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

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indican

	Properties	Image
MNX_ID	MNXM4620
reference	chebi:16700
formula	C₁₄H₁₇NO₆
global charge	0
mol weight	295.291
InChIKey	XVARCVCWNFACQC-RKQHYHRCSA-N
InChI	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
SMILES	OC[C@H]1O[C@@H](OC2=CNC3=C2C=CC=C3)[C@H](O)[C@@H](O)[C@@H]1O

MNX internals

InChI (mnx)	InChI=1/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
SMILES (mnx)	[CH:1]1=[CH:2][CH:4]=[C:8]2[C:7](=[CH:3]1)[C:9]([O:20][C@H:14]1[C@H:13]([OH:19])[C@@H:12]([OH:18])[C@H:11]([OH:17])[C@@H:10]([CH2:6][OH:16])[O:21]1)=[CH:5][NH:15]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:16700 chebi:16700 XVARCVCWNFACQC-RKQHYHRCSA-N	indican 1H-indol-3-yl beta-D-glucopyranoside Indican Indican, plant
hmdb:HMDB0061755 XVARCVCWNFACQC-RKQHYHRCSA-N	Indican (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol 1H-indol-3-yl beta-D-Glucopyranoside 1H-indol-3-yl beta-D-glucopyranoside 1H-indol-3-yl beta-Glucopyranoside 3-(Glucosyloxy)indole Indican, plant Indoxyl-beta-D-glucoside Uroxanthin
seed.compound:cpd05389 seedM:cpd05389 XVARCVCWNFACQC-RKQHYHRCSA-N	Indican 2-(hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-3,4,5- triol Indican, plant indican
kegg.compound:C08481 keggC:C08481 XVARCVCWNFACQC-RQICVUQASA-N	Indican Indican, plant
metacyc.compound:INDICAN metacycM:INDICAN XVARCVCWNFACQC-RKQHYHRCSA-N	indican 2-(hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-3,4,5- triol
hmdb:HMDB61755 chebi:14438 chebi:5895 keggC:M_C08481 seedM:M_cpd05389	secondary/obsolete/fantasy identifier