Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (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:	C21H20O6
InChIKey:	VFLDPWHFBUODDF-FCXRPNKRSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Linear diarylheptanoids
LIPID MAPS subclass:	Curcuminoids
Massbank 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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All Database Links Calculated Properties Human Pathways

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
PhytoHub ID:	PHUB001408

Calculated physicochemical properties (?):

Heavy Atoms:	27
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	8
van der Waals Molecular volume:	351.68 Å3 molecule-1
Toplogical Polar Sufrace Area:	93.06 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	3.37
Molar Refractivity:	102.02
Fraction sp3 Carbons:	0.14
sp3 Carbons:	3

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