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Showing Compound Hydroxyanigorufone (FDB012856)

Record Information
Version1.0
Creation date2010-04-08 22:10:24 UTC
Update date2019-11-26 03:07:44 UTC
Primary IDFDB012856
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHydroxyanigorufone
DescriptionHydroxyanigorufone 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. Hydroxyanigorufone has been detected, but not quantified in, a few different foods, such as bananas (Musa acuminata), french plantains (Musa X paradisiaca), and fruits. This could make hydroxyanigorufone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Hydroxyanigorufone.
CAS Number56252-02-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Hydroxy-9-(4-hydroxyphenyl)-1H-phenalen-1-oneHMDB
EmenoloneHMDB
Hydroxyanigorufonedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0072 g/LALOGPS
logP3.62ALOGPS
logP3.73ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.12ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity86.35 m³·mol⁻¹ChemAxon
Polarizability30.34 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H12O3
IUPAC name2-hydroxy-9-(4-hydroxyphenyl)-1H-phenalen-1-one
InChI IdentifierInChI=1S/C19H12O3/c20-14-7-4-11(5-8-14)15-9-6-12-2-1-3-13-10-16(21)19(22)18(15)17(12)13/h1-10,20-21H
InChI KeyHTELDEYOMOTOBI-UHFFFAOYSA-N
Isomeric SMILESOC1=CC=C(C=C1)C1=C2C(=O)C(O)=CC3=CC=CC(C=C1)=C23
Average Molecular Weight288.2968
Monoisotopic Molecular Weight288.07864425
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
  • Aryl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Ketone
  • Enol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.16%; H 4.20%; O 16.65%DFC
Melting PointMp 238-242°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHydroxyanigorufone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-06si-0090000000-c11b8fe90b80cc465057Spectrum
Predicted GC-MSHydroxyanigorufone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00xr-8009600000-beea274403311f7afbaaSpectrum
Predicted GC-MSHydroxyanigorufone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-418fac8b530b8c6ab5822015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0190000000-e0d9ecfd2b17558333b02015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kna-1290000000-0d52bcc3132f0f2bcb742015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-24ce8ed5137f02c127632015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-a2a574a007f55cef24522015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0apu-1090000000-cf88458c5b15d92d25902015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-9b8c528cd946b073787c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0090000000-9b8c528cd946b073787c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0090000000-c1d5123bb4f59375695f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-ad76c01409fa18536a262021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-ad76c01409fa18536a262021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0540-0090000000-49ce443ca6ba2e165d1e2021-09-22View Spectrum
NMRNot Available
ChemSpider ID9646582
ChEMBL IDCHEMBL1165215
KEGG Compound IDNot Available
Pubchem Compound ID11471752
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34449
CRC / DFC (Dictionary of Food Compounds) IDHDP23-X:HMN38-G
EAFUS IDNot Available
Dr. Duke IDEMENOLONE
BIGG IDNot Available
KNApSAcK IDC00037288
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 / Bioactivities
DescriptorIDDefinitionReference
Phytoalexin26115 A plant-derived compound that plays a biological role in defense against pathogens. It has therapeutic applications as an antimicrobial, antioxidant, and anti-inflammatory agent, with key medical uses in managing infections, cancer, and neurodegenerative diseases.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).