Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	204313
Common Name:	Equol 4'-sulfate
Systematic Name:	(3S)-3-(4-sulfooxyphenyl)chroman-7-olate
Synonyms:	[PubChem Synonyms]
Exact Mass:	321.0433 (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:	C15H13O6S
InChIKey:	UXOJWGSGKUYMIA-GFCCVEGCSA-M
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Isoflavonoids
SMILES:	c1cc(cc2c1C[C@H](CO2)c1ccc(cc1)OS(=O)(=O)O)[O-]
Studies:	-

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External database links:

PubChem CID:	156960885
HMDB ID:	HMDB0240515

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