Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54333
Common Name:	2-hydroxy-2,3-dihydrogenistein
Systematic Name:	2,5,7-trihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
RefMet Name:	2-Hydroxy-2,3-dihydrogenistein
Synonyms:	2,5,7,4'-tetrahydroxyisoflavanol; 2,5,7-trihydroxy-3-(4-hydroxyphenyl)chroman-4-one; 2-Hydroxy-2,3-dihydrogenistein [PubChem Synonyms]
Exact Mass:	288.0634 (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:	C15H12O6
InChIKey:	UQOJAGBSKPHQOG-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Isoflavonoids
SMILES:	c1cc(ccc1C1C(=O)c2c(cc(cc2OC1O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443902
CHEBI ID:	31080
HMDB ID:	HMDB0304071
Plant Metabolite Hub(Pmhub):	MS000023139

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