Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22176
Common Name:	Daidzein
Systematic Name:	7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
RefMet Name:	Daidzein
Synonyms:	[PubChem Synonyms]
Exact Mass:	254.0579 (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:	C15H10O4
InChIKey:	ZQSIJRDFPHDXIC-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Isoflavonoids [PK1205]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(ccc1c1coc2cc(ccc2c1=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281708
LIPID MAPS ID:	LMPK12050038
CHEBI ID:	28197
HMDB ID:	HMDB0003312
KEGG ID:	C10208
Chemspider ID:	4445025
MetaCyc ID:	DAIDZEIN
NP-MRD ID(NMR):	NP0000025
EPA CompTox DB:	DTXCID102310
Plant Metabolite Hub(Pmhub):	MS000000559
PhytoHub ID:	PHUB000222

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