Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50645
Common Name:	Vestitone
Systematic Name:	(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one
RefMet Name:	Vestitone
Synonyms:	(3R)-vestitol; (3R)-vestitone; 2,3-Dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one; 7,2'-Dihydroxy-4'-methoxyisoflavanone [PubChem Synonyms]
Exact Mass:	286.0841 (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:	C16H14O5
InChIKey:	WQCJOKYOIJVEFN-ZDUSSCGKSA-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]
MoNA MS spectra:	View MS spectra
SMILES:	COc1ccc([C@@H]2COc3cc(ccc3C2=O)O)c(c1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439310
CHEBI ID:	16786
HMDB ID:	HMDB0031620
KEGG ID:	C00786
MetaCyc ID:	VESTITONE
EPA CompTox DB:	DTXCID10964028
Plant Metabolite Hub(Pmhub):	MS000010961

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