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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:55:43 UTC
Update Date2022-03-07 02:56:56 UTC
HMDB IDHMDB0041257
Secondary Accession Numbers
  • HMDB41257
Metabolite Identification
Common Name5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone
Description5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone has been detected, but not quantified in, citrus. This could make 5-hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H18O9
Average Molecular Weight402.3515
Monoisotopic Molecular Weight402.095082174
IUPAC Name3-hydroxy-5,7,8-trimethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-4H-chromen-4-one
Traditional Name3-hydroxy-5,7,8-trimethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)chromen-4-one
CAS Registry Number161697-25-2
SMILES
COC1=C2OCOC2=CC(=C1)C1=C(O)C(=O)C2=C(O1)C(OC)=C(OC)C=C2OC
InChI Identifier
InChI=1S/C20H18O9/c1-23-10-7-12(25-3)19(26-4)20-14(10)15(21)16(22)17(29-20)9-5-11(24-2)18-13(6-9)27-8-28-18/h5-7,22H,8H2,1-4H3
InChI KeyADHJMNNFIWLSBG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct ParentFlavonols
Alternative Parents
Substituents
  • 3p-methoxyflavonoid-skeleton
  • 5-methoxyflavonoid-skeleton
  • 7-methoxyflavonoid-skeleton
  • 8-methoxyflavonoid-skeleton
  • 3-hydroxyflavone
  • 3-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Benzodioxole
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Vinylogous ester
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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 Locations
  • Cytoplasm
  • Extracellular
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 IDFDB021165
KNApSAcK IDNot Available
Chemspider ID30777546
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753088
PDB IDNot Available
ChEBI ID172642
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.. .