Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	23090
Common Name:	Apigenin
Systematic Name:	5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
RefMet Name:	Apigenin
Synonyms:	[PubChem Synonyms]
Exact Mass:	270.0528 (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:	C15H10O5
InChIKey:	KZNIFHPLKGYRTM-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(ccc1c1cc(=O)c2c(cc(cc2o1)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:	5280443
LIPID MAPS ID:	LMPK12110005
CHEBI ID:	18388
HMDB ID:	HMDB0002124
KEGG ID:	C01477
Chemspider ID:	4444100
METLIN ID:	3397
NP-MRD ID(NMR):	NP0043837
EPA CompTox DB:	DTXCID902391
Plant Metabolite Hub(Pmhub):	MS000000017
PhytoHub ID:	PHUB000861

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