-/m1/s1 [H][C@@](C)(CCC(=O)OC)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04070028 XHRLTYUHWGHDCJ-JFRFJXPMSA-N MNXM25589 4-Decenal C10H18O 0 154.2493 InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6- CCCCC\C=C/CCC=O chebi:90056 CWRKZMLUDFBPAO-SREVYHEPSA-N MNXM25590 10-hydroxy-8E-Decene-4,6-diynoic acid C10H9O3 -1 177.1772 InChI=1S/C10H10O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5,7,11H,6,8-9H2,(H,12,13)/p-1/b7-5+ OC\C=C\C#CC#CCCC([O-])=O lipidmaps:LMFA01030712 JIPUTTVWDAXSEZ-FNORWQNLSA-M MNXM25591 16-heptadecenoic acid C17H31O2 -1 267.4274 InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2H,1,3-16H2,(H,18,19)/p-1 [O-]C(=O)CCCCCCCCCCCCCCC=C lipidmaps:LMFA01030284 KMWWFKLFHOTNEH-UHFFFAOYSA-M MNXM25592 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GlcNAcbeta1-3(Galbeta1-3GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601DR00 MNXM25593 2',4',beta-Trihydroxy-6'-methoxychalcone C16H14O5 0 286.2794 InChI=1S/C16H14O5/c1-21-15-8-11(17)7-13(19)16(15)14(20)9-12(18)10-5-3-2-4-6-10/h2-8,17,19H,9H2,1H3 COc1cc(O)cc(O)c1C(=O)CC(=O)c1ccccc1 lipidmaps:LMPK12120399 UNEJIRZYTHVVEM-UHFFFAOYSA-N MNXM25594 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C73H130N3O32 -1 1561.8147 InChI=1S/C73H131N3O32/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-51(87)75-43(44(84)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)41-99-69-60(94)59(93)64(50(39-81)103-69)105-70-61(95)66(56(90)47(36-78)100-70)106-68-54(74-42(3)83)58(92)63(49(38-80)102-68)104-71-62(96)67(57(91)48(37-79)101-71)108-73(72(97)98)34-45(85)53(76-52(88)40-82)65(107-73)55(89)46(86)35-77/h30,32,43-50,53-71,77-82,84-86,89-96H,4-29,31,33-41H2,1-3H3,(H,74,83)(H,75,87)(H,76,88)(H,97,98)/p-1/b32-30+/t43-,44+,45?,46+,47?,48?,49?,50?,53+,54?,55+,56-,57-,58+,59+,60?,61?,62?,63+,64+,65?,66-,67-,68-,69+,70-,71-,73-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601FF02 GGVFMCNVNBGVLS-YPCUOTPXSA-M MNXM25595 3'-Angeloyloxy-2',4'-dihydroxy-6'-methoxychalcone C21H20O6 0 368.3799 InChI=1S/C21H20O6/c1-4-13(2)21(25)27-20-16(23)12-17(26-3)18(19(20)24)15(22)11-10-14-8-6-5-7-9-14/h4-12,23-24H,1-3H3/b11-10+,13-4- COc1cc(O)c(OC(=O)C(\C)=C/C)c(O)c1C(=O)\C=C\c1ccccc1 lipidmaps:LMPK12120332 ZQUOUZKTJWTBQE-VVWRKKLTSA-N MNXM25596 9Z,11Z-Tetradecadien-1-ol C14H26O 0 210.3556 InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-6,15H,2,7-14H2,1H3/b4-3-,6-5- CC\C=C/C=C\CCCCCCCCO lipidmaps:LMFA05000190 ZKCFLTTYWFSLDK-OUPQRBNQSA-N MNXM25597 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C97H169N4O49 -1 2175.3777 InChI=1S/C97H170N4O49/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(111)50(101-60(114)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)43-133-90-77(128)73(124)80(56(40-105)141-90)143-94-78(129)86(69(120)59(142-94)44-134-88-62(99-48(6)109)84(146-92-75(126)71(122)65(116)46(4)136-92)81(57(41-106)139-88)145-93-76(127)72(123)67(118)54(38-103)137-93)148-89-63(100-49(7)110)85(82(58(42-107)140-89)144-91-74(125)70(121)64(115)45(3)135-91)147-95-79(130)87(68(119)55(39-104)138-95)150-97(96(131)132)36-52(112)61(98-47(5)108)83(149-97)66(117)53(113)37-102/h32,34,45-46,50-59,61-95,102-107,111-113,115-130H,8-31,33,35-44H2,1-7H3,(H,98,108)(H,99,109)(H,100,110)(H,101,114)(H,131,132)/p-1/b34-32+/t45?,46?,50-,51+,52?,53+,54?,55?,56?,57?,58?,59?,61+,62?,63?,64+,65+,66+,67-,68-,69-,70?,71?,72-,73+,74-,75-,76?,77?,78?,79?,80+,81+,82+,83?,84+,85+,86-,87-,88+,89-,90+,91+,92+,93-,94-,95-,97-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DO01 ZUYUCKXXSITFML-MCTWBOBTSA-M MNXM25598 3,5,8,3'-Tetramethoxy-6,7:4',5'-bis(methylenedioxy)flavone C21H18O10 0 430.3616 InChI=1S/C21H18O10/c1-23-10-5-9(6-11-15(10)28-7-27-11)14-18(25-3)13(22)12-16(24-2)20-21(30-8-29-20)19(26-4)17(12)31-14/h5-6H,7-8H2,1-4H3 COc1cc(cc2OCOc12)-c1oc2c(OC)c3OCOc3c(OC)c2c(=O)c1OC lipidmaps:LMPK12113373 IFRKPKWNSUEXHO-UHFFFAOYSA-N MNXM25599 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C82H142N4O39 -2 1808.0094 InChI=1S/C82H144N4O39/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(96)46(86-56(100)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-114-76-66(107)65(106)69(55(41-92)118-76)119-77-67(108)73(62(103)52(38-89)116-77)121-75-59(85-45(5)95)70(61(102)51(37-88)115-75)120-78-68(109)74(63(104)53(39-90)117-78)125-82(80(112)113)35-49(98)58(84-44(4)94)72(124-82)64(105)54(40-91)122-81(79(110)111)34-48(97)57(83-43(3)93)71(123-81)60(101)50(99)36-87/h30,32,46-55,57-78,87-92,96-99,101-109H,6-29,31,33-42H2,1-5H3,(H,83,93)(H,84,94)(H,85,95)(H,86,100)(H,110,111)(H,112,113)/p-2/b32-30+/t46-,47+,48?,49?,50+,51?,52?,53?,54+,55?,57+,58+,59?,60+,61+,62-,63-,64+,65+,66?,67?,68?,69+,70+,71?,72?,73-,74-,75-,76+,77-,78-,81+,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DT01 BRZMQLAMYQUHQE-YBNFGSAISA-L MNXM25600 2-mercapto-octadecanoic acid C18H35O2S -1 315.535 InChI=1S/C18H36O2S/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21/h21H,1-17H2,(H,19,20)/p-1 [O-]C(=O)CCCCCCCCCCCCCCCCCS lipidmaps:LMFA01130002 FTGROEQKMLQQEP-UHFFFAOYSA-M MNXM25601 3-O-(Rhaa1-3Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta,6alpha,23S-triol C57H96O28 0 1229.3553 InChI=1S/C57H96O28/c1-7-25-31(85-57(6)35(63)12-21(2)19-75-57)15-27-24-14-29(61)28-13-23(8-10-56(28,5)26(24)9-11-55(25,27)4)77-52-44(72)41(69)46(34(18-60)80-52)81-54-49(48(39(67)33(17-59)79-54)83-50-42(70)37(65)30(62)20-74-50)84-53-45(73)47(38(66)32(16-58)78-53)82-51-43(71)40(68)36(64)22(3)76-51/h21-54,58-73H,7-20H2,1-6H3/t21-,22?,23+,24-,25+,26+,27+,28-,29+,30-,31+,32?,33?,34?,35?,36+,37+,38-,39-,40?,41-,42?,43+,44?,45?,46+,47+,48+,49?,50+,51+,52-,53+,54+,55-,56-,57+/m1/s1 [H][C@@]12C[C@H](O[C@]3(C)OC[C@H](C)CC3O)[C@H](CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](O)[C@@]2([H])C[C@H](CC[C@]12C)O[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)C3O)C2O[C@@H]2OC(CO)[C@@H](O)[C@H](O[C@@H]3OC(C)[C@H](O)C(O)[C@@H]3O)C2O)[C@H](O)C1O lipidmaps:LMST01080069 JYAUPIMGOHADRY-WGMJXANTSA-N MNXM25602 3-Oxohexanoyl-[acp] C6H9O2SR 0 CCCC(=O)CC(=O)S[*] chebi:1642 MNXM25603 6alpha-Hydroxy-5beta-cholan-24-oic Acid C24H39O3 -1 375.5652 InChI=1S/C24H40O3/c1-15(7-10-22(26)27)17-8-9-18-16-14-21(25)20-6-4-5-12-23(20,2)19(16)11-13-24(17,18)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010007 AOZMFMMOEOBOTA-ZXJFLWJTSA-M MNXM25604 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(KDNalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C86H151N3O39 -2 1851.1169 InChI=1S/C86H153N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-60(103)89-50(51(98)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)47-117-80-69(110)68(109)72(58(45-94)120-80)122-82-71(112)78(128-86(84(115)116)40-53(100)63(104)76(126-86)65(106)55(102)42-91)73(59(46-95)121-82)123-79-62(88-49(4)97)74(66(107)56(43-92)118-79)124-81-70(111)77(67(108)57(44-93)119-81)127-85(83(113)114)39-52(99)61(87-48(3)96)75(125-85)64(105)54(101)41-90/h35,37,50-59,61-82,90-95,98-102,104-112H,5-34,36,38-47H2,1-4H3,(H,87,96)(H,88,97)(H,89,103)(H,113,114)(H,115,116)/p-2/b37-35+/t50-,51+,52?,53?,54+,55+,56?,57?,58?,59?,61+,62?,63+,64+,65+,66-,67-,68+,69?,70?,71?,72+,73-,74+,75?,76?,77-,78+,79-,80+,81-,82-,85-,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CC04 PDOOCGZRLBBRKX-CNWFKJIVSA-L MNXM25605 NeuAcalpha2-3Galbeta1-3(NeuAcalpha2-6)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C86H150N4O39 -2 1864.1157 InChI=1S/C86H152N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(104)90-50(51(99)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-118-80-70(111)69(110)73(58(44-95)122-80)124-81-71(112)77(66(107)56(42-93)120-81)126-79-63(89-49(5)98)74(68(109)59(123-79)46-119-85(83(114)115)38-52(100)61(87-47(3)96)75(127-85)64(105)54(102)40-91)125-82-72(113)78(67(108)57(43-94)121-82)129-86(84(116)117)39-53(101)62(88-48(4)97)76(128-86)65(106)55(103)41-92/h34,36,50-59,61-82,91-95,99-103,105-113H,6-33,35,37-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,104)(H,114,115)(H,116,117)/p-2/b36-34+/t50-,51+,52?,53?,54+,55+,56?,57?,58?,59?,61+,62+,63?,64+,65+,66-,67-,68+,69+,70?,71?,72?,73+,74+,75?,76?,77-,78-,79-,80+,81-,82-,85+,86-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DU03 YRHRSEFMNZHWAX-KYPIVUDESA-L MNXM25606 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C101H179N4O45 -1 2169.5023 InChI=1S/C101H180N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(119)105-58(59(116)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-135-95-81(129)79(127)86(66(51-111)142-95)144-98-82(130)90(74(122)62(47-107)138-98)147-93-70(103-56(5)114)77(125)85(65(50-110)140-93)143-97-83(131)91(75(123)63(48-108)137-97)148-94-71(104-57(6)115)89(146-96-80(128)78(126)72(120)54(3)136-96)87(67(52-112)141-94)145-99-84(132)92(76(124)64(49-109)139-99)150-101(100(133)134)45-60(117)69(102-55(4)113)88(149-101)73(121)61(118)46-106/h41,43,54,58-67,69-99,106-112,116-118,120-132H,7-40,42,44-53H2,1-6H3,(H,102,113)(H,103,114)(H,104,115)(H,105,119)(H,133,134)/p-1/b43-41+/t54?,58-,59+,60?,61+,62?,63?,64?,65?,66?,67?,69+,70?,71?,72+,73+,74-,75-,76-,77+,78?,79+,80-,81?,82?,83?,84?,85+,86+,87+,88?,89+,90-,91-,92-,93-,94-,95+,96+,97-,98-,99-,101-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EJ06 