Metabolomics Structure Database

 
MW REGNO: 38100
Common Name:Curcumin
Systematic Name:(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
RefMet Name:Curcumin
Synonyms: [PubChem Synonyms]
Exact Mass:
368.1260 (neutral)    Calculate m/z:
Formula:C21H20O6
InChIKey:VFLDPWHFBUODDF-FCXRPNKRSA-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(c(c2)OC)O)ccc1O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:969516
CHEBI ID:3962
HMDB ID:HMDB0002269
KEGG ID:C10443
Chemspider ID:839564
EPA CompTox DB:DTXCID20809719
Plant Metabolite Hub(Pmhub):MS000000314

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

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