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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:09:28 UTC
Update Date2022-03-07 02:55:55 UTC
HMDB IDHMDB0038812
Secondary Accession Numbers
  • HMDB38812
Metabolite Identification
Common Name4,4'-Dihydroxy-2',6'-dimethoxychalcone
Description4,4'-Dihydroxy-2',6'-dimethoxychalcone belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups. Thus, 4,4'-dihydroxy-2',6'-dimethoxychalcone is considered to be a flavonoid. 4,4'-Dihydroxy-2',6'-dimethoxychalcone has been detected, but not quantified in, alcoholic beverages. This could make 4,4'-dihydroxy-2',6'-dimethoxychalcone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,4'-Dihydroxy-2',6'-dimethoxychalcone.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC17H16O5
Average Molecular Weight300.3059
Monoisotopic Molecular Weight300.099773622
IUPAC Name(2E)-1-(4-hydroxy-2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Traditional Name(2E)-1-(4-hydroxy-2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CAS Registry NumberNot Available
SMILES
COC1=CC(O)=CC(OC)=C1C(=O)\C=C\C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C17H16O5/c1-21-15-9-13(19)10-16(22-2)17(15)14(20)8-5-11-3-6-12(18)7-4-11/h3-10,18-19H,1-2H3/b8-5+
InChI KeySJULMVKFURWCFM-VMPITWQZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassCinnamylphenols
Direct ParentCinnamylphenols
Alternative Parents
Substituents
  • Cinnamylphenol
  • Hydroxycinnamic acid or derivatives
  • Methoxyphenol
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Anisole
  • Benzoyl
  • Methoxybenzene
  • Phenol ether
  • Aryl ketone
  • Styrene
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Enone
  • Alpha,beta-unsaturated ketone
  • Acryloyl-group
  • Ketone
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point192 - 193 °CNot 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 Locations
  • Membrane
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 IDFDB018238
KNApSAcK IDC00006956
Chemspider ID9198142
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11022960
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .