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
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Linear diarylheptanoids
LIPID MAPS subclass:	Curcuminoids
Massbank MS spectra:	View MS spectra
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:	67263
HMDB ID:	HMDB0005789
Chemspider ID:	110569
EPA CompTox DB:	DTXCID40814168
Plant Metabolite Hub(Pmhub):	MS000072699

Calculated physicochemical properties (?):

Heavy Atoms:	27
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	10
van der Waals Molecular volume:	356.96 Å3 molecule-1
Toplogical Polar Sufrace Area:	93.06 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	3.21
Molar Refractivity:	100.59
Fraction sp3 Carbons:	0.33
sp3 Carbons:	7

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