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

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Coreopsin

	Properties	Image
MNX_ID	MNXM16409
reference	chebi:196639
formula	C₂₁H₂₂O₁₀
global charge	0
mol weight	434.397
InChIKey	QMVODIKHHIRSGI-RWGOFXMDSA-N
InChI	InChI=1S/C21H22O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-11-3-4-12(15(25)8-11)13(23)5-1-10-2-6-14(24)16(26)7-10/h1-8,17-22,24-29H,9H2/b5-1+/t17-,18-,19+,20-,21-/m1/s1
SMILES	O=C(/C=C/C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

MNX internals

InChI (mnx)	InChI=1/C21H22O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-11-3-4-12(15(25)8-11)13(23)5-1-10-2-6-14(24)16(26)7-10/h1-8,17-22,24-29H,9H2/b5-1+/t17-,18-,19+,20-,21-/m1/s1
SMILES (mnx)	[CH:1](=[CH:5]/[C:13]([C:12]1=[C:15]([OH:25])[CH:8]=[C:11]([O:30][C@H:21]2[C@H:20]([OH:29])[C@@H:19]([OH:28])[C@H:18]([OH:27])[C@@H:17]([CH2:9][OH:22])[O:31]2)[CH:3]=[CH:4]1)=[O:23])\[C:10]1=[CH:7][C:16]([OH:26])=[C:14]([OH:24])[CH:6]=[CH:2]1

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:196639 chebi:196639 QMVODIKHHIRSGI-RWGOFXMDSA-N	Coreopsin (E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
metacyc.compound:CPD-7390 metacycM:CPD-7390 QMVODIKHHIRSGI-RWGOFXMDSA-N	butein 4'-beta-D-glucoside coreopsin
seed.compound:cpd24777 seedM:cpd24777 QMVODIKHHIRSGI-RWGOFXMDSA-N	butein 4'-glucoside butein 4'-beta-D-glucoside coreopsin
seedM:M_cpd24777	secondary/obsolete/fantasy identifier