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
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Isoflavonoids [C0002506]
ClassyFire subclass:	O-methylated isoflavonoids [C0002586]
ClassyFire direct parent:	4'-O-methylated isoflavonoids [C0002606]
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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PubChem CID:	25203449
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