4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one (CHEM030733)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:06:47 UTC
Update Date2016-11-09 01:19:08 UTC
Accession NumberCHEM030733
Identification
Common Name4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one
ClassSmall Molecule
Description4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one is found in fruits. 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one is a constituent of Musa acuminata (dwarf banana) infected with Colletotrichum musae.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC19H14O5
Average Molecular Mass322.312 g/mol
Monoisotopic Mass322.084 g/mol
CAS Registry NumberNot Available
IUPAC Name4-(3,4-dihydroxyphenyl)-2,3-dihydroxy-2,3-dihydro-1H-phenalen-1-one
Traditional Name4-(3,4-dihydroxyphenyl)-2,3-dihydroxy-2,3-dihydrophenalen-1-one
SMILESOC1C(O)C2=C(C=CC3=C2C(=CC=C3)C1=O)C1=CC(O)=C(O)C=C1
InChI IdentifierInChI=1S/C19H14O5/c20-13-7-5-10(8-14(13)21)11-6-4-9-2-1-3-12-15(9)16(11)18(23)19(24)17(12)22/h1-8,18-21,23-24H
InChI KeyKYFLPCGJIAGYKZ-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Catechol
  • Aryl ketone
  • Aryl alkyl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Ketone
  • 1,2-diol
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.068 g/LALOGPS
logP2.51ALOGPS
logP2.08ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)8.92ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity87.97 m³·mol⁻¹ChemAxon
Polarizability32.41 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0091000000-81a6179074e467523085Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0002-2000290000-4449c2a60e262bee16f3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0019000000-f95c3537c340e4e59241Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-074l-0197000000-e67401c5a2516e135228Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06rj-0290000000-0d1e98bc74f13059e7c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-fbb1caa13cd91fbc5755Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0039000000-8558f3d4cd25be6a51edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03ei-0091000000-23b3bc00a702d8380d55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-f498f1704fd80e452808Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0079000000-d73e232c575318ff8aa0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-1090000000-1f323e55466c8f45eaabSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-d0961086dc653ba670a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0039000000-34023185a6f28daf747eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dr-0090000000-363f082fd67a96527f10Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0037110
FooDB IDFDB016103
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014374
ChEBI ID174345
PubChem Compound ID85362234
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.