Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38078
Common Name:	Equol
Systematic Name:	(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
RefMet Name:	Equol
Synonyms:	[PubChem Synonyms]
Exact Mass:	242.0943 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C15H14O3
InChIKey:	ADFCQWZHKCXPAJ-GFCCVEGCSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Isoflavonoids [C0002506]
ClassyFire subclass:	Isoflavans [C0001612]
ClassyFire direct parent:	Isoflavanols [C0001828]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(ccc1[C@@H]1Cc2ccc(cc2OC1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	91469
CHEBI ID:	428126
HMDB ID:	HMDB0002209
KEGG ID:	C14131
Chemspider ID:	82594
EPA CompTox DB:	DTXCID2032392
Plant Metabolite Hub(Pmhub):	MS000000975

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y