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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:21 UTC
Update Date2022-03-07 02:52:43 UTC
HMDB IDHMDB0030840
Secondary Accession Numbers
  • HMDB30840
Metabolite Identification
Common Name2-Methoxy-9-phenyl-1H-phenalen-1-one
Description2-Methoxy-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. Based on a literature review very few articles have been published on 2-Methoxy-9-phenyl-1H-phenalen-1-one.
Structure
Data?1563862046
SynonymsNot Available
Chemical FormulaC20H14O2
Average Molecular Weight286.324
Monoisotopic Molecular Weight286.099379692
IUPAC Name2-methoxy-9-phenyl-1H-phenalen-1-one
Traditional Name2-methoxy-9-phenylphenalen-1-one
CAS Registry Number56252-05-2
SMILES
COC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C1
InChI Identifier
InChI=1S/C20H14O2/c1-22-17-12-15-9-5-8-14-10-11-16(13-6-3-2-4-7-13)19(18(14)15)20(17)21/h2-12H,1H3
InChI KeyNXRGWQRQXPUQSX-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
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point107 - 109 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00015 g/LALOGPS
logP4.95ALOGPS
logP4.15ChemAxon
logS-6.3ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity89.12 m³·mol⁻¹ChemAxon
Polarizability31.38 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
DarkChem[M+H]+166.831661259
DarkChem[M-H]-167.42331661259
DeepCCS[M+H]+173.03230932474
DeepCCS[M-H]-170.67430932474
DeepCCS[M-2H]-204.59130932474
DeepCCS[M+Na]+179.81730932474
AllCCS[M+H]+167.632859911
AllCCS[M+H-H2O]+163.932859911
AllCCS[M+NH4]+171.132859911
AllCCS[M+Na]+172.132859911
AllCCS[M-H]-172.932859911
AllCCS[M+Na-2H]-171.932859911
AllCCS[M+HCOO]-170.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methoxy-9-phenyl-1H-phenalen-1-oneCOC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C13729.2Standard polar33892256
2-Methoxy-9-phenyl-1H-phenalen-1-oneCOC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C12491.9Standard non polar33892256
2-Methoxy-9-phenyl-1H-phenalen-1-oneCOC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C12819.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-052r-0090000000-b19c523dfb16876142bf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 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 - 2-Methoxy-9-phenyl-1H-phenalen-1-one 10V, Positive-QTOFsplash10-000i-0090000000-97513d2f6524f690dd662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 20V, Positive-QTOFsplash10-000i-0090000000-d4e902ef8c25222f315a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 40V, Positive-QTOFsplash10-05fr-2090000000-cf717a451ef0e627a4b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 10V, Negative-QTOFsplash10-000i-0090000000-bb08aa7050ac258b678b2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 20V, Negative-QTOFsplash10-000i-0090000000-a674c90fe020a1f0e6c72016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 40V, Negative-QTOFsplash10-014i-1090000000-380729ae46ccfe0952322016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 10V, Negative-QTOFsplash10-000i-0090000000-9ac83cb5c127396e12192021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 20V, Negative-QTOFsplash10-000i-0090000000-9ac83cb5c127396e12192021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 40V, Negative-QTOFsplash10-0a4i-0090000000-bc748698c582e13074942021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 10V, Positive-QTOFsplash10-000i-0090000000-9514f8f56e0fc9d0bd482021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 20V, Positive-QTOFsplash10-000i-0090000000-9514f8f56e0fc9d0bd482021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 40V, Positive-QTOFsplash10-0a70-0090000000-293bde3e22eaa8f6975c2021-09-24Wishart 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 IDFDB002797
KNApSAcK IDC00039750
Chemspider ID8260926
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10085389
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .