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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:43:07 UTC
Update Date2021-09-24 06:43:07 UTC
HMDB IDHMDB0304048
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,7-dihydroxy-4'-methoxyisoflavanone
Description2,7-dihydroxy-4'-methoxyisoflavanone is a member of the class of compounds known as 4'-o-methylated isoflavonoids. 4'-o-methylated isoflavonoids are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. 2,7-dihydroxy-4'-methoxyisoflavanone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2,7-dihydroxy-4'-methoxyisoflavanone can be found in a number of food items such as rice, mango, wild rice, and purslane, which makes 2,7-dihydroxy-4'-methoxyisoflavanone a potential biomarker for the consumption of these food products.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC16H14O5
Average Molecular Weight286.283
Monoisotopic Molecular Weight286.084123551
IUPAC Name2,7-dihydroxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name2,7-dihydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)C1C(O)OC2=C(C=CC(O)=C2)C1=O
InChI Identifier
InChI=1S/C16H14O5/c1-20-11-5-2-9(3-6-11)14-15(18)12-7-4-10(17)8-13(12)21-16(14)19/h2-8,14,16-17,19H,1H3
InChI KeyPKQQPELXMZRYJY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassO-methylated isoflavonoids
Direct Parent4'-O-methylated isoflavonoids
Alternative Parents
Substituents
  • 4p-methoxyisoflavonoid
  • 2-hydroxyisoflavanone
  • Hydroxyisoflavonoid
  • Isoflavanol
  • Isoflavanone
  • Isoflavan
  • Chromone
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Aryl alkyl ketone
  • Aryl ketone
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Hemiacetal
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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 IDFDB030307
KNApSAcK IDNot Available
Chemspider ID8036362
KEGG Compound IDC16190
BioCyc IDCPD-3502
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID62734
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