Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	114765
Common Name:	5,7,3',4'-Tetrahydroxy-8-methylisoflavan
Systematic Name:	3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methyl-2,3-dihydrochromen-4-one
RefMet Name:	5,7,3',4'-Tetrahydroxy-8-methylisoflavan
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:	BCFFUXZOSSJEAN-UHFFFAOYSA-N
ClassyFire superclass:	Polyketides
SMILES:	Cc1c(cc(c2C(=O)C(COc12)c1ccc(c(c1)O)O)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	10685744
Natural Products Atlas ID:	NPA004482

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