Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	24112
Common Name:	Apigenin 7,4'-dimethyl ether
Systematic Name:	5-Hydroxy-4',7-dimethoxyflavone
Synonyms:	Genkwanin 4'-methyl ether [PubChem Synonyms]
Exact Mass:	298.0841 (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:	C17H14O5
InChIKey:	LZERJKGWTQYMBB-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1ccc(cc1)c1cc(=O)c2c(cc(cc2o1)OC)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281601
LIPID MAPS ID:	LMPK12111029
CHEBI ID:	2769
HMDB ID:	HMDB0132454
KEGG ID:	C10019
NP-MRD ID(NMR):	NP0043838
Plant Metabolite Hub(Pmhub):	MS000012122
PhytoHub ID:	PHUB000862

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