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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 06:55:21 UTC
Update Date2021-09-23 06:55:21 UTC
HMDB IDHMDB0302135
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexahydrocurcumin
DescriptionHexahydrocurcumin is a member of the class of compounds known as curcuminoids. Curcuminoids are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. Hexahydrocurcumin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Hexahydrocurcumin can be found in ginger, which makes hexahydrocurcumin a potential biomarker for the consumption of this food product.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H26O6
Average Molecular Weight374.4275
Monoisotopic Molecular Weight374.172938564
IUPAC Name5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one
Traditional Name5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC(OC)=C(O)C=C2)=C1
InChI Identifier
InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3
InChI KeyRSAHICAPUYTWHW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDiarylheptanoids
Sub ClassLinear diarylheptanoids
Direct ParentCurcuminoids
Alternative Parents
Substituents
  • Curcumin
  • Gingerol
  • Methoxyphenol
  • Fatty alcohol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Beta-hydroxy ketone
  • Fatty acyl
  • Benzenoid
  • Ketone
  • Secondary alcohol
  • Ether
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001897
KNApSAcK IDC00035640
Chemspider ID4476682
KEGG Compound IDC17826
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5318039
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available