Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38759
Common Name:	Tetrahydrocurcumin
Systematic Name:	1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione
RefMet Name:	Tetrahydrocurcumin
Synonyms:	[PubChem Synonyms]
Exact Mass:	372.1573 (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:	C21H24O6
InChIKey:	LBTVHXHERHESKG-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Diarylheptanoids [C0002650]
ClassyFire subclass:	Linear diarylheptanoids [C0002651]
ClassyFire direct parent:	Curcuminoids [C0000356]
SMILES:	COc1cc(CCC(=O)CC(=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:	124072
CHEBI ID:	269844
HMDB ID:	HMDB0005789
Chemspider ID:	110569
EPA CompTox DB:	DTXCID40814168
Plant Metabolite Hub(Pmhub):	MS000072699

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