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Showing Compound 4-(3,4-Dihydroxyphenyl)-2-hydroxy-1H-phenalen-1-one (FDB017657)

Record Information
Version1.0
Creation date2010-04-08 22:13:13 UTC
Update date2019-11-26 03:15:00 UTC
Primary IDFDB017657
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-(3,4-Dihydroxyphenyl)-2-hydroxy-1H-phenalen-1-one
Description4-(3,4-Dihydroxyphenyl)-2-hydroxy-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. 4-(3,4-Dihydroxyphenyl)-2-hydroxy-1H-phenalen-1-one has been detected, but not quantified in, fruits. This could make 4-(3,4-dihydroxyphenyl)-2-hydroxy-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 4-(3,4-Dihydroxyphenyl)-2-hydroxy-1H-phenalen-1-one.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
4-(3,4-Dihydroxyphenyl)-2-hydroxy-1H-phenalen-1-onedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0085 g/LALOGPS
logP3.16ALOGPS
logP3.43ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)8.77ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity88.33 m³·mol⁻¹ChemAxon
Polarizability31.35 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H12O4
IUPAC name4-(3,4-dihydroxyphenyl)-2-hydroxy-1H-phenalen-1-one
InChI IdentifierInChI=1S/C19H12O4/c20-15-7-5-11(8-16(15)21)12-6-4-10-2-1-3-13-18(10)14(12)9-17(22)19(13)23/h1-9,20-22H
InChI KeyZNAZPYKRTNDUEJ-UHFFFAOYSA-N
Isomeric SMILESOC1=CC2=C(C=CC3=C2C(=CC=C3)C1=O)C1=CC(O)=C(O)C=C1
Average Molecular Weight304.2962
Monoisotopic Molecular Weight304.073558872
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
  • Phenalen-1-one
  • Phenalen
  • Catechol
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Ketone
  • Enol
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.99%; H 3.97%; O 21.03%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data440 (e 4300) (MeOH)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-(3,4-Dihydroxyphenyl)-2-hydroxy-1H-phenalen-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004j-0091000000-d88629b283e95a60ccdfSpectrum
Predicted GC-MS4-(3,4-Dihydroxyphenyl)-2-hydroxy-1H-phenalen-1-one, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fs-4000940000-60a5d9441b9b30e27620Spectrum
Predicted GC-MS4-(3,4-Dihydroxyphenyl)-2-hydroxy-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, Positivesplash10-0a4i-0009000000-66ab770560dcff2d4938Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0259000000-50448d90f327370d6d32Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-1190000000-2b6a19b66fda82b38690Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-9a7ee21347c6dc841014Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0019000000-671ecc0e5281c740540bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0191000000-4edd674fcd838cdf9c63Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-65f36650821dd11e29eeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0029000000-1941a680170ca6c58c43Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0090000000-5b455220494f51872381Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-dee7626e8c41931932f4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0049000000-6c95cdd474b64711d880Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00r2-0290000000-fcd7da39a68e99825ca9Spectrum
NMRNot Available
ChemSpider ID9067299
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10892036
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38322
CRC / DFC (Dictionary of Food Compounds) IDMTH56-G:KYR70-R
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
FoodReference
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