Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78584
Common Name:	2,5,7-trihydroxy-4'-methoxyisoflavanone
Systematic Name:	(2R,3S)-2,7-dihydroxy-3-(4-methoxyphenyl)-4-oxo-chroman-5-olate
RefMet Name:	2,5,7-Trihydroxy-4'-methoxyisoflavanone
Synonyms:	[PubChem Synonyms]
Exact Mass:	302.0790 (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:	C16H14O6
InChIKey:	IIQJLBKXWGKSKE-CZUORRHYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Isoflavonoids
SMILES:	COc1ccc(cc1)[C@@H]1C(=O)c2c(cc(cc2O[C@H]1O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	25203449
CHEBI ID:	133308
HMDB ID:	HMDB0304042

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