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

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Cartormin

	Properties	Image
MNX_ID	MNXM120302
reference	chebi:168612
formula	C₂₇H₂₉NO₁₃
global charge	0
mol weight	575.523
InChIKey	DDYOBOBXPBUGTA-ZZXKWVIFSA-N
InChI	InChI=1S/C27H29NO13/c29-8-16-20(35)21(36)22(37)26(41-16)27(39)24-12(7-13(28-24)23-19(34)15(32)9-40-23)18(33)17(25(27)38)14(31)6-3-10-1-4-11(30)5-2-10/h1-7,15-16,19-23,26,28-30,32-37,39H,8-9H2/b6-3+
SMILES	O=C(/C=C/C1=CC=C(O)C=C1)C1=C(O)C2=C(NC(C3OCC(O)C3O)=C2)C(O)(C2OC(CO)C(O)C(O)C2O)C1=O

MNX internals

InChI (mnx)	InChI=1/C27H29NO13/c29-8-16-20(35)21(36)22(37)26(41-16)27(39)24-12(7-13(28-24)23-19(34)15(32)9-40-23)18(33)17(25(27)38)14(31)6-3-10-1-4-11(30)5-2-10/h1-7,15-16,19-23,26,28-30,32-37,39H,8-9H2/b6-3+/t15?,16?,19?,20?,21?,22?,23?,26?,27?
SMILES (mnx)	[CH:1]1=[CH:4][C:11]([OH:30])=[CH:5][CH:2]=[C:10]1/[CH:3]=[CH:6]/[C:14]([C:17]1=[C:18]([OH:33])[C:12]2=[C:24]([C:27]([CH:26]3[CH:22]([OH:37])[CH:21]([OH:36])[CH:20]([OH:35])[CH:16]([CH2:8][OH:29])[O:41]3)([OH:39])[C:25]1=[O:38])[NH:28][C:13]([CH:23]1[CH:19]([OH:34])[CH:15]([OH:32])[CH2:9][O:40]1)=[CH:7]2)=[O:31]

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
CHEBI:168612 chebi:168612 DDYOBOBXPBUGTA-ZZXKWVIFSA-N	Cartormin 2-(3,4-dihydroxyoxolan-2-yl)-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-one
hmdb:HMDB0035209 DDYOBOBXPBUGTA-ZZXKWVIFSA-N	Cartormin 2-(3,4-dihydroxyoxolan-2-yl)-4,7-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-one 2-(3,4-dihydroxyoxolan-2-yl)-4,7-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-1H-indol-6-one
hmdb:HMDB35209	secondary/obsolete/fantasy identifier