MXBGAEQTJMZJQN-ODPIYLFQSA-M MNXM25607 4,8,12,16-hexadecatetraenoic acid C16H23O2 -1 247.3532 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2,5-6,8-9,12-13H,1,3-4,7,10-11,14-15H2,(H,17,18)/p-1/b6-5+,9-8+,13-12+ [O-]C(=O)CC\C=C\CC\C=C\C\C=C\CCC=C lipidmaps:LMFA01030165 PPFXXOXUWGSHRC-JULSWDIZSA-M MNXM25608 23,24-Dimethylcholest-22-en-3beta-ol C29H50O 0 414.7067 InChI=1S/C29H50O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h16,18,20-27,30H,8-15,17H2,1-7H3/b19-16+/t20?,21?,22?,23-,24?,25+,26?,27?,28-,29+/m0/s1 CC(C)C(C)C(\C)=C\C(C)[C@H]1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C lipidmaps:LMST01030145 NWPUQBNUEHLQTQ-BVETUUEMSA-N MNXM25609 3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA C48H74N7O21P3S -4 1210.124 InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38?,39+,40+,44-,47+,48-/m1/s1 [H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@]([H])(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST01010216 AWLXQJGPNLCTLM-XBEMAGBDSA-J MNXM25610 Cyanidin 3-(6''-p-coumarylglucoside)-5-4''',6'''-dimalonylglucoside) C42H38O24 -2 926.7378 InChI=1S/C42H40O24/c43-19-5-1-17(2-6-19)3-8-31(51)59-15-27-34(54)35(55)37(57)41(64-27)63-26-12-21-24(61-39(26)18-4-7-22(45)23(46)9-18)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p-2/t27?,28?,34-,35?,36-,37?,38?,40-,41-,42-/m1/s1 O[C@@H]1C(COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c(O[C@@H]4OC(COC(=O)CC([O-])=O)[C@@H](OC(=O)CC([O-])=O)[C@H](O)C4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)C(O)C1O lipidmaps:LMPK12010165 JJJMVXFRCMSVEA-MGJFSSHNSA-L MNXM25611 3,4,2',4',alpha-Pentahydroxydihydrochalcone C15H14O6 0 290.2681 InChI=1S/C15H14O6/c16-9-2-3-10(12(18)7-9)15(21)14(20)6-8-1-4-11(17)13(19)5-8/h1-5,7,14,16-20H,6H2/t14-/m1/s1 O[C@H](Cc1ccc(O)c(O)c1)C(=O)c1ccc(O)cc1O lipidmaps:LMPK12120580 CYRHKFJOQQQLAM-CQSZACIVSA-N MNXM25612 5Z,8Z,11Z-Eicosatrienedioic acid C20H30O4 -2 334.4509 InChI=1S/C20H32O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3,7,9-10,12H,2,4-6,8,11,13-18H2,(H,21,22)(H,23,24)/p-2/b3-1-,9-7-,12-10- [O-]C(=O)CCCC\C=C/C\C=C/CCCC\C=C/CCCC([O-])=O lipidmaps:LMFA01170128 XXBTWFRPYVFWSA-USRXDSLMSA-L MNXM25613 2-Hydroxy-3,4,6-trimethoxydihydrochalcone C18H20O5 0 316.3484 InChI=1S/C18H20O5/c1-21-15-11-16(22-2)18(23-3)17(20)13(15)9-10-14(19)12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3 COc1cc(OC)c(OC)c(O)c1CCC(=O)c1ccccc1 lipidmaps:LMPK12120609 ADHYECILSBTSIG-UHFFFAOYSA-N MNXM25614 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C91H162N3O40 -1 1938.2566 InChI=1S/C91H163N3O40/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(106)94-53(54(103)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-121-85-73(115)71(113)77(60(47-99)127-85)128-87-75(117)82(68(110)58(45-97)123-87)132-88-74(116)81(67(109)57(44-96)124-88)131-84-64(93-52(5)102)80(130-86-72(114)70(112)65(107)50(3)122-86)78(61(48-100)126-84)129-89-76(118)83(69(111)59(46-98)125-89)134-91(90(119)120)42-55(104)63(92-51(4)101)79(133-91)66(108)56(105)43-95/h38,40,50,53-61,63-89,95-100,103-105,107-118H,6-37,39,41-49H2,1-5H3,(H,92,101)(H,93,102)(H,94,106)(H,119,120)/p-1/b40-38+/t50?,53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65+,66+,67-,68-,69-,70?,71+,72-,73?,74?,75?,76?,77+,78+,79?,80+,81-,82-,83-,84-,85+,86+,87-,88+,89-,91-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)[C@H](O[C@H]5OC(C)[C@@H](O)C(O)[C@@H]5O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GH05 BXIFSTUANHNQNA-FKADTUECSA-M MNXM25615 19-oxo-eicosanoic acid C20H37O3 -1 325.5065 InChI=1S/C20H38O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h2-18H2,1H3,(H,22,23)/p-1 CC(=O)CCCCCCCCCCCCCCCCCC([O-])=O lipidmaps:LMFA01060132 HFBZWKDJHBQKOO-UHFFFAOYSA-M MNXM25616 5,7,2',4'-Tetrahydroxy-6,8,5'-trimethoxyflavone C18H15O9 -1 375.3068 InChI=1S/C18H16O9/c1-24-12-4-7(8(19)5-9(12)20)11-6-10(21)13-14(22)17(25-2)15(23)18(26-3)16(13)27-11/h4-6,19-20,22-23H,1-3H3/p-1 COc1cc(c(O)cc1O)-c1cc(=O)c2c(O)c(OC)c([O-])c(OC)c2o1 lipidmaps:LMPK12111499 KVAUVKHVYDKYMY-UHFFFAOYSA-M MNXM25617 9-oxo-24-methylene-9,11-seco-cholest-5-en-3beta,11-diol C28H46O3 0 430.663 InChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h9,18,20,22-25,29-30H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,27+,28-/m1/s1 [H][C@@](C)(CCC(=C)C(C)C)[C@@]1([H])CC[C@@]([H])([C@]2([H])CC=C3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO lipidmaps:LMST01031070 KYURAZBDCWKPSB-CIPFQRFKSA-N MNXM25618 GalNAcbeta1-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C81H143N4O36 -1 1749.0079 InChI=1S/C81H144N4O36/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(98)85-47(48(95)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-110-77-66(105)65(104)69(54(41-90)114-77)116-79-68(107)74(121-81(80(108)109)36-49(96)57(82-44(3)92)72(120-81)60(99)50(97)37-86)70(55(42-91)115-79)117-76-59(84-46(5)94)71(62(101)52(39-88)112-76)118-78-67(106)73(63(102)53(40-89)113-78)119-75-58(83-45(4)93)64(103)61(100)51(38-87)111-75/h32,34,47-55,57-79,86-91,95-97,99-107H,6-31,33,35-43H2,1-5H3,(H,82,92)(H,83,93)(H,84,94)(H,85,98)(H,108,109)/p-1/b34-32+/t47-,48+,49?,50+,51?,52?,53?,54?,55?,57+,58?,59?,60+,61-,62-,63-,64+,65+,66?,67?,68?,69+,70-,71+,72?,73-,74+,75-,76-,77+,78-,79-,81-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CO02 PDDNDHMQKPFCIA-UNNVHZSSSA-M MNXM25619 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C90H163N3O37 0 1879.2551 InChI=1S/C90H163N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)73(112)78(61(49-99)124-86)125-88-76(115)81(69(108)59(47-97)121-88)128-84-63(91-52(4)100)79(67(106)57(45-95)119-84)126-89-77(116)82(70(109)60(48-98)122-89)129-85-64(92-53(5)101)80(68(107)58(46-96)120-85)127-90-83(72(111)66(105)56(44-94)123-90)130-87-74(113)71(110)65(104)51(3)118-87/h40,42,51,54-61,63-90,94-99,102,104-116H,6-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b42-40+/t51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66-,67+,68+,69-,70-,71?,72-,73+,74-,75?,76?,77?,78+,79+,80+,81-,82-,83?,84-,85-,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AN06 PIWFJJDGXDBYQP-LGZJMKFASA-N MNXM25620 (1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid C16H27O3 -1 267.3843 InChI=1S/C16H28O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h13-14H,2-12H2,1H3,(H,18,19)/p-1/t13-,14-/m0/s1 CCCCC[C@H]1[C@@H](CCCCCC([O-])=O)CCC1=O lipidmaps:LMFA02010015 MTWJEFNRVOYKJI-KBPBESRZSA-M MNXM25621 GalNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C68H123N3O28 0 1430.7075 InChI=1S/C68H123N3O28/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(79)41(71-48(80)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-90-66-57(87)56(86)61(47(37-76)95-66)97-68-59(89)63(53(83)45(35-74)93-68)99-65-50(70-40(4)78)55(85)60(46(36-75)94-65)96-67-58(88)62(52(82)44(34-73)92-67)98-64-49(69-39(3)77)54(84)51(81)43(33-72)91-64/h29,31,41-47,49-68,72-76,79,81-89H,5-28,30,32-38H2,1-4H3,(H,69,77)(H,70,78)(H,71,80)/b31-29+/t41-,42+,43?,44?,45?,46?,47?,49?,50?,51-,52-,53-,54+,55+,56+,57?,58?,59?,60+,61+,62-,63-,64-,65-,66+,67-,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BN01 VFPAMRWNZCZNLF-IFGFSFSMSA-N MNXM25622 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:0) C110H196N4O51 0 2390.7294 InChI=1S/C110H196N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(126)114-60(61(125)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)53-146-104-90(143)87(140)93(68(52-121)156-104)158-107-91(144)97(81(134)67(51-120)153-107)162-102-72(112-58(6)123)95(79(132)65(49-118)151-102)159-108-92(145)98(163-103-73(113-59(7)124)96(80(133)66(50-119)152-103)161-110-100(86(139)77(130)63(47-116)155-110)165-106-89(142)84(137)75(128)56(4)149-106)82(135)69(157-108)54-147-101-71(111-57(5)122)94(78(131)64(48-117)150-101)160-109-99(85(138)76(129)62(46-115)154-109)164-105-88(141)83(136)74(127)55(3)148-105/h42,44,55-56,60-69,71-110,115-121,125,127-145H,8-41,43,45-54H2,1-7H3,(H,111,122)(H,112,123)(H,113,124)(H,114,126)/b44-42+/t55?,56?,60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74+,75+,76-,77-,78+,79+,80+,81-,82-,83?,84?,85-,86-,87+,88-,89-,90?,91?,92?,93+,94+,95+,96+,97-,98-,99?,100?,101+,102-,103-,104+,105+,106+,107-,108-,109-,110-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AZ06 UZCXGCKEOFUPFH-SIKHQRLLSA-N MNXM25623 Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C142H246N6O78 0 3285.466 