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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:06 UTC
Update Date2022-03-07 02:52:26 UTC
HMDB IDHMDB0030152
Secondary Accession Numbers
  • HMDB30152
Metabolite Identification
Common Name4'-Hydroxy-5,7-dimethoxyflavan
Description4'-Hydroxy-5,7-dimethoxyflavan 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. Based on a literature review very few articles have been published on 4'-Hydroxy-5,7-dimethoxyflavan.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC17H18O4
Average Molecular Weight286.3224
Monoisotopic Molecular Weight286.120509064
IUPAC Name4-(5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenol
Traditional Name4-(5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenol
CAS Registry Number103963-45-7
SMILES
COC1=CC(OC)=C2CCC(OC2=C1)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C17H18O4/c1-19-13-9-16(20-2)14-7-8-15(21-17(14)10-13)11-3-5-12(18)6-4-11/h3-6,9-10,15,18H,7-8H2,1-2H3
InChI KeyAVMGPGZQJKDABF-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
  • 5-methoxyflavonoid-skeleton
  • 7-methoxyflavonoid-skeleton
  • 4'-hydroxyflavonoid
  • Monohydroxyflavonoid
  • Hydroxyflavonoid
  • Flavan
  • 1-benzopyran
  • Chromane
  • Benzopyran
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point134 - 135 °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 IDFDB001961
KNApSAcK IDC00008755
Chemspider ID10290093
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14137568
PDB IDNot Available
ChEBI ID174739
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.. .