Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:42:33 UTC
Update Date2022-03-07 02:53:54 UTC
HMDB IDHMDB0033935
Secondary Accession Numbers
  • HMDB33935
Metabolite Identification
Common NameAnigorufone
DescriptionAnigorufone 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. Anigorufone has been detected, but not quantified in, fruits. This could make anigorufone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Anigorufone.
Structure
Data?1563862484
Synonyms
ValueSource
2-Hydroxy-9-phenyl-1H-phenalen-1-oneHMDB
2-Hydroxy-9-phenyl-phenalen-1-oneHMDB
Chemical FormulaC19H12O2
Average Molecular Weight272.2974
Monoisotopic Molecular Weight272.083729628
IUPAC Name2-hydroxy-9-phenyl-1H-phenalen-1-one
Traditional Name2-hydroxy-9-phenylphenalen-1-one
CAS Registry Number56252-32-5
SMILES
OC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C1
InChI Identifier
InChI=1S/C19H12O2/c20-16-11-14-8-4-7-13-9-10-15(12-5-2-1-3-6-12)18(17(13)14)19(16)21/h1-11,20H
InChI KeyACJJXELQAJQSLK-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
  • Phenalen-1-one
  • Phenalen
  • Aryl ketone
  • 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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point123 - 125 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.31 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0014 g/LALOGPS
logP4.03ALOGPS
logP4.04ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)9.79ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity84.37 m³·mol⁻¹ChemAxon
Polarizability29.32 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+167.33530932474
DeepCCS[M-H]-164.97730932474
DeepCCS[M-2H]-198.30830932474
DeepCCS[M+Na]+173.53530932474
AllCCS[M+H]+163.932859911
AllCCS[M+H-H2O]+160.132859911
AllCCS[M+NH4]+167.532859911
AllCCS[M+Na]+168.532859911
AllCCS[M-H]-167.632859911
AllCCS[M+Na-2H]-166.532859911
AllCCS[M+HCOO]-165.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AnigorufoneOC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C13897.8Standard polar33892256
AnigorufoneOC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C12442.2Standard non polar33892256
AnigorufoneOC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C12801.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Anigorufone,1TMS,isomer #1C[Si](C)(C)OC1=CC2=C3C(=C(C4=CC=CC=C4)C=CC3=CC=C2)C1=O2808.5Semi standard non polar33892256
Anigorufone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C(C4=CC=CC=C4)C=CC3=CC=C2)C1=O3036.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Anigorufone GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-0090000000-879b07310967977843092017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Anigorufone GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9028000000-4fda5459de42fe8800012017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Anigorufone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Anigorufone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anigorufone 10V, Positive-QTOFsplash10-00di-0090000000-193ef8092ceddd9300ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anigorufone 20V, Positive-QTOFsplash10-00di-0090000000-c216f323dadf06374c0a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anigorufone 40V, Positive-QTOFsplash10-014l-2290000000-b93d1ab47aa3e9021e792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anigorufone 10V, Negative-QTOFsplash10-00di-0090000000-0d514a2d00d9cdf0aa6d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anigorufone 20V, Negative-QTOFsplash10-00di-0090000000-5cbc5e4033f3f193a1f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anigorufone 40V, Negative-QTOFsplash10-00xu-1090000000-d250487b99cc52971aea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anigorufone 10V, Positive-QTOFsplash10-00di-0090000000-c145c134e7a1d3427f272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anigorufone 20V, Positive-QTOFsplash10-00di-0090000000-c145c134e7a1d3427f272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anigorufone 40V, Positive-QTOFsplash10-00r7-0090000000-2c529a53eccd7eff32252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anigorufone 10V, Negative-QTOFsplash10-00di-0090000000-61c6e7d71c517d8f72712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anigorufone 20V, Negative-QTOFsplash10-00di-0090000000-61c6e7d71c517d8f72712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anigorufone 40V, Negative-QTOFsplash10-00xu-0090000000-9ce5799d27c589a2e1982021-09-22Wishart LabView Spectrum
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 IDFDB012141
KNApSAcK IDC00038454
Chemspider ID552245
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound636472
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1839361
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.. .