Record Information
Version1.0
Creation date2010-04-08 22:10:35 UTC
Update date2019-11-26 03:08:08 UTC
Primary IDFDB013218
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one
Description2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one has been detected, but not quantified in, fruits. This could make 2,3-dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP2.67ALOGPS
logP2.68ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)12.15ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity84.01 m³·mol⁻¹ChemAxon
Polarizability30.49 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H14O3
IUPAC name2,3-dihydroxy-9-phenyl-2,3-dihydro-1H-phenalen-1-one
InChI IdentifierInChI=1S/C19H14O3/c20-17-14-8-4-7-12-9-10-13(11-5-2-1-3-6-11)16(15(12)14)18(21)19(17)22/h1-10,17,19-20,22H
InChI KeyXCXWPSAMZIDDPC-UHFFFAOYSA-N
Isomeric SMILESOC1C(O)C2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C1
Average Molecular Weight290.3127
Monoisotopic Molecular Weight290.094294314
Classification
Description Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassPhenylnaphthalenes
Direct ParentPhenylnaphthalenes
Alternative Parents
Substituents
  • Phenylnaphthalene
  • Phenalane
  • Aryl alkyl ketone
  • Aryl ketone
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Ketone
  • 1,2-diol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-0090000000-e3096c7e3b9388f03d7bSpectrum
Predicted GC-MS2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-9004300000-a876bed08b504f82fb85Spectrum
Predicted GC-MS2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-59b115d45344c4ed7e502016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01vo-0090000000-e686fdaa1d0469eee7df2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kur-0090000000-2d3c1047ded1321336d32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-5cb8bc2965c0bcd6d7db2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-cc97ce1817a228c5ce552016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-1090000000-7f28e9125128d0c812932016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-9c70290ef613696ea2ac2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-15ae157bffcfd2225a322021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ue9-0090000000-27287190c51b648eff352021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-a6c0896d990dc9fdbc512021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-0090000000-dc075360a778f62339202021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-0090000000-5089ca31e784c51165562021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34688
CRC / DFC (Dictionary of Food Compounds) IDKGQ97-D:HPR26-Q
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference