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

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vancomycin aglycone

MNXM146457 is deprecated and here replaced by MNXM728831
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM728831
reference	chebi:77981
formula	C₅₃H₅₁Cl₂N₈O₁₇
global charge	-1
mol weight	1142.936
InChIKey	JHIKFOISFAQTJQ-YZANBJIASA-M
InChI	InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/p-1/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1
SMILES	C[NH2+][C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C4=C(C(O)=CC(O)=C4)C4=CC3=CC=C4O)[C@H](O)C3=CC=C(OC4=CC2=CC(=C4[O-])OC2=C(Cl)C=C(C=C2)[C@H]1O)C(Cl)=C3

MNX internals

InChI (mnx)	InChI=1/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1
SMILES (mnx)	[CH3:1][CH:19]([CH3:2])[CH2:10][C@H:29]([C:47](=[N:62][C@@H:42]1[C@H:44]([OH:68])[C:21]2=[CH:5][CH:8]=[C:33]([C:27]([Cl:54])=[CH:12]2)[O:79][C:35]2=[C:46]([OH:70])[C:36]3=[CH:15][C:23](=[CH:14]2)[C@H:40]([C:50]([OH:74])=[N:60][C@@H:39]2[C:20]4=[CH:11][C:25](=[C:31]([OH:65])[CH:7]=[CH:4]4)[C:38]4=[C:26]([CH:16]=[C:24]([OH:64])[CH:17]=[C:32]4[OH:66])[C@@H:41]([C:53](=[O:77])[OH:78])[N:61]=[C:52]([OH:76])[C@H:43]([C@H:45]([OH:69])[C:22]4=[CH:6][CH:9]=[C:34]([C:28]([Cl:55])=[CH:13]4)[O:80]3)[N:63]=[C:49]2[OH:73])[N:59]=[C:48]([OH:72])[C@H:30]([CH2:18][C:37](=[NH:56])[OH:67])[N:58]=[C:51]1[OH:75])[OH:71])[NH:57][CH3:3]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:77981 chebi:77981 JHIKFOISFAQTJQ-YZANBJIASA-M	vancomycin aglycone (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-{[(2R)-4-methyl-2-(methylazaniumyl)pentanoyl]amino}-48-oxido-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylate vancomycin aglycone(1-)
seed.compound:cpd31296 seedM:cpd31296 kegg.compound:C20719 keggC:C20719 JHIKFOISFAQTJQ-YZANBJIASA-N	Vancomycin aglycone
seed.compound:cpd31989 seedM:cpd31989 JHIKFOISFAQTJQ-GQVTWRLKSA-N	aglucovancomycin B balhimycin aglycon vancomycin aglycone
CHEBI:75954 chebi:75954 JHIKFOISFAQTJQ-YZANBJIASA-N	vancomycin aglycone zwitterion
CHEBI:47724 chebi:47724 JHIKFOISFAQTJQ-YZANBJIASA-N	vancomycin aglycone (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid Aglucovancomycin B Balhimycin aglycon
metacyc.compound:CPD-15745 metacycM:CPD-15745 JHIKFOISFAQTJQ-GQVTWRLKSA-N	vancomycin aglycone aglucovancomycin B balhimycin aglycon
keggC:M_C20719 seedM:M_cpd31296 seedM:M_cpd31989	secondary/obsolete/fantasy identifier