Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46938
Common Name:	Gingerenone A
Systematic Name:	(4E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
RefMet Name:	Gingerenone A
Synonyms:	[PubChem Synonyms]
Exact Mass:	356.1624 (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:	C21H24O5
InChIKey:	FWDXZNKYDTXGOT-GQCTYLIASA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Diarylheptanoids [C0002650]
ClassyFire subclass:	Linear diarylheptanoids [C0002651]
ClassyFire direct parent:	Linear diarylheptanoids [C0002651]
SMILES:	COc1cc(CC/C=C/C(=O)CCc2ccc(c(c2)OC)O)ccc1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281775
HMDB ID:	HMDB0035403
KEGG ID:	C10460
Chemspider ID:	4445088
Plant Metabolite Hub(Pmhub):	MS000021653

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