Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	64104
Common Name:	Demethoxycurcumin
Systematic Name:	(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
Synonyms:	(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione; (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-hepta-1,6-diene-3,5-dione; 4-hydroxycinnamoyl(feroyl)methane; 4-hydroxycinnamoyl(feruloyl)methane; BHCFM; curcuminII; demethoxycurcumin; feruloyl-p-hydroxycinnnamoylmethane [PubChem Synonyms]
Exact Mass:	338.1154 (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:	C20H18O5
InChIKey:	HJTVQHVGMGKONQ-LUZURFALSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Diarylheptanoids [C0002650]
ClassyFire subclass:	Linear diarylheptanoids [C0002651]
ClassyFire direct parent:	Curcuminoids [C0000356]
MoNA MS spectra:	View MS spectra
SMILES:	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O)ccc1O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5469424
CHEBI ID:	65737
HMDB ID:	HMDB0033801
EPA CompTox DB:	DTXCID301318746
Plant Metabolite Hub(Pmhub):	MS000153813

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