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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:55:31 UTC
Update Date2019-07-23 06:15:15 UTC
HMDB IDHMDB0034129
Secondary Accession Numbers
  • HMDB34129
Metabolite Identification
Common NameDehydroneotenone
DescriptionDehydroneotenone, also known as neotenone, dehydro, 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 lipid molecule. Dehydroneotenone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Dehydroneotenone has been detected, but not quantified in, jicama and pulses. This could make dehydroneotenone a potential biomarker for the consumption of these foods.
Structure
Data?1563862515
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
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point240 - 241 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.074 g/LALOGPS
logP3.08ALOGPS
logP2.96ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area67.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity86.81 m³·mol⁻¹ChemAxon
Polarizability33.8 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0439000000-e4693e3b19c0592ac5ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-90f4e5e0531da1ffa563Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0009000000-bf0223bb34690f310a9fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-2963000000-63e5af122ab1c47c8138Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-5e39d4a30b3b9e317a90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0009000000-b04674ad7e33e4795df5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-2954000000-3e36f94d807f4ba94e7fSpectrum
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
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.. .