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

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equol

MNXM52438 is deprecated and here replaced by MNXM737658
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM737658
reference	chebi:34741
formula	C₁₅H₁₄O₃
global charge	0
mol weight	242.274
InChIKey	ADFCQWZHKCXPAJ-GFCCVEGCSA-N
InChI	InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1
SMILES	OC1=CC=C([C@H]2COC3=CC(O)=CC=C3C2)C=C1

MNX internals

InChI (mnx)	InChI=1/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1
SMILES (mnx)	[CH:1]1=[CH:4][C:13]([OH:16])=[CH:5][CH:2]=[C:10]1[C@@H:12]1[CH2:7][C:11]2=[C:15]([CH:8]=[C:14]([OH:17])[CH:6]=[CH:3]2)[O:18][CH2:9]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:34741 chebi:34741 ADFCQWZHKCXPAJ-GFCCVEGCSA-N	equol (-)-(S)-Equol (-)-Equol (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol (S)-(-)-4',7-Isoflavandiol (S)-3,4-dihydro-3-(4-hydroxyphenyl)-2H-1-Benzopyran-7-ol (S)-Equol 4',7-Dihydroxyisoflavan 4',7-Isoflavandiol Equol
metacyc.compound:CPD-14115 metacycM:CPD-14115 ADFCQWZHKCXPAJ-GFCCVEGCSA-N	(S)-equol (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol 4',7-isoflavandiol
hmdb:HMDB0002209 ADFCQWZHKCXPAJ-GFCCVEGCSA-N	Equol (+-)-Isomer OF equol (-)-(S)-Equol (-)-Equol (-)-equol (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol (S)-(-)-4',7-Isoflavandiol (S)-3,4-dihydro-3-(4-Hydroxyphenyl)-2H-1-benzopyran-7-ol (S)-Equol 3' Hydroxy equol 3'-Hydroxy-equol 4' Methoxy 7 isoflavanol 4' O Methyl equol 4',7-Dihydroxyisoflavan 4',7-Isoflavandiol 4'-Methoxy-7-isoflavanol 4'-O-Methyl equol 6' Hydroxy equol 6'-Hydroxy-equol AUS-131(S)-equol Equol, 4'-O-methyl
kegg.compound:C14131 keggC:C14131 ADFCQWZHKCXPAJ-GFCCVEGCSA-N	Equol (S)-Equol
seed.compound:cpd09832 seedM:cpd09832 ADFCQWZHKCXPAJ-GFCCVEGCSA-N	Equol (S)-equol 4',7-isoflavandiol
hmdb:HMDB02209 keggC:M_C14131 seedM:M_cpd09832	secondary/obsolete/fantasy identifier