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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:32:55 UTC
Update Date2022-03-07 02:54:55 UTC
HMDB IDHMDB0036411
Secondary Accession Numbers
  • HMDB36411
Metabolite Identification
Common Name5-Hydroxy-4',7-dimethoxy-6-methylflavone
Description5-Hydroxy-4',7-dimethoxy-6-methylflavone belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 5-hydroxy-4',7-dimethoxy-6-methylflavone is considered to be a flavonoid. 5-Hydroxy-4',7-dimethoxy-6-methylflavone has been detected, but not quantified in, several different foods, such as herbs and spices, teas (Camellia sinensis), red tea, herbal tea, and black tea. This could make 5-hydroxy-4',7-dimethoxy-6-methylflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Hydroxy-4',7-dimethoxy-6-methylflavone.
Structure
Data?1563862871
Synonyms
Chemical FormulaC18H16O5
Average Molecular Weight312.3166
Monoisotopic Molecular Weight312.099773622
IUPAC Name5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-chromen-4-one
Traditional Name8-desmethyleucalyptin
CAS Registry Number5689-38-3
SMILES
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(C)=C2O
InChI Identifier
InChI=1S/C18H16O5/c1-10-14(22-3)9-16-17(18(10)20)13(19)8-15(23-16)11-4-6-12(21-2)7-5-11/h4-9,20H,1-3H3
InChI KeyQPWOSZAYIILLKU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent7-O-methylated flavonoids
Alternative Parents
Substituents
  • 4p-methoxyflavonoid-skeleton
  • 7-methoxyflavonoid-skeleton
  • 5-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point187 - 188 °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 IDFDB015291
KNApSAcK IDC00003990
Chemspider ID24843986
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15715157
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.. .