InChI=1S/C142H246N6O78/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-82(168)148-65(66(167)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)57-197-133-109(190)105(186)121(79(56-161)212-133)220-140-110(191)122(91(172)70(47-152)206-140)221-130-85(145-62(5)164)100(181)119(77(54-159)209-130)218-141-115(196)127(96(177)81(213-141)59-199-129-84(144-61(4)163)98(179)117(75(52-157)208-129)216-138-112(193)124(93(174)72(49-154)204-138)225-135-107(188)103(184)89(170)68(45-150)201-135)223-132-87(147-64(7)166)101(182)120(78(55-160)211-132)219-142-114(195)126(222-131-86(146-63(6)165)99(180)118(76(53-158)210-131)217-139-113(194)125(94(175)73(50-155)205-139)226-136-108(189)104(185)90(171)69(46-151)202-136)95(176)80(214-142)58-198-128-83(143-60(3)162)97(178)116(74(51-156)207-128)215-137-111(192)123(92(173)71(48-153)203-137)224-134-106(187)102(183)88(169)67(44-149)200-134/h22-23,40,42,65-81,83-142,149-161,167,169-196H,8-21,24-39,41,43-59H2,1-7H3,(H,143,162)(H,144,163)(H,145,164)(H,146,165)(H,147,166)(H,148,168)/b23-22-,42-40+/t65-,66+,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,83?,84?,85?,86?,87?,88-,89-,90-,91-,92-,93-,94-,95-,96-,97+,98+,99+,100+,101+,102-,103-,104-,105+,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116+,117+,118+,119+,120+,121+,122-,123-,124-,125-,126-,127-,128+,129+,130-,131-,132-,133+,134-,135-,136+,137-,138-,139-,140-,141-,142-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O[C@H]9OC(CO)[C@H](O)[C@H](O)C9O)C8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BU07 FOIHLZZHNGCWPI-WSEWJTRWSA-N MNXM25624 5beta-Cholestane-3beta,7alpha,12alpha,25-tetrol C27H48O4 0 436.6676 InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17+,18+,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030103 NTIXPPFPXLYJCT-LBXZMVETSA-N MNXM25625 6E,8E,12E-Hexadecatrien-10-ynoic acid C16H19O2 -1 243.3214 InChI=1S/C16H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-5,8-11H,12-15H2,1H3,(H,17,18)/p-1/b3-2-,5-4+,9-8+,11-10+ C\C=C/C=C/C#C\C=C\C=C\CCCCC([O-])=O lipidmaps:LMFA01030706 PQEDBXYGXRUDBS-MVYQUDTQSA-M MNXM25626 6-Hydroxycyanidin 3-rutinoside C27H30O16 0 610.5175 InChI=1S/C27H30O16/c1-8-17(31)21(35)23(37)26(40-8)39-7-16-20(34)22(36)24(38)27(43-16)42-15-5-10-14(6-13(30)19(33)18(10)32)41-25(15)9-2-3-11(28)12(29)4-9/h2-6,8,16-17,20-24,26-27,31,34-38H,7H2,1H3,(H4-,28,29,30,32,33)/t8?,16?,17-,20+,21-,22?,23?,24?,26+,27+/m0/s1 CC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O)c([O-])c(O)cc4[o+]c3-c3ccc(O)c(O)c3)C(O)C(O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O lipidmaps:LMPK12010426 TZAVOGUPJPOVFA-JDABBTHNSA-N MNXM25627 GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C87H148N5O42 -3 1936.116 InChI=1S/C87H151N5O42/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(103)49(92-60(108)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-123-80-71(115)70(114)73(58(42-97)125-80)127-81-72(116)78(74(59(43-98)126-81)128-79-64(91-48(6)102)69(113)66(110)55(39-94)124-79)134-87(84(121)122)37-53(106)63(90-47(5)101)77(133-87)68(112)57(41-96)130-86(83(119)120)36-52(105)62(89-46(4)100)76(132-86)67(111)56(40-95)129-85(82(117)118)35-51(104)61(88-45(3)99)75(131-85)65(109)54(107)38-93/h31,33,49-59,61-81,93-98,103-107,109-116H,7-30,32,34-44H2,1-6H3,(H,88,99)(H,89,100)(H,90,101)(H,91,102)(H,92,108)(H,117,118)(H,119,120)(H,121,122)/p-3/b33-31+/t49-,50+,51?,52?,53?,54+,55?,56+,57+,58?,59?,61+,62+,63+,64?,65+,66-,67+,68+,69+,70+,71?,72?,73+,74-,75?,76?,77?,78+,79-,80+,81-,85+,86+,87-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AO01 VEQIRBNQLSOJBN-SMCBQTLFSA-K MNXM25628 Galalpha1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C74H134N2O32 0 1563.85 InChI=1S/C74H134N2O32/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(84)76-43(44(83)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-97-70-61(94)58(91)64(48(38-80)103-70)104-73-62(95)67(54(87)46(36-78)100-73)107-69-51(75-42(4)82)66(106-71-59(92)56(89)52(85)41(3)98-71)65(49(39-81)102-69)105-74-63(96)68(55(88)47(37-79)101-74)108-72-60(93)57(90)53(86)45(35-77)99-72/h31,33,41,43-49,51-74,77-81,83,85-96H,5-30,32,34-40H2,1-4H3,(H,75,82)(H,76,84)/b33-31+/t41?,43-,44+,45?,46?,47?,48?,49?,51?,52+,53-,54-,55-,56?,57-,58+,59-,60?,61?,62?,63?,64+,65+,66+,67-,68-,69-,70+,71+,72+,73-,74-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CV02 CIRUAJTWKPJXCX-JNINPCJASA-N MNXM25629 3alpha,11beta,15beta-Trihydroxy-5beta-cholan-24-oic Acid C24H39O5 -1 407.564 InChI=1S/C24H40O5/c1-13(4-7-20(28)29)17-11-18(26)21-16-6-5-14-10-15(25)8-9-23(14,2)22(16)19(27)12-24(17,21)3/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16+,17-,18-,19+,21-,22-,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])C[C@@H](O)[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C lipidmaps:LMST04010109 PVXPAYSDAVZLBN-LVROTOMCSA-M MNXM25630 1,2-didocosanoyl-sn-glycero-3-phosphosulfocholine C51H101O8PS 0 905.382 InChI=1S/C51H101O8PS/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(52)56-47-49(48-58-60(54,55)57-45-46-61(3)4)59-51(53)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h49H,5-48H2,1-4H3/t49-/m1/s1 [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[S+](C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC lipidmaps:LMGP00000054 SNZJTWYFEIQNHP-ANFMRNGASA-N MNXM25631 3'-Formyl-2',6',beta-trihydroxy-4'-methoxy-5'-methylchalcone C18H14O6 -2 326.3013 InChI=1S/C18H16O6/c1-10-16(22)15(17(23)12(9-19)18(10)24-2)14(21)8-13(20)11-6-4-3-5-7-11/h3-9,20,22-23H,1-2H3/p-2/b13-8- COc1c(C)c([O-])c(C(=O)\C=C(/[O-])c2ccccc2)c(O)c1C=O lipidmaps:LMPK12120382 FYPNXPAVVGQFNL-JYRVWZFOSA-L MNXM25632 NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C65H117N2O21 -1 1262.6258 InChI=1S/C65H118N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h18-19,36,38,46-51,53-63,68-70,72-74,76-80H,4-17,20-35,37,39-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/p-1/b19-18-,38-36+/t46-,47+,48?,49+,50?,51?,53+,54+,55-,56+,57?,58?,59+,60?,61-,62+,63-,65-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AJ07 PFJKOHUKELZMLE-LSPBGCKWSA-M MNXM25633 9-hydroxy-5Z-nonenoic acid C9H15O3 -1 171.2141 InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h1-2,10H,3-8H2,(H,11,12)/p-1/b2-1- OCCC\C=C/CCCC([O-])=O lipidmaps:LMFA01050232 WPQRIXDVEGLWLV-UPHRSURJSA-M MNXM25634 5,7,2',3'-Tetrahydroxyflavone C15H9O6 -1 285.2289 InChI=1S/C15H10O6/c16-7-4-10(18)14-11(19)6-12(21-13(14)5-7)8-2-1-3-9(17)15(8)20/h1-6,16-18,20H/p-1 Oc1cccc(c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1 lipidmaps:LMPK12110137 STAGATUVRDVEAT-UHFFFAOYSA-M MNXM25635 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C108H190N4O51 0 2360.6604 InChI=1S/C108H190N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(125)112-58(59(124)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-144-102-86(140)82(136)91(65(49-118)154-102)156-107-88(142)98(77(131)62(46-115)149-107)163-101-71(111-57(7)123)95(160-104-84(138)80(134)73(127)54(4)146-104)93(67(51-120)153-101)158-108-89(143)96(75(129)63(47-116)150-108)161-99-69(109-55(5)121)78(132)90(64(48-117)151-99)155-106-87(141)97(76(130)61(45-114)148-106)162-100-70(110-56(6)122)94(159-103-83(137)79(133)72(126)53(3)145-103)92(66(50-119)152-100)157-105-85(139)81(135)74(128)60(44-113)147-105/h22-23,40,42,53-54,58-67,69-108,113-120,124,126-143H,8-21,24-39,41,43-52H2,1-7H3,(H,109,121)(H,110,122)(H,111,123)(H,112,125)/b23-22-,42-40+/t53?,54?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72+,73+,74-,75-,76-,77-,78+,79?,80?,81-,82+,83-,84-,85?,86?,87?,88?,89?,90+,91+,92+,93+,94+,95+,96-,97-,98-,99-,100-,101-,102+,103+,104+,105-,106-,107-,108-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CH07 LBEUVYDWECMTIO-HACUOMAKSA-N MNXM25636 Delphinidin 3,3'-di-glucoside-5-(6-caffeoylglucoside) C42H46O25 0 950.7996 InChI=1S/C42H46O25/c43-11-25-30(51)33(54)36(57)41(65-25)63-23-7-15(6-20(48)29(23)50)39-24(64-42-37(58)34(55)31(52)26(12-44)66-42)10-17-21(61-39)8-16(45)9-22(17)62-40-38(59)35(56)32(53)27(67-40)13-60-28(49)4-2-14-1-3-18(46)19(47)5-14/h1-10,25-27,30-38,40-44,51-59H,11-13H2,(H4-,45,46,47,48,49,50)/t25?,26?,27?,30-,31-,32-,33+,34+,35+,36?,37?,38?,40-,41-,42-/m1/s1 OCC1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc([O-])cc(O[C@@H]4OC(COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)C4O)c3cc2O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010315 BIBNUKILYWNEFA-PDJZORSRSA-N MNXM25637 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601EP00 MNXM25638 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C69H124N3O26 -1 1411.7279 InChI=1S/C69H125N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(82)72-45(46(79)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-91-66-59(87)58(86)61(50(40-75)93-66)95-67-60(88)64(62(51(41-76)94-67)96-65-54(71-44(4)78)57(85)56(84)49(39-74)92-65)98-69(68(89)90)37-47(80)53(70-43(3)77)63(97-69)55(83)48(81)38-73/h33,35,45-51,53-67,73-76,79-81,83-88H,5-32,34,36-42H2,1-4H3,(H,70,77)(H,71,78)(H,72,82)(H,89,90)/p-1/b35-33+/t45-,46+,47?,48+,49?,50?,51?,53+,54?,55+,56-,57+,58+,59?,60?,61+,62-,63?,64+,65-,66+,67-,69-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AM03 OBOZLYBYENZWAE-WXZIGYAFSA-M MNXM25640 3beta,7beta-Dihydroxychol-5-en-24-oic Acid C24H37O4 -1 389.5487 InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h13-14,16-20,22,25-26H,4-12H2,1-3H3,(H,27,28)/p-1/t14-,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C lipidmaps:LMST04010218 PXHCARRJGFGPAC-SZQOYVLDSA-M MNXM25641 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3(Fucalpha1-3GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C99H173N4O44 -1 2123.4339 InChI=1S/C99H174N4O44/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(115)103-57(58(112)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)50-132-93-81(127)78(124)84(63(48-107)139-93)141-96-82(128)89(75(121)65(140-96)51-133-91-68(101-55(6)110)86(73(119)61(46-105)136-91)143-95-80(126)77(123)71(117)53(4)135-95)145-92-69(102-56(7)111)88(85(64(49-108)138-92)142-94-79(125)76(122)70(116)52(3)134-94)144-97-83(129)90(74(120)62(47-106)137-97)147-99(98(130)131)44-59(113)67(100-54(5)109)87(146-99)72(118)60(114)45-104/h22-23,40,42,52-53,57-65,67-97,104-108,112-114,116-129H,8-21,24-39,41,43-51H2,1-7H3,(H,100,109)(H,101,110)(H,102,111)(H,103,115)(H,130,131)/p-1/b23-22-,42-40+/t52?,53?,57-,58+,59?,60+,61?,62?,63?,64?,65?,67+,68?,69?,70+,71+,72+,73+,74-,75-,76?,77?,78+,79-,80-,81?,82?,83?,84+,85+,86+,87?,88+,89-,90-,91+,92-,93+,94+,95+,96-,97-,99-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DX07 CSNLQULVJYJPML-OEDRWCMXSA-M MNXM25642 5Z,12Z-otadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,13-14H,2-5,8-12,15-17H2,1H3,(H,19,20)/p-1/b7-6-,14-13- CCCCC\C=C/CCCCC\C=C/CCCC([O-])=O lipidmaps:LMFA01030110 BTAPSSPXWIGXBH-ZBXVJARNSA-M MNXM25643 Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C68H126N2O23 0 1339.7276 InChI=1S/C68H126N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-60(84)58(82)62(50(42-73)89-66)91-68-61(85)64(93-67-59(83)57(81)55(79)49(41-72)88-67)63(51(43-74)90-68)92-65-53(69-45(3)75)56(80)54(78)48(40-71)87-65/h36,38,46-51,53-68,71-74,76,78-85H,4-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b38-36+/t46-,47+,48?,49?,50?,51?,53?,54-,55-,56+,57-,58+,59?,60?,61?,62+,63-,64+,65-,66+,67+,68-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505DO05 QJQWWFJZFNGPNY-NIVTYSDWSA-N MNXM25644 GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C92H159N5O44 -2 2039.2551 InChI=1S/C92H161N5O44/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(114)97-51(52(109)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-128-86-73(121)72(120)76(59(43-102)131-86)134-87-74(122)82(140-91(89(124)125)37-53(110)63(93-47(3)105)80(138-91)67(115)55(112)39-98)78(61(45-104)132-87)136-85-66(96-50(6)108)79(70(118)58(42-101)130-85)137-88-75(123)83(77(60(44-103)133-88)135-84-65(95-49(5)107)71(119)69(117)57(41-100)129-84)141-92(90(126)127)38-54(111)64(94-48(4)106)81(139-92)68(116)56(113)40-99/h33,35,51-61,63-88,98-104,109-113,115-123H,7-32,34,36-46H2,1-6H3,(H,93,105)(H,94,106)(H,95,107)(H,96,108)(H,97,114)(H,124,125)(H,126,127)/p-2/b35-33+/t51-,52+,53?,54?,55+,56+,57?,58?,59?,60?,61?,63+,64+,65?,66?,67+,68+,69-,70-,71+,72+,73?,74?,75?,76+,77-,78-,79+,80?,81?,82+,83+,84-,85-,86+,87-,88-,91-,92-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BG02 WTDCOPYPWORXAQ-OCMFLIHXSA-L MNXM25645 Delphinidin 3-gentiobioside C27H29O17 -1 625.5095 InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-28,34-39H,6-7H2,(H4-,29,30,31,32,33)/p-1/t16?,17?,19-,20-,21+,22+,23?,24?,26-,27-/m1/s1 OCC1O[C@@H](OCC2O[C@@H](Oc3cc4c([O-])cc([O-])cc4[o+]c3-c3cc(O)c(O)c(O)c3)C(O)[C@@H](O)[C@@H]2O)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010314 WIIMVXRNTVGXEQ-KTHVRTEASA-M MNXM25646 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C90H161N3O37 0 1877.2392 InChI=1S/C90H161N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)73(112)80(61(49-99)124-86)126-89-77(116)82(68(107)58(46-96)120-89)129-84-63(91-52(4)100)69(108)78(59(47-97)122-84)125-88-76(115)81(67(106)57(45-95)119-88)128-85-64(92-53(5)101)70(109)79(60(48-98)123-85)127-90-83(72(111)66(105)56(44-94)121-90)130-87-74(113)71(110)65(104)51(3)118-87/h20-21,40,42,51,54-61,63-90,94-99,102,104-116H,6-19,22-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b21-20-,42-40+/t51?,54-,55+,56?,57?,58?,59?,60?,61?,63?,64?,65+,66-,67-,68-,69+,70+,71?,72-,73+,74-,75?,76?,77?,78+,79+,80+,81-,82-,83?,84-,85-,86+,87+,88-,89-,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AM08 XCXHRYCHSIOKDM-NWGPDMRNSA-N MNXM25647 Cyanidin 3-(3'',6''-dimalonylglucoside) C27H21O17 -3 617.4471 InChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,38-39H,7-9H2,(H5-,28,29,30,31,32,33,34,35)/p-3/t18?,23-,24?,26?,27-/m1/s1 O[C@@H]1C(COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)C(O)C1OC(=O)CC([O-])=O lipidmaps:LMPK12010138 CXGHPQSURHQOBH-PCLORNGKSA-K MNXM25648 12beta,16beta,20R-trihydroxy-cholest-1,4-dien-3-one C27H42O4 0 430.62 InChI=1S/C27H42O4/c1-16(2)7-6-11-26(4,31)24-22(29)14-21-19-9-8-17-13-18(28)10-12-25(17,3)20(19)15-23(30)27(21,24)5/h10,12-13,16,19-24,29-31H,6-9,11,14-15H2,1-5H3/t19-,20+,21+,22+,23-,24-,25+,26-,27-/m1/s1 [H][C@@]12C[C@H](O)[C@]([H])([C@](C)(O)CCCC(C)C)[C@@]1(C)[C@H](O)C[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C lipidmaps:LMST01010339 VMYXEDHXCHZEOG-KFXBGMTHSA-N MNXM25649 Fucalpha1-2Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C104H184N4O51 0 2306.57 InChI=1S/C104H184N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-64(121)108-54(55(120)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)48-140-98-83(137)80(134)88(63(47-116)150-98)152-102-85(139)91(73(127)59(43-112)145-102)156-95-65(105-51(5)117)75(129)86(61(45-114)148-95)151-101-84(138)90(72(126)58(42-111)144-101)155-96-66(106-52(6)118)76(130)87(62(46-115)149-96)153-104-94(159-100-82(136)78(132)69(123)50(4)142-100)92(74(128)60(44-113)147-104)157-97-67(107-53(7)119)89(71(125)57(41-110)143-97)154-103-93(79(133)70(124)56(40-109)146-103)158-99-81(135)77(131)68(122)49(3)141-99/h36,38,49-50,54-63,65-104,109-116,120,122-139H,8-35,37,39-48H2,1-7H3,(H,105,117)(H,106,118)(H,107,119)(H,108,121)/b38-36+/t49?,50?,54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68+,69+,70-,71-,72-,73-,74-,75+,76+,77?,78?,79-,80+,81-,82-,83?,84?,85?,86+,87+,88+,89+,90-,91-,92-,93?,94?,95-,96-,97+,98+,99+,100+,101-,102-,103-,104-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505AX03 BVYPICCGKYIXDK-HQSDTJONSA-N MNXM25650 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0601GO00 MNXM25651 Delphinidin 3-(6-(Z)-p-coumaroylglucoside)-5-(6-malonylglucoside) C39H37O22 -1 857.6984 InChI=1S/C39H38O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,48)/p-1/t25?,26?,31-,32-,33+,34+,35?,36?,38-,39-/m1/s1 O[C@@H]1C(COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4OC(COC(=O)\C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)C4O)cc23)-c2cc(O)c(O)c(O)c2)C(O)[C@H]1O lipidmaps:LMPK12010341 LXITVYYZHYMDFB-UASJYCTDSA-M MNXM25652 3-O-(Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-(25R)-furost-5-en-3beta,22,26-triol C52H88O22 0 1065.2419 InChI=1S/C52H88O22/c1-8-28-31(74-52(7,65)16-11-22(2)21-66-46-40(61)39(60)36(57)32(19-53)70-46)18-30-27-10-9-25-17-26(12-14-50(25,5)29(27)13-15-51(28,30)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(33(20-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h9,22-24,26-49,53-65H,8,10-21H2,1-7H3/t22-,23?,24?,26+,27-,28+,29+,30+,31+,32?,33?,34+,35+,36-,37?,38?,39+,40?,41+,42+,43+,44-,45?,46-,47+,48+,49-,50+,51-,52+/m1/s1 [H][C@@]12C[C@H](O[C@](C)(O)CC[C@@H](C)CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H](CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)O[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(C)[C@H](O)C(O)[C@@H]2O)[C@H](O)C1O[C@@H]1OC(C)[C@H](O)C(O)[C@@H]1O lipidmaps:LMST01070012 SRMWFPCWWQMDOO-NZCXPKAHSA-N MNXM25653 GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C98H173N5O43 0 2109.4299 InChI=1S/C98H173N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(116)103-56(57(115)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-131-95-81(127)80(126)85(64(49-110)139-95)141-96-82(128)89(76(122)62(47-108)137-96)145-93-70(102-55(6)114)87(74(120)61(46-107)135-93)143-98-84(130)90(77(123)65(140-98)51-132-91-67(99-52(3)111)78(124)71(117)58(43-104)133-91)146-94-69(101-54(5)113)86(73(119)60(45-106)136-94)142-97-83(129)88(75(121)63(48-109)138-97)144-92-68(100-53(4)112)79(125)72(118)59(44-105)134-92/h21-22,39,41,56-65,67-98,104-110,115,117-130H,7-20,23-38,40,42-51H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,114)(H,103,116)/b22-21-,41-39+/t56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70?,71+,72-,73+,74+,75-,76-,77-,78+,79+,80+,81?,82?,83?,84?,85+,86+,87+,88-,89-,90-,91+,92+,93-,94-,95+,96-,97-,98-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BH07 RJFAGPIKDSEBLX-HOQQYODRSA-N MNXM25654 5,7,3',5'-Tetrahydroxy-6-methylflavanone C16H14O6 0 302.2788 InChI=1S/C16H14O6/c1-7-11(19)5-14-15(16(7)21)12(20)6-13(22-14)8-2-9(17)4-10(18)3-8/h2-5,13,17-19,21H,6H2,1H3 Cc1c(O)cc2OC(CC(=O)c2c1O)c1cc(O)cc(O)c1 lipidmaps:LMPK12140201 UJGWWLIHIJYSGZ-UHFFFAOYSA-N MNXM25655 GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3(GalNAcbeta1-4Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C100H177N5O43 0 2137.4831 InChI=1S/C100H177N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(118)105-58(59(117)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-133-97-83(129)81(127)89(65(50-111)140-97)145-100-86(132)92(148-99-85(131)91(76(122)63(48-109)138-99)147-96-72(104-57(6)116)90(75(121)62(47-108)137-96)146-95-70(102-55(4)114)79(125)74(120)61(46-107)136-95)77(123)67(142-100)53-134-93-71(103-56(5)115)80(126)87(64(49-110)139-93)144-98-84(130)82(128)88(66(51-112)141-98)143-94-69(101-54(3)113)78(124)73(119)60(45-106)135-94/h21-22,41,43,58-67,69-100,106-112,117,119-132H,7-20,23-40,42,44-53H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,116)(H,105,118)/b22-21-,43-41+/t58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73-,74-,75-,76-,77-,78+,79+,80+,81+,82+,83?,84?,85?,86?,87+,88-,89+,90+,91-,92-,93+,94-,95+,96-,97+,98-,99+,100-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0506AH08 QROJFOHQLJRLOC-UODCJMKFSA-N MNXM25656 Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C72H131NO33 0 1538.7974 InChI=1S/C72H131NO33/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-48(81)73-40(41(80)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)39-95-67-57(90)54(87)62(46(37-78)100-67)102-69-58(91)55(88)63(47(38-79)101-69)103-70-59(92)65(51(84)43(34-75)97-70)105-72-61(94)66(52(85)45(36-77)99-72)106-71-60(93)64(50(83)44(35-76)98-71)104-68-56(89)53(86)49(82)42(33-74)96-68/h29,31,40-47,49-72,74-80,82-94H,3-28,30,32-39H2,1-2H3,(H,73,81)/b31-29+/t40-,41+,42?,43?,44?,45?,46?,47?,49-,50-,51-,52-,53-,54+,55+,56?,57?,58?,59?,60?,61?,62+,63-,64-,65-,66-,67+,68+,69-,70-,71+,72+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AN02 BAKKOSSUANJGKA-ZMTYFMLASA-N MNXM25657 9,10-Dihydro-10-(3,4-dihydroxyphenyl)-pyrano[2,3-h]catechin-8-one C24H20O9 0 452.4102 InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19+,23-/m1/s1 O[C@H]1Cc2c(O)cc3OC(=O)C[C@H](c4ccc(O)c(O)c4)c3c2O[C@@H]1c1ccc(O)c(O)c1 lipidmaps:LMPK12020083 LKCOZWLUAKSRQM-MSVHQQNVSA-N MNXM25658 NeuAcalpha2-6GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C73H130N3O26 -1 1465.8183 InChI=1S/C73H131N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(85)76-49(50(82)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-95-70-64(91)62(89)67(53(43-78)97-70)101-71-65(92)63(90)66(54(44-79)98-71)100-69-58(75-48(4)81)61(88)60(87)55(99-69)46-96-73(72(93)94)41-51(83)57(74-47(3)80)68(102-73)59(86)52(84)42-77/h19-20,37,39,49-55,57-71,77-79,82-84,86-92H,5-18,21-36,38,40-46H2,1-4H3,(H,74,80)(H,75,81)(H,76,85)(H,93,94)/p-1/b20-19-,39-37+/t49-,50+,51?,52+,53?,54?,55?,57+,58?,59+,60-,61+,62+,63+,64?,65?,66-,67+,68?,69-,70+,71-,73+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EK07 GSBLIDILRVXHOI-FSCAKENVSA-M MNXM25659 11beta,12beta-Dihydroxy-5beta-cholan-24-oic Acid C24H39O4 -1 391.5646 InChI=1S/C24H40O4/c1-14(7-12-19(25)26)17-10-11-18-16-9-8-15-6-4-5-13-23(15,2)20(16)21(27)22(28)24(17,18)3/h14-18,20-22,27-28H,4-13H2,1-3H3,(H,25,26)/p-1/t14-,15+,16+,17-,18+,20-,21-,22-,23+,24-/m1/s1 [H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])[C@@H](O)[C@@H](O)[C@]12C lipidmaps:LMST04010386 ASBYOUYQSVMWJM-WLRTZTAHSA-M MNXM25660 estrane-3alpha,17alpha-diol C18H30O2 0 278.4296 InChI=1S/C18H30O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-17,19-20H,2-10H2,1H3/t11-,12+,13?,14+,15+,16-,17+,18-/m0/s1 [H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3CC[C@@H](O)C[C@]3([H])CC[C@@]21[H] lipidmaps:LMST02010019 QNKATSBSLLYTMH-IRGUFUGLSA-N MNXM25661 Galbeta1-4GlcNAcbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C82H149N3O33 0 1705.0608 InChI=1S/C82H149N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-69(104)67(102)73(57(46-91)113-79)115-81-70(105)76(64(99)54(43-88)110-81)118-78-60(84-49(4)93)74(62(97)53(42-87)108-78)116-82-71(106)75(63(98)55(44-89)111-82)117-77-59(83-48(3)92)65(100)72(56(45-90)112-77)114-80-68(103)66(101)61(96)52(41-86)109-80/h37,39,50-57,59-82,86-91,94,96-106H,5-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62+,63-,64-,65+,66-,67+,68?,69?,70?,71?,72+,73+,74+,75-,76-,77-,78-,79+,80-,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504BR05 PLDPPQOCFZLIAW-CXEJHMNESA-N MNXM25662 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3(GlcNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C115H199N6O60 -1 2625.8153 InChI=1S/C115H200N6O60/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-70(139)121-57(58(136)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)49-160-108-90(154)88(152)97(68(48-130)170-108)174-110-91(155)99(79(143)62(42-124)164-110)176-106-74(119-55(7)134)85(149)94(66(46-128)168-106)172-111-92(156)100(177-107-75(120-56(8)135)86(150)95(67(47-129)169-107)173-112-93(157)101(80(144)63(43-125)165-112)181-115(114(158)159)39-59(137)71(116-52(4)131)98(180-115)77(141)60(138)40-122)82(146)69(171-111)50-161-104-73(118-54(6)133)84(148)96(65(45-127)167-104)175-113-103(179-109-89(153)87(151)76(140)51(3)162-109)102(81(145)64(44-126)166-113)178-105-72(117-53(5)132)83(147)78(142)61(41-123)163-105/h35,37,51,57-69,71-113,122-130,136-138,140-157H,9-34,36,38-50H2,1-8H3,(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,139)(H,158,159)/p-1/b37-35+/t51?,57-,58+,59?,60+,61?,62?,63?,64?,65?,66?,67?,68?,69?,71+,72?,73?,74?,75?,76+,77+,78+,79-,80-,81-,82-,83+,84+,85+,86+,87?,88+,89-,90?,91?,92?,93?,94+,95+,96+,97+,98?,99-,100-,101-,102-,103?,104+,105-,106-,107-,108+,109+,110-,111-,112-,113-,115-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O)[C@H](O)C7NC(C)=O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GA02 AKRFQCMKWWJXHM-OWXRPISCSA-M MNXM25664 GalNAcbeta1-4(NeuGcalpha2-3)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) C81H143N4O37 -1 1765.0073 InChI=1S/C81H144N4O37/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-55(98)84-46(47(95)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)43-111-77-66(106)64(104)70(52(39-89)114-77)118-78-67(107)65(105)69(53(40-90)115-78)117-76-59(83-45(4)94)72(62(102)51(38-88)113-76)120-79-68(108)74(71(54(41-91)116-79)119-75-58(82-44(3)93)63(103)61(101)50(37-87)112-75)122-81(80(109)110)35-48(96)57(85-56(99)42-92)73(121-81)60(100)49(97)36-86/h31,33,46-54,57-79,86-92,95-97,100-108H,5-30,32,34-43H2,1-4H3,(H,82,93)(H,83,94)(H,84,98)(H,85,99)(H,109,110)/p-1/b33-31+/t46-,47+,48?,49+,50?,51?,52?,53?,54?,57+,58?,59?,60+,61-,62-,63+,64+,65+,66?,67?,68?,69-,70+,71-,72+,73?,74+,75-,76-,77+,78-,79-,81-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(=O)CO)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601BZ02 JGFWSLXNEXRJLX-OEJCOWRQSA-M MNXM25665 5,3',4'-Trihydroxy-6,7,5'-trimethoxyflavone C18H16O8 0 360.3148 InChI=1S/C18H16O8/c1-23-13-5-8(4-10(20)16(13)21)11-6-9(19)15-12(26-11)7-14(24-2)18(25-3)17(15)22/h4-7,20-22H,1-3H3 COc1cc(cc(O)c1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1 lipidmaps:LMPK12111269 JBUFPFWXCGXXLP-UHFFFAOYSA-N MNXM25666 Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C78H141NO33 0 1620.941 InChI=1S/C78H141NO33/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-54(87)79-46(47(86)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)45-101-73-63(96)60(93)68(52(43-84)106-73)108-75-64(97)61(94)69(53(44-85)107-75)109-76-65(98)71(57(90)49(40-81)103-76)111-78-67(100)72(58(91)51(42-83)105-78)112-77-66(99)70(56(89)50(41-82)104-77)110-74-62(95)59(92)55(88)48(39-80)102-74/h17-18,35,37,46-53,55-78,80-86,88-100H,3-16,19-34,36,38-45H2,1-2H3,(H,79,87)/b18-17-,37-35+/t46-,47+,48?,49?,50?,51?,52?,53?,55-,56-,57-,58-,59-,60+,61+,62?,63?,64?,65?,66?,67?,68+,69-,70-,71-,72-,73+,74+,75-,76-,77+,78+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AN07 VCTDXWZAPZZDTO-YFAFIJRTSA-N MNXM25667 NeuAcalpha2-3Galbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C77H136N3O36 -1 1679.9028 InChI=1S/C77H137N3O36/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(89)43(80-52(92)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)40-105-72-61(99)60(98)66(51(39-86)110-72)112-74-62(100)68(56(94)47(35-82)107-74)113-71-54(79-42(4)88)59(97)65(50(38-85)109-71)111-73-63(101)69(57(95)48(36-83)106-73)114-75-64(102)70(58(96)49(37-84)108-75)116-77(76(103)104)33-45(90)53(78-41(3)87)67(115-77)55(93)46(91)34-81/h29,31,43-51,53-75,81-86,89-91,93-102H,5-28,30,32-40H2,1-4H3,(H,78,87)(H,79,88)(H,80,92)(H,103,104)/p-1/b31-29+/t43-,44+,45?,46+,47?,48?,49?,50?,51?,53+,54?,55+,56-,57-,58-,59+,60+,61?,62?,63?,64?,65+,66+,67?,68-,69-,70-,71-,72+,73-,74-,75-,77-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EU01 