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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:55:31 UTC
Update Date2022-03-07 02:53:59 UTC
HMDB IDHMDB0034129
Secondary Accession Numbers
  • HMDB34129
Metabolite Identification
Common NameDehydroneotenone
DescriptionDehydroneotenone belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, dehydroneotenone is considered to be a flavonoid. Dehydroneotenone has been detected, but not quantified in, jicamas (Pachyrhizus erosus) and pulses. This could make dehydroneotenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dehydroneotenone.
Structure
Thumb
Synonyms
ValueSource
Neotenone, dehydroHMDB
Chemical FormulaC19H12O6
Average Molecular Weight336.295
Monoisotopic Molecular Weight336.063388116
IUPAC Name6-(6-methoxy-2H-1,3-benzodioxol-5-yl)-5H-furo[3,2-g]chromen-5-one
Traditional Namedehydroneotenone
CAS Registry Number1242-81-5
SMILES
COC1=CC2=C(OCO2)C=C1C1=COC2=C(C=C3C=COC3=C2)C1=O
InChI Identifier
InChI=1S/C19H12O6/c1-21-15-7-18-17(24-9-25-18)5-11(15)13-8-23-16-6-14-10(2-3-22-14)4-12(16)19(13)20/h2-8H,9H2,1H3
InChI KeyHTTTWVGBBAOUEM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflav-2-enes
Direct ParentIsoflavones
Alternative Parents
Substituents
  • Furanoisoflavonoid skeleton
  • Isoflavone
  • Furanochromone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Benzodioxole
  • Benzofuran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Acetal
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point240 - 241 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.95 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
  • 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 IDFDB012402
KNApSAcK IDC00009436
Chemspider ID91032
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100751
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1840701
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.. .