Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:00:50 UTC
Update Date2022-03-07 02:55:30 UTC
HMDB IDHMDB0037755
Secondary Accession Numbers
  • HMDB37755
Metabolite Identification
Common Name3,3',4',5,7,8-Hexamethoxyflavone
Description3,3',4',5,7,8-Hexamethoxyflavone belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, 3,3',4',5,7,8-hexamethoxyflavone is considered to be a flavonoid. 3,3',4',5,7,8-Hexamethoxyflavone has been detected, but not quantified in, citrus and sweet oranges (Citrus sinensis). This could make 3,3',4',5,7,8-hexamethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,3',4',5,7,8-Hexamethoxyflavone.
Structure
Thumb
Synonyms
ValueSource
2-(3,4-Dimethoxyphenyl)-3,5,7,8-tetramethoxy-4H-1-benzopyran-4-oneHMDB
3,5,7,8,3',4'-HexamethoxyflavoneHMDB
3-chloro-4-Methylanilinium hydrogen sulphateHMDB
Gossypetin hexamethyl etherHMDB
Chemical FormulaC21H22O8
Average Molecular Weight402.3946
Monoisotopic Molecular Weight402.13146768
IUPAC Name2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxy-4H-chromen-4-one
Traditional Namegossypetin hexamethyl ether
CAS Registry Number7741-47-1
SMILES
COC1=CC(OC)=C(OC)C2=C1C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1
InChI Identifier
InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(25-3)10-15(26-4)19(27-5)20(16)29-18/h7-10H,1-6H3
InChI KeyXBZIUXVIWRAJKB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent8-O-methylated flavonoids
Alternative Parents
Substituents
  • 3p-methoxyflavonoid-skeleton
  • 3-methoxyflavonoid-skeleton
  • 4p-methoxyflavonoid-skeleton
  • 5-methoxyflavonoid-skeleton
  • 7-methoxyflavonoid-skeleton
  • 8-methoxyflavonoid-skeleton
  • Flavone
  • 3-methoxychromone
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous ester
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • 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 Point170 - 172 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility15.03 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
  • 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 IDFDB016894
KNApSAcK IDC00004745
Chemspider ID128872
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146093
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1863441
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.. .