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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:19:52 UTC
Update Date2022-03-07 02:53:47 UTC
HMDB IDHMDB0033586
Secondary Accession Numbers
  • HMDB33586
Metabolite Identification
Common Name2'-Hydroxy-4,4',6'-trimethoxychalcone
Description2'-Hydroxy-4,4',6'-trimethoxychalcone belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. 2'-Hydroxy-4,4',6'-trimethoxychalcone has been detected, but not quantified in, beverages. This could make 2'-hydroxy-4,4',6'-trimethoxychalcone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2'-Hydroxy-4,4',6'-trimethoxychalcone.
Structure
Thumb
Synonyms
ValueSource
Flavokawain aHMDB
Flavokavin aMeSH, HMDB
Chemical FormulaC18H18O5
Average Molecular Weight314.3325
Monoisotopic Molecular Weight314.115423686
IUPAC Name(2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
Traditional Nameflavokavain A
CAS Registry Number3420-72-2
SMILES
COC1=CC=C(\C=C\C(=O)C2=C(O)C=C(OC)C=C2OC)C=C1
InChI Identifier
InChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b9-6+
InChI KeyCGIBCVBDFUTMPT-RMKNXTFCSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassChalcones and dihydrochalcones
Direct Parent2'-Hydroxychalcones
Alternative Parents
Substituents
  • 2'-hydroxychalcone
  • Cinnamylphenol
  • Methoxyphenol
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Methoxybenzene
  • Anisole
  • Benzoyl
  • Aryl ketone
  • Phenoxy compound
  • Styrene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Ether
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point113 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility10.02 mg/L @ 25 °C (est)The Good Scents Company Information System
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 IDFDB011662
KNApSAcK IDC00006958
Chemspider ID4511445
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFlavokavain A
METLIN IDNot Available
PubChem Compound5355469
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1700741
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.. .