MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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Capsianoside D

	Properties	Image
MNX_ID	MNXM120158
reference	hmdb:HMDB0030738
formula	C₈₂H₁₃₄O₃₈
global charge	0
mol weight	1727.936
InChIKey	BHQXDVVPOFDEHV-RPQRBYGFSA-N
InChI	InChI=1S/C82H134O38/c1-13-81(11,119-79-71(62(98)56(92)49(34-85)112-79)117-76-64(100)59(95)54(90)47(32-83)110-76)28-18-26-39(4)21-15-20-38(3)23-17-25-42(7)36-106-74-68(104)70(53(89)45(10)108-74)116-78-66(102)61(97)58(94)51(114-78)37-107-75-67(103)69(52(88)44(9)109-75)115-73(105)43(8)31-46(87)30-41(6)24-16-22-40(5)27-19-29-82(12,14-2)120-80-72(63(99)57(93)50(35-86)113-80)118-77-65(101)60(96)55(91)48(33-84)111-77/h13-14,20,24-27,31,44-72,74-80,83-104H,1-2,15-19,21-23,28-30,32-37H2,3-12H3/b38-20+,39-26+,40-27+,41-24+,42-25-,43-31+
SMILES	C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)COC1OC(C)C(O)C(OC2OC(COC3OC(C)C(O)C(OC(=O)/C(C)=C/C(O)C/C(C)=C/CC/C(C)=C/CCC(C)(C=C)OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)C1O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

MNX internals

InChI (mnx)	InChI=1/C82H134O38/c1-13-81(11,119-79-71(62(98)56(92)49(34-85)112-79)117-76-64(100)59(95)54(90)47(32-83)110-76)28-18-26-39(4)21-15-20-38(3)23-17-25-42(7)36-106-74-68(104)70(53(89)45(10)108-74)116-78-66(102)61(97)58(94)51(114-78)37-107-75-67(103)69(52(88)44(9)109-75)115-73(105)43(8)31-46(87)30-41(6)24-16-22-40(5)27-19-29-82(12,14-2)120-80-72(63(99)57(93)50(35-86)113-80)118-77-65(101)60(96)55(91)48(33-84)111-77/h13-14,20,24-27,31,44-72,74-80,83-104H,1-2,15-19,21-23,28-30,32-37H2,3-12H3/b38-20+,39-26+,40-27+,41-24+,42-25-,43-31+/t44?,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?,74?,75?,76?,77?,78?,79?,80?,81?,82?
SMILES (mnx)	[CH2:1]=[CH:13][C:81]([CH3:11])([CH2:28][CH2:18]/[CH:26]=[C:39](\[CH3:4])[CH2:21][CH2:15]/[CH:20]=[C:38](\[CH3:3])[CH2:23][CH2:17]/[CH:25]=[C:42](/[CH3:7])[CH2:36][O:106][CH:74]1[CH:68]([OH:104])[CH:70]([O:116][CH:78]2[CH:66]([OH:102])[CH:61]([OH:97])[CH:58]([OH:94])[CH:51]([CH2:37][O:107][CH:75]3[CH:67]([OH:103])[CH:69]([O:115][C:73](/[C:43]([CH3:8])=[CH:31]/[CH:46]([CH2:30]/[C:41]([CH3:6])=[CH:24]/[CH2:16][CH2:22]/[C:40]([CH3:5])=[CH:27]/[CH2:19][CH2:29][C:82]([CH3:12])([CH:14]=[CH2:2])[O:120][CH:80]4[CH:72]([O:118][CH:77]5[CH:65]([OH:101])[CH:60]([OH:96])[CH:55]([OH:91])[CH:48]([CH2:33][OH:84])[O:111]5)[CH:63]([OH:99])[CH:57]([OH:93])[CH:50]([CH2:35][OH:86])[O:113]4)[OH:87])=[O:105])[CH:52]([OH:88])[CH:44]([CH3:9])[O:109]3)[O:114]2)[CH:53]([OH:89])[CH:45]([CH3:10])[O:108]1)[O:119][CH:79]1[CH:71]([O:117][CH:76]2[CH:64]([OH:100])[CH:59]([OH:95])[CH:54]([OH:90])[CH:47]([CH2:32][OH:83])[O:110]2)[CH:62]([OH:98])[CH:56]([OH:92])[CH:49]([CH2:34][OH:85])[O:112]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
hmdb:HMDB0030738 BHQXDVVPOFDEHV-RPQRBYGFSA-N	Capsianoside D 2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,5-dihydroxy-6-methyloxan-4-yl (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate 2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,5-dihydroxy-6-methyloxan-4-yl (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid Capsianside D N-(3-Methylbut-3-enyl)-7H-purin-6-amine
hmdb:HMDB30738	secondary/obsolete/fantasy identifier