Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38028
Common Name:	Bisdemethoxycurcumin
Systematic Name:	(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
RefMet Name:	Bisdemethoxycurcumin
Synonyms:	[PubChem Synonyms]
Exact Mass:	308.1049 (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:	C19H16O4
InChIKey:	PREBVFJICNPEKM-YDWXAUTNSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Linear diarylheptanoids
LIPID MAPS subclass:	Curcuminoids
Massbank MS spectra:	View MS spectra
SMILES:	Oc1ccc(cc1)/C=C/C(=O)CC(=O)/C=C/c1ccc(O)cc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5315472
CHEBI ID:	71045
HMDB ID:	HMDB0002114
Chemspider ID:	4474770
EPA CompTox DB:	DTXCID40813611
Plant Metabolite Hub(Pmhub):	MS000181255
PhytoHub ID:	PHUB001671

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