XBMFEQGLLKOGGQ-GZZHDWMBSA-M MNXM25668 Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C92H165NO43 0 1973.2754 InChI=1S/C92H165NO43/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(103)93-50(51(102)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)49-121-85-71(114)68(111)78(58(47-100)128-85)130-87-72(115)69(112)79(59(48-101)129-87)131-88-73(116)81(63(106)53(42-95)123-88)133-90-75(118)83(65(108)55(44-97)125-90)135-92-77(120)84(66(109)57(46-99)127-92)136-91-76(119)82(64(107)56(45-98)126-91)134-89-74(117)80(62(105)54(43-96)124-89)132-86-70(113)67(110)61(104)52(41-94)122-86/h17-18,37,39,50-59,61-92,94-102,104-120H,3-16,19-36,38,40-49H2,1-2H3,(H,93,103)/b18-17-,39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,58?,59?,61-,62-,63-,64-,65-,66-,67-,68+,69+,70?,71?,72?,73?,74?,75?,76?,77?,78+,79-,80-,81-,82-,83-,84-,85+,86+,87-,88-,89+,90+,91+,92+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@H]8OC(CO)[C@H](O)[C@H](O)C8O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AY08 PYNPXUFQARZBST-SLHOGCGISA-N MNXM25669 3S,7S-dimethyl-2S-tridecanol C15H32O 0 228.414 InChI=1S/C15H32O/c1-5-6-7-8-10-13(2)11-9-12-14(3)15(4)16/h13-16H,5-12H2,1-4H3/t13-,14-,15-/m0/s1 CCCCCC[C@H](C)CCC[C@H](C)[C@H](C)O lipidmaps:LMFA05000036 GSOHTXXXDWFCAJ-KKUMJFAQSA-N MNXM25670 Delphinidin 3-glucoside-5-(6-acetylglucoside) C29H32O18 0 668.5536 InChI=1S/C29H32O18/c1-9(31)42-8-19-22(37)24(39)26(41)28(47-19)44-16-5-11(32)4-15-12(16)6-17(27(43-15)10-2-13(33)20(35)14(34)3-10)45-29-25(40)23(38)21(36)18(7-30)46-29/h2-6,18-19,21-26,28-30,36-41H,7-8H2,1H3,(H3-,32,33,34,35)/t18?,19?,21-,22-,23+,24+,25?,26?,28-,29-/m1/s1 CC(=O)OCC1O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc23)-c2cc(O)c(O)c(O)c2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010343 RKQATBHJDHXYOM-FKYVCPNVSA-N MNXM25671 Galalpha1-3(NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C85H149N4O41 -1 1883.0953 InChI=1S/C85H150N4O41/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(99)46(89-56(102)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-117-80-69(112)67(110)73(53(39-94)122-80)126-82-70(113)76(128-81-68(111)66(109)62(105)51(37-92)120-81)63(106)55(124-82)42-118-78-59(88-45(5)98)65(108)72(52(38-93)121-78)125-83-71(114)77(74(54(40-95)123-83)127-79-58(87-44(4)97)64(107)61(104)50(36-91)119-79)130-85(84(115)116)34-48(100)57(86-43(3)96)75(129-85)60(103)49(101)35-90/h30,32,46-55,57-83,90-95,99-101,103-114H,6-29,31,33-42H2,1-5H3,(H,86,96)(H,87,97)(H,88,98)(H,89,102)(H,115,116)/p-1/b32-30+/t46-,47+,48?,49+,50?,51?,52?,53?,54?,55?,57+,58?,59?,60+,61-,62-,63-,64+,65+,66-,67+,68?,69?,70?,71?,72+,73+,74-,75?,76-,77+,78+,79-,80+,81+,82-,83-,85-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GR01 ZVXHQNSYFASESF-KMBSSRTFSA-M MNXM25672 Fucalpha2-3GlcNAcbeta1-6GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C82H147N3O32 0 1687.0455 InChI=1S/C82H147N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(93)85-51(52(92)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)46-106-80-69(102)67(100)72(55(44-88)111-80)115-81-70(103)68(101)73(56(45-89)112-81)116-82-71(104)75(64(97)54(43-87)110-82)117-79-59(83-49(4)90)65(98)62(95)57(113-79)47-107-78-60(84-50(5)91)74(63(96)53(42-86)109-78)114-76-66(99)61(94)48(3)108-77(76)105/h20-21,38,40,48,51-57,59-82,86-89,92,94-105H,6-19,22-37,39,41-47H2,1-5H3,(H,83,90)(H,84,91)(H,85,93)/b21-20-,40-38+/t48?,51-,52+,53?,54?,55?,56?,57?,59?,60?,61+,62-,63+,64-,65+,66?,67+,68+,69?,70?,71?,72+,73-,74+,75-,76-,77+,78+,79-,80+,81-,82-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@@H]6[C@H](O)OC(C)[C@@H](O)C6O)C5NC(C)=O)[C@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502BH07 MMDSVPTXFADSRS-DRAIXHDYSA-N MNXM25673 2'-[1,2-diacyl-sn-glycero-3-phospho]-3'-alpha-galactosyl-N-glyceroyl-heptadecylamine C31H55NO15PR2 -1 [H][C@@](COC(*)=O)(COP([O-])(=O)O[C@]([H])(CO[C@H]1O[C@H](CO)[C@H](O)C(O)C1O)C(=O)NCCCCCCCCCCCCCCCCC)OC(*)=O lipidmaps:LMGP1401AB00 MNXM25674 7-Hydroxy-5,4'-dimethoxyflavone 8-C-rhamnoside C23H23O9 -1 443.4239 InChI=1S/C23H24O9/c1-10-19(26)20(27)21(28)23(31-10)18-14(25)9-16(30-3)17-13(24)8-15(32-22(17)18)11-4-6-12(29-2)7-5-11/h4-10,19-21,23,25-28H,1-3H3/p-1/t10-,19-,20?,21?,23-/m0/s1 COc1ccc(cc1)-c1cc(=O)c2c(OC)cc([O-])c([C@@H]3O[C@@H](C)[C@H](O)C(O)C3O)c2o1 lipidmaps:LMPK12110957 PQCAXFPJKNFIDX-LIOMOMPHSA-M MNXM25675 18-bromo-9E,17E-Octadecadiene-7,15-diynoic acid C18H22BrO2 -1 350.271 InChI=1S/C18H23BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,15,17H,3,5,7-10,12,14,16H2,(H,20,21)/p-1/b2-1+,17-15+ [O-]C(=O)CCCCCC#C\C=C\CCCCC#C\C=C\Br lipidmaps:LMFA01030675 PKRHWWLSHFMWNA-UUUWWEMDSA-M MNXM25678 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(KDNalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0) C88H155N3O39 -2 1879.1701 InChI=1S/C88H157N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-62(105)91-52(53(100)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)49-119-82-71(112)70(111)74(60(47-96)122-82)124-84-73(114)80(130-88(86(117)118)42-55(102)65(106)78(128-88)67(108)57(104)44-93)75(61(48-97)123-84)125-81-64(90-51(4)99)76(68(109)58(45-94)120-81)126-83-72(113)79(69(110)59(46-95)121-83)129-87(85(115)116)41-54(101)63(89-50(3)98)77(127-87)66(107)56(103)43-92/h37,39,52-61,63-84,92-97,100-104,106-114H,5-36,38,40-49H2,1-4H3,(H,89,98)(H,90,99)(H,91,105)(H,115,116)(H,117,118)/p-2/b39-37+/t52-,53+,54?,55?,56+,57+,58?,59?,60?,61?,63+,64?,65+,66+,67+,68-,69-,70+,71?,72?,73?,74+,75-,76+,77?,78?,79-,80+,81-,82+,83-,84-,87-,88-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601CC05 DZUYZUWMNPSBQL-WSRDQXAPSA-L MNXM25679 Fucalpha1-2Galbeta1-3GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0504AX00 MNXM25680 9-dodecynoic acid C12H19O2 -1 195.2786 InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2,5-11H2,1H3,(H,13,14)/p-1 CCC#CCCCCCCCC([O-])=O lipidmaps:LMFA01030472 HYOZJFRCDNPNCU-UHFFFAOYSA-M MNXM25681 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0503AH00 MNXM25682 4Z,7-octadienoic acid C8H11O2 -1 139.1723 InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2,4-5H,1,3,6-7H2,(H,9,10)/p-1/b5-4- [O-]C(=O)CC\C=C/CC=C lipidmaps:LMFA01030441 DANMCTRTXMRTRY-PLNGDYQASA-M MNXM25683 Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C94H166N4O47 0 2104.3224 InChI=1S/C94H166N4O47/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(110)48(98-58(111)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-128-89-74(124)72(122)81(57(42-106)137-89)140-93-77(127)84(66(116)53(38-102)132-93)144-87-60(96-46(5)108)68(118)79(55(40-104)135-87)138-91-75(125)82(64(114)51(36-100)130-91)142-86-59(95-45(4)107)67(117)78(54(39-103)134-86)139-92-76(126)83(65(115)52(37-101)131-92)143-88-61(97-47(6)109)69(119)80(56(41-105)136-88)141-94-85(71(121)63(113)50(35-99)133-94)145-90-73(123)70(120)62(112)44(3)129-90/h31,33,44,48-57,59-94,99-106,110,112-127H,7-30,32,34-43H2,1-6H3,(H,95,107)(H,96,108)(H,97,109)(H,98,111)/b33-31+/t44?,48-,49+,50?,51?,52?,53?,54?,55?,56?,57?,59?,60?,61?,62+,63-,64-,65-,66-,67+,68+,69+,70?,71-,72+,73-,74?,75?,76?,77?,78+,79+,80+,81+,82-,83-,84-,85?,86-,87-,88-,89+,90+,91-,92-,93-,94-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CS01 NOLKAMSGLOSKCF-JZTKWWDKSA-N MNXM25685 3beta,12alpha-Dihydroxy-5beta-cholestan-26-oic acid C27H45O4 -1 433.6443 InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)21-10-11-22-20-9-8-18-14-19(28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/p-1/t16-,17?,18-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030055 VSWJQUMFNWOZBT-GKPGXYKYSA-M MNXM25686 5,4'-Dihydroxy-3,6,3'-trimethoxy-7-prenyloxyflavone C23H24O8 0 428.4319 InChI=1S/C23H24O8/c1-12(2)8-9-30-17-11-16-18(19(25)22(17)28-4)20(26)23(29-5)21(31-16)13-6-7-14(24)15(10-13)27-3/h6-8,10-11,24-25H,9H2,1-5H3 COc1cc(ccc1O)-c1oc2cc(OCC=C(C)C)c(OC)c(O)c2c(=O)c1OC lipidmaps:LMPK12112976 RMKFNZBBMZBZHR-UHFFFAOYSA-N MNXM25687 Pelargonidin 3-[6-((Z)-p-coumaroyl)glucoside]-5-glucoside C36H36O17 0 740.6608 InChI=1S/C36H36O17/c37-14-25-28(42)30(44)32(46)35(52-25)50-23-12-20(40)11-22-21(23)13-24(34(49-22)17-4-8-19(39)9-5-17)51-36-33(47)31(45)29(43)26(53-36)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h1-13,25-26,28-33,35-37,42-47H,14-15H2,(H2-,38,39,40,41)/t25?,26?,28-,29-,30+,31+,32?,33?,35-,36-/m1/s1 OCC1O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4OC(COC(=O)\C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)C4O)cc23)-c2ccc(O)cc2)C(O)[C@@H](O)[C@@H]1O lipidmaps:LMPK12010087 HFGYRTHYZMEEPZ-KHAXSZHRSA-N MNXM25688 3beta-hydroxy-estra-5,7,9-trien-17-one C18H22O2 0 270.3661 InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,4,8,12-13,16,19H,3,5-7,9-10H2,1H3/t12-,13?,16+,18+/m1/s1 [H][C@@]12CCC(=O)[C@@]1(C)CC=C1C3CC[C@@H](O)CC3=CC=C21 lipidmaps:LMST02010020 AWJIXDIRVXQTNQ-DLLHQPQUSA-N MNXM25690 campest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25R,26-nonol C28H48O9 0 528.6753 InChI=1S/C28H48O9/c1-15(6-7-16(2)25(5,34)14-29)17-12-20(31)28(37)23(17,3)11-9-19-24(4)10-8-18(30)22(33)27(24,36)21(32)13-26(19,28)35/h6-7,15-22,29-37H,8-14H2,1-5H3/b7-6+/t15-,16-,17-,18+,19-,20+,21+,22+,23-,24-,25+,26+,27-,28+/m1/s1 [H][C@@](C)(\C=C\[C@@H](C)[C@@](C)(O)CO)[C@@]1([H])C[C@H](O)[C@]2(O)[C@]1(C)CC[C@@]1([H])[C@@]2(O)C[C@H](O)[C@@]2(O)[C@@H](O)[C@@H](O)CC[C@]12C lipidmaps:LMST01031080 YBHRKPRZIIWOHY-LNCPMJPISA-N MNXM25691 2E,6E,8E,10E-dodecatetraenoic acid C12H15O2 -1 191.2468 InChI=1S/C12H16O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-7,10-11H,8-9H2,1H3,(H,13,14)/p-1/b3-2+,5-4+,7-6+,11-10+ C\C=C\C=C\C=C\CC\C=C\C([O-])=O lipidmaps:LMFA01030241 ASTBWPMXGJCVAM-IFZPDKMOSA-M MNXM25692 3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholestan-26-oic acid C27H43O5 -1 447.6279 InChI=1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-21,23-24,28,30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16?,17+,18-,19-,20+,21+,23+,24+,26+,27-/m1/s1 [H][C@@](C)(CCCC(C)C([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C lipidmaps:LMST04030052 XVDAYPGPTSMERQ-FSQWPIBHSA-M MNXM25693 Galalpha1-3(NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/16:0) C77H136N3O36 -1 1679.9028 InChI=1S/C77H137N3O36/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(88)43(80-52(91)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-105-72-63(100)61(98)67(50(38-85)110-72)113-74-64(101)69(114-73-62(99)60(97)56(93)47(35-82)107-73)58(95)51(111-74)40-106-71-54(79-42(4)87)59(96)66(49(37-84)109-71)112-75-65(102)70(57(94)48(36-83)108-75)116-77(76(103)104)33-45(89)53(78-41(3)86)68(115-77)55(92)46(90)34-81/h29,31,43-51,53-75,81-85,88-90,92-102H,5-28,30,32-40H2,1-4H3,(H,78,86)(H,79,87)(H,80,91)(H,103,104)/p-1/b31-29+/t43-,44+,45?,46+,47?,48?,49?,50?,51?,53+,54?,55+,56-,57-,58-,59+,60-,61+,62?,63?,64?,65?,66+,67+,68?,69-,70-,71+,72+,73+,74-,75-,77-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601GS01 DKCBPSRLQYCJHB-NIBAPNFSSA-M MNXM25694 methyl 9,12-dihydroxy-13-oxo-10-octadecenoate C19H34O5 0 342.4703 InChI=1S/C19H34O5/c1-3-4-8-12-17(21)18(22)15-14-16(20)11-9-6-5-7-10-13-19(23)24-2/h14-16,18,20,22H,3-13H2,1-2H3/b15-14+ CCCCCC(=O)C(O)\C=C\C(O)CCCCCCCC(=O)OC lipidmaps:LMFA01050149 ANQDBAGCBZAGCW-CCEZHUSRSA-N MNXM25695 10Z-Pentadecenal C15H28O 0 224.3822 InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h5-6,15H,2-4,7-14H2,1H3/b6-5- [H]C(=O)CCCCCCCC\C=C/CCCC lipidmaps:LMFA06000192 CQHGVQUJJPIQQW-WAYWQWQTSA-N MNXM25696 Galbeta1-3(NeuAcalpha2-6)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C79H140N3O31 -1 1627.9589 InChI=1S/C79H141N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(92)82-50(51(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-104-75-68(100)66(98)70(56(45-86)108-75)110-77-69(101)73(63(95)55(44-85)107-77)112-74-60(81-49(4)88)71(111-76-67(99)65(97)62(94)54(43-84)106-76)64(96)57(109-74)47-105-79(78(102)103)41-52(90)59(80-48(3)87)72(113-79)61(93)53(91)42-83/h19-20,37,39,50-57,59-77,83-86,89-91,93-101H,5-18,21-36,38,40-47H2,1-4H3,(H,80,87)(H,81,88)(H,82,92)(H,102,103)/p-1/b20-19-,39-37+/t50-,51+,52?,53+,54?,55?,56?,57?,59+,60?,61+,62-,63-,64+,65-,66+,67?,68?,69?,70+,71+,72?,73-,74-,75+,76-,77-,79+/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO[C@@]4(CC(O)[C@@H](NC(C)=O)C(O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DZ07 KFGLJVPTSZGPNA-JFZMLMAESA-M MNXM25697 GalNAcbeta1-4(KDNalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/20:0) C67H121N2O26 -1 1370.676 InChI=1S/C67H122N2O26/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-50(78)69-43(44(75)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)41-88-64-57(84)56(83)59(48(39-72)90-64)92-65-58(85)62(95-67(66(86)87)36-45(76)52(79)61(94-67)53(80)46(77)37-70)60(49(40-73)91-65)93-63-51(68-42(3)74)55(82)54(81)47(38-71)89-63/h32,34,43-49,51-65,70-73,75-77,79-85H,4-31,33,35-41H2,1-3H3,(H,68,74)(H,69,78)(H,86,87)/p-1/b34-32+/t43-,44+,45?,46+,47?,48?,49?,51?,52+,53+,54-,55+,56+,57?,58?,59+,60-,61?,62+,63-,64+,65-,67-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)[C@H](O[C@@]3(CC(O)[C@@H](O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DG03 WULCXSYJHYSNSD-AVPWJNRVSA-M MNXM25699 2E,4Z-Octadienal C8H12O 0 124.1803 InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4-,7-6+ [H]C(=O)\C=C\C=C/CCC lipidmaps:LMFA06000132 DVVATNQISMINCX-SCFJQAPRSA-N MNXM25700 4alpha-methyl-cholest-5-en-3beta-ol C28H48O 0 400.6801 InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h11,18-22,24-26,29H,7-10,12-17H2,1-6H3/t19?,20-,21?,22+,24?,25?,26-,27+,28-/m0/s1 CC(C)CCCC(C)[C@H]1CCC2C3CC=C4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C lipidmaps:LMST01010138 PZELUKPNJYWGOY-KLVBYTFZSA-N MNXM25701 HSO3-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer lipidmaps:LMSP0602AF00 MNXM25702 1-acetyl-4-isopropenyl-cyclopentene C10H14O 0 150.2176 InChI=1S/C10H14O/c1-7(2)9-4-5-10(6-9)8(3)11/h5,9H,1,4,6H2,2-3H3 CC(=C)C1CC=C(C1)C(C)=O lipidmaps:LMPR0102080001 BTXSVMBTNJSALB-UHFFFAOYSA-N MNXM25703 GlcNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C70H128N2O23 0 1365.7649 InChI=1S/C70H128N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-61(85)59(83)64(52(44-75)91-68)93-69-62(86)60(84)65(53(45-76)92-69)94-70-63(87)66(57(81)51(43-74)90-70)95-67-55(71-47(3)77)58(82)56(80)50(42-73)89-67/h18-19,38,40,48-53,55-70,73-76,78,80-87H,4-17,20-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b19-18-,40-38+/t48-,49+,50?,51?,52?,53?,55?,56+,57-,58+,59+,60+,61?,62?,63?,64+,65-,66-,67-,68+,69-,70-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0502AS08 LQOPAWJVWQZIIM-QQEAKBMMSA-N MNXM25704 NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) C79H140N3O35 -1 1691.9565 InChI=1S/C79H141N3O35/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(93)82-46(47(90)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-106-74-64(101)62(99)67(52(40-86)111-74)112-76-65(102)71(59(96)50(38-84)108-76)115-73-56(81-45(5)89)70(114-75-63(100)61(98)57(94)43(3)107-75)68(53(41-87)110-73)113-77-66(103)72(60(97)51(39-85)109-77)117-79(78(104)105)36-48(91)55(80-44(4)88)69(116-79)58(95)49(92)37-83/h32,34,43,46-53,55-77,83-87,90-92,94-103H,6-31,33,35-42H2,1-5H3,(H,80,88)(H,81,89)(H,82,93)(H,104,105)/p-1/b34-32+/t43?,46-,47+,48?,49+,50?,51?,52?,53?,55+,56?,57+,58+,59-,60-,61?,62+,63-,64?,65?,66?,67+,68+,69?,70+,71-,72-,73-,74+,75+,76-,77-,79-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EE02 IFFASODGSGGXTQ-YHFBGQAJSA-M MNXM25705 Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) C106H186N4O55 0 2396.6048 InChI=1S/C106H186N4O55/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-53(122)52(110-62(123)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)45-144-99-82(140)77(135)86(58(41-115)155-99)156-104-83(141)93(70(128)55(38-112)149-104)163-97-64(108-50(7)120)91(161-101-79(137)74(132)67(125)47(4)146-101)88(60(43-117)153-97)158-106-85(143)95(72(130)57(40-114)151-106)165-98-65(109-51(8)121)92(162-102-80(138)75(133)68(126)48(5)147-102)89(61(44-118)154-98)159-105-84(142)94(71(129)56(39-113)150-105)164-96-63(107-49(6)119)90(160-100-78(136)73(131)66(124)46(3)145-100)87(59(42-116)152-96)157-103-81(139)76(134)69(127)54(37-111)148-103/h33,35,46-48,52-61,63-106,111-118,122,124-143H,9-32,34,36-45H2,1-8H3,(H,107,119)(H,108,120)(H,109,121)(H,110,123)/b35-33+/t46?,47?,48?,52-,53+,54?,55?,56?,57?,58?,59?,60?,61?,63?,64?,65?,66+,67+,68+,69-,70-,71-,72-,73?,74?,75?,76-,77+,78-,79-,80-,81?,82?,83?,84?,85?,86+,87+,88+,89+,90+,91+,92+,93-,94-,95-,96-,97-,98-,99+,100+,101+,102+,103-,104-,105-,106-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(CO)[C@H](O)[C@H](O)C8O)[C@H](O[C@H]8OC(C)[C@@H](O)C(O)[C@@H]8O)C7NC(C)=O)C6O)[C@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505BB01 ZUJRPROKPBDHKK-FVXHORQJSA-N MNXM25706 7,2'-Dihydroxy-4',5'-methylenedioxy-3-phenylcoumarin C16H10O6 0 298.247 InChI=1S/C16H10O6/c17-9-2-1-8-3-11(16(19)22-13(8)4-9)10-5-14-15(6-12(10)18)21-7-20-14/h1-6,17-18H,7H2 Oc1ccc2cc(-c3cc4OCOc4cc3O)c(=O)oc2c1 lipidmaps:LMPK12160015 XAIBLYCUSHEJPN-UHFFFAOYSA-N MNXM25707 Galalpha1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C78H142N2O32 0 1619.9563 InChI=1S/C78H142N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(88)80-47(48(87)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-101-74-65(98)62(95)68(52(42-84)107-74)108-77-66(99)71(58(91)50(40-82)104-77)111-73-55(79-46(4)86)70(110-75-63(96)60(93)56(89)45(3)102-75)69(53(43-85)106-73)109-78-67(100)72(59(92)51(41-83)105-78)112-76-64(97)61(94)57(90)49(39-81)103-76/h35,37,45,47-53,55-78,81-85,87,89-100H,5-34,36,38-44H2,1-4H3,(H,79,86)(H,80,88)/b37-35+/t45?,47-,48+,49?,50?,51?,52?,53?,55?,56+,57-,58-,59-,60?,61-,62+,63-,64?,65?,66?,67?,68+,69+,70+,71-,72-,73-,74+,75+,76+,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505CV04 PKYFLFIHSOYGLQ-BRHHNWPSSA-N MNXM25708 NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C107H187N4O49 -1 2313.6276 InChI=1S/C107H188N4O49/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(125)111-60(61(122)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-143-100-85(137)82(134)89(67(51-116)151-100)152-103-86(138)95(77(129)64(48-113)146-103)157-98-72(109-58(6)120)93(155-102-84(136)81(133)75(127)56(4)145-102)91(69(53-118)150-98)154-104-87(139)96(78(130)65(49-114)147-104)158-99-73(110-59(7)121)94(90(68(52-117)149-99)153-101-83(135)80(132)74(126)55(3)144-101)156-105-88(140)97(79(131)66(50-115)148-105)160-107(106(141)142)46-62(123)71(108-57(5)119)92(159-107)76(128)63(124)47-112/h22-23,42,44,55-56,60-69,71-105,112-118,122-124,126-140H,8-21,24-41,43,45-54H2,1-7H3,(H,108,119)(H,109,120)(H,110,121)(H,111,125)(H,141,142)/p-1/b23-22-,44-42+/t55?,56?,60-,61+,62?,63+,64?,65?,66?,67?,68?,69?,71+,72?,73?,74+,75+,76+,77-,78-,79-,80?,81?,82+,83-,84-,85?,86?,87?,88?,89+,90+,91+,92?,93+,94+,95-,96-,97-,98-,99-,100+,101+,102+,103-,104-,105-,107-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@@]7(CC(O)[C@@H](NC(C)=O)C(O7)[C@H](O)[C@H](O)CO)C([O-])=O)C6O)C5NC(C)=O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601EN08 HNMHNZIXJQQROO-FJFVYANCSA-M MNXM25709 pelargonidin 3,7-di-O-beta-D-glucoside C27H30O15 0 594.5181 InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)38-12-5-14(31)13-7-16(40-27-24(37)22(35)20(33)18(9-29)42-27)25(39-15(13)6-12)10-1-3-11(30)4-2-10/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 OC[C@H]1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3c2)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O metacyc:CPD-15289 WPXSQNMAMZEQBN-ZOTFFYTFSA-N MNXM25710 9E,12Z-octadecadienoic acid C18H31O2 -1 279.4381 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9+ CCCCC\C=C/C\C=C\CCCCCCCC([O-])=O lipidmaps:LMFA01030122 OYHQOLUKZRVURQ-IXWMQOLASA-M MNXM25711 13-methylpentadecanoic acid C16H31O2 -1 255.4167 InChI=1S/C16H32O2/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)/p-1 CCC(C)CCCCCCCCCCCC([O-])=O chebi:131414 WWASUAHHCLARMF-UHFFFAOYSA-M MNXM25712 3',5'-Dihydroxy-3,5,6,7,8,4'-hexamethoxyflavone C21H22O10 0 434.3934 InChI=1S/C21H22O10/c1-25-15-10(22)7-9(8-11(15)23)14-18(27-3)13(24)12-16(26-2)19(28-4)21(30-6)20(29-5)17(12)31-14/h7-8,22-23H,1-6H3 COc1c(O)cc(cc1O)-c1oc2c(OC)c(OC)c(OC)c(OC)c2c(=O)c1OC lipidmaps:LMPK12113365 SKTGQBSVCAOCCR-UHFFFAOYSA-N MNXM25713 NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C90H158N4O39 -2 1920.222 InChI=1S/C90H160N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(108)94-54(55(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-122-84-74(115)73(114)77(63(49-100)126-84)127-85-75(116)81(70(111)60(46-97)124-85)129-83-67(93-53(5)103)78(69(110)59(45-96)123-83)128-86-76(117)82(71(112)61(47-98)125-86)133-90(88(120)121)43-57(106)66(92-52(4)102)80(132-90)72(113)62(48-99)130-89(87(118)119)42-56(105)65(91-51(3)101)79(131-89)68(109)58(107)44-95/h38,40,54-63,65-86,95-100,104-107,109-117H,6-37,39,41-50H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,108)(H,118,119)(H,120,121)/p-2/b40-38+/t54-,55+,56?,57?,58+,59?,60?,61?,62+,63?,65+,66+,67?,68+,69+,70-,71-,72+,73+,74?,75?,76?,77+,78+,79?,80?,81-,82-,83-,84+,85-,86-,89+,90-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@@H](CO)O[C@@]5(CC(O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601DT05 IBLNJGVOISKZRW-QOHMYTTASA-L MNXM25714 Catechin-4-ol 3-O-alpha-L-rhamnopyranoside C21H24O11 0 452.4087 InChI=1S/C21H24O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15-29H,1H3/t7?,15-,16?,17?,18-,19+,20-,21-/m0/s1 CC1O[C@@H](O[C@H]2C(O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@@H](O)C(O)[C@H]1O lipidmaps:LMPK12020201 LMLPGLGFMZTXHQ-XMYGLSBESA-N MNXM25715 NeuAcalpha2-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) C81H144N3O36 -1 1736.0091 InChI=1S/C81H145N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-56(96)84-47(48(93)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)44-109-76-65(103)63(101)69(54(42-89)113-76)115-77-66(104)64(102)70(55(43-90)114-77)116-78-67(105)73(61(99)52(40-87)111-78)118-75-58(83-46(4)92)71(60(98)51(39-86)110-75)117-79-68(106)74(62(100)53(41-88)112-79)120-81(80(107)108)37-49(94)57(82-45(3)91)72(119-81)59(97)50(95)38-85/h33,35,47-55,57-79,85-90,93-95,97-106H,5-32,34,36-44H2,1-4H3,(H,82,91)(H,83,92)(H,84,96)(H,107,108)/p-1/b35-33+/t47-,48+,49?,50+,51?,52?,53?,54?,55?,57+,58?,59+,60-,61-,62-,63+,64+,65?,66?,67?,68?,69+,70-,71+,72?,73-,74-,75-,76+,77-,78-,79-,81-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O[C@@]6(CC(O)[C@@H](NC(C)=O)C(O6)[C@H](O)[C@H](O)CO)C([O-])=O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0601AB03 QVUZXIUQAMFOAX-PWHUMORKSA-M MNXM25716 Galalpha1-4Galbeta-Cer(d18:1/22:0) C52H99NO13 0 946.3414 InChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56,58-62H,3-32,34,36-39H2,1-2H3,(H,53,57)/b35-33+/t40-,41+,42?,43?,45-,46-,47+,48?,49?,50-,51+,52-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0509AA04 QYWVASPEUXEHSY-YQBZPLORSA-N MNXM25717 3Z,9Z-hexadecadienoic acid C16H27O2 -1 251.3849 InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8,13-14H,2-6,9-12,15H2,1H3,(H,17,18)/p-1/b8-7-,14-13- CCCCCC\C=C/CCCC\C=C/CC([O-])=O lipidmaps:LMFA01030271 AKJLYECXIBBTQR-WRKWTSPFSA-M MNXM25718 9-Hydroxy-3,5,7,11,13,15,17-octaoxo-nonadecanoyl-[acp] C19H23O9SR 0 CCC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] chebi:31151 MNXM25719 GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C112H197N5O52 0 2445.7649 InChI=1S/C112H197N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-72(131)117-61(62(130)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-150-107-91(146)89(144)98(70(53-125)160-107)164-110-93(148)100(81(136)66(49-121)155-110)167-105-75(115-59(6)128)86(141)96(69(52-124)158-105)163-111-94(149)101(168-106-76(116-60(7)129)85(140)95(68(51-123)159-106)162-109-92(147)99(80(135)65(48-120)154-109)166-104-73(113-57(4)126)83(138)78(133)63(46-118)153-104)82(137)71(161-111)55-151-103-74(114-58(5)127)84(139)97(67(50-122)157-103)165-112-102(88(143)79(134)64(47-119)156-112)169-108-90(145)87(142)77(132)56(3)152-108/h22-23,42,44,56,61-71,73-112,118-125,130,132-149H,8-21,24-41,43,45-55H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b23-22-,44-42+/t56?,61-,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,73?,74?,75?,76?,77+,78-,79-,80-,81-,82-,83+,84+,85+,86+,87?,88-,89+,90-,91?,92?,93?,94?,95+,96+,97+,98+,99-,100-,101-,102?,103+,104+,105-,106-,107+,108+,109-,110-,111-,112-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7NC(C)=O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0505EF08 KAXGGPOFOIAFNX-AWHXMIRYSA-N MNXM25720 GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) C78H141N3O32 0 1632.955 InChI=1S/C78H141N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-54(90)81-47(48(89)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-102-75-66(100)64(98)68(53(42-86)108-75)109-77-67(101)70(60(94)51(40-84)106-77)111-74-56(80-46(5)88)69(59(93)50(39-83)105-74)110-78-72(113-76-65(99)63(97)57(91)44(3)103-76)71(61(95)52(41-85)107-78)112-73-55(79-45(4)87)62(96)58(92)49(38-82)104-73/h34,36,44,47-53,55-78,82-86,89,91-101H,6-33,35,37-43H2,1-5H3,(H,79,87)(H,80,88)(H,81,90)/b36-34+/t44?,47-,48+,49?,50?,51?,52?,53?,55?,56?,57+,58-,59+,60-,61-,62+,63?,64+,65-,66?,67?,68+,69+,70-,71-,72?,73+,74-,75+,76+,77-,78-/m0/s1 [H][C@@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)[C@H](O)C1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC lipidmaps:LMSP0504AF03 XYWBDAASRXULQL-RPZBMNIESA-N MNXM25721 7E-decen-1-ol C10H20O 0 156.2652 InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,11H,2,5-10H2,1H3/b4-3+ CC\C=C\CCCCCCO lipidmaps:LMFA05000043 JPYLHKPRBLLDDJ-ONEGZZNKSA-N MNXM25722 8,9-Dihydroxy-1-methylcoumestan C16H10O5 0 282.2476 InChI=1S/C16H10O5/c1-7-3-2-4-11-13(7)15-14(16(19)21-11)8-5-9(17)10(18)6-12(8)20-15/h2-6,17-18H,1H3 Cc1cccc2oc(=O)c3c4cc(O)c(O)cc4oc3c12 lipidmaps:LMPK12090038 BAEPLXZETIZHEU-UHFFFAOYSA-N MNXM25723 NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) C93H165N4O41 -1 1995.3079 InChI=1S/C93H166N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(111)97-54(55(108)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-125-88-75(119)74(118)81(63(49-104)131-88)134-90-77(121)84(70(114)59(45-100)127-90)136-86-66(95-52(4)106)72(116)79(61(47-102)129-86)132-89-76(120)83(69(113)58(44-99)126-89)135-87-67(96-53(5)107)73(117)80(62(48-103)130-87)133-91-78(122