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

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scopolin

	Properties	Image
MNX_ID	MNXM4822
reference	chebi:16065
formula	C₁₆H₁₈O₉
global charge	0
mol weight	354.311
InChIKey	SGTCGCCQZOUMJJ-YMILTQATSA-N
InChI	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
SMILES	COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(=O)C=CC2=C1

MNX internals

InChI (mnx)	InChI=1/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
SMILES (mnx)	[CH3:1][O:22][C:9]1=[C:10]([O:24][C@H:16]2[C@H:15]([OH:21])[C@@H:14]([OH:20])[C@H:13]([OH:19])[C@@H:11]([CH2:6][OH:17])[O:25]2)[CH:5]=[C:8]2[C:7](=[CH:4]1)[CH:2]=[CH:3][C:12](=[O:18])[O:23]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:16065 chebi:16065 SGTCGCCQZOUMJJ-YMILTQATSA-N	scopolin 6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside 7-(beta-D-glucopyranosoyloxy)-6-methoxy-2H-1-benzopyran-2-one Scopolin
kegg.compound:C01527 keggC:C01527 SGTCGCCQZOUMJJ-YMILTQATSA-N	Scopolin
seed.compound:cpd01077 seedM:cpd01077 SGTCGCCQZOUMJJ-YMILTQATSA-N	Scopolin scopolin
metacyc.compound:SCOPOLIN metacycM:SCOPOLIN SGTCGCCQZOUMJJ-YMILTQATSA-N	scopolin
chebi:15068 chebi:26612 chebi:9058 keggC:M_C01527 seedM:M_cpd01077	secondary/obsolete/fantasy identifier