Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22175
Common Name:	Formononetin
Systematic Name:	7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
RefMet Name:	Formononetin
Synonyms:	[PubChem Synonyms]
Exact Mass:	268.0736 (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:	C16H12O4
InChIKey:	HKQYGTCOTHHOMP-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Isoflavonoids [PK1205]
MoNA MS spectra:	View MS spectra
SMILES:	COc1ccc(cc1)c1coc2cc(ccc2c1=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280378
LIPID MAPS ID:	LMPK12050037
CHEBI ID:	18088
HMDB ID:	HMDB0005808
KEGG ID:	C00858
Chemspider ID:	4444070
MetaCyc ID:	FORMONONETIN
EPA CompTox DB:	DTXCID502311
Plant Metabolite Hub(Pmhub):	MS000000